arXiv subjects

V. Wakelam

Publications and source records attributed to V. Wakelam.

At least 55 records · Page 3Linked to original sources

arXiv2017

Binding energies: new values and impact on the efficiency of chemical desorption

Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely depends on the formalism used and the associated parameters. Among these parameters, binding energies are probably the most uncertain ones for the moment. We propose a new model to compute binding energy of species to water ice surfaces. We have also compared the model results using either the new chemical desorption model proposed by Minissale et al. (2016) or the one of Garrod et al. (2007). The new binding energies have a strong impact on the formation of complex organic molecules. In addition, the new chemical desorption model from Minissale produces a much smaller desorption of these species and also of methanol. Combining the two effects, the abundances of CH3OH and COMs observed in cold cores cannot be reproduced by astrochemical models anymore.

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arXiv2016

Chemistry of TMC-1 with multiply deuterated species and spin chemistry of H2, H2+, H3+ and their isotopologues

Deuterated species are unique and powerful tools in astronomy since they can probe the physical conditions, chemistry, and ionization level of various astrophysical media. Recent observations of several deuterated species along with some of their spin isomeric forms have rekindled the interest for more accurate studies on deuterium fractionation. This paper presents the first publicly available chemical network of multiply deuterated species along with spin chemistry implemented on the latest state-of-the-art gas-grain chemical code `NAUTILUS'. D/H ratios for all deuterated species observed at different positions of TMC-1 are compared with the results of our model, which considers multiply deuterated species along with the spin chemistry of light hydrogen bearing species H2, H2+, H3+ and their isotopologues. We also show the differences in the modeled abundances of non-deuterated species after the inclusion of deuteration and spin chemistry in the model. Finally, we present a list of potentially observable deuterated species in TMC-1 awaiting detection.

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arXiv2016

A New Reference Chemical Composition for TMC-1

Recent detections of complex organic molecules in dark clouds have rekindled interest in the astrochemical modeling of these environments. Because of its relative closeness and rich molecular complexity, TMC-1 has been extensively observed to study the chemical processes taking place in dark clouds. We use local thermodynamical equilibrium radiative transfer modeling coupled with a Bayesian statistical method which takes into account outliers to analyze the data from the Nobeyama spectral survey of TMC-1 between 8 and 50 GHz. We compute the abundance relative to molecular hydrogen of 57 molecules, including 19 isotopologues in TMC-1 along with their associated uncertainty. The new results are in general agreement with previous abundance determination from Ohishi & Kaifu and the values reported in the review from Agundez & Wakelam. However, in some cases, large opacity and low signal to noise effects allow only upper or lower limits to be derived, respectively.

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arXiv2016

Importance of the H2 abundance in protoplanetary disk ices for the molecular layer chemical composition

Protoplanetary disks are the target of many chemical studies (both observational and theoretical) as they contain the building material for planets. Their large vertical and radial gradients in density and temperature make them challenging objects for chemical models. In the outer part of these disks, the large densities and low temperatures provide a particular environment where the binding of species onto the dust grains can be very efficient and can affect the gas-phase chemical composition. We attempt to quantify to what extent the vertical abundance profiles and the integrated column densities of molecules predicted by a detailed gas-grain code are affected by the treatment of the molecular hydrogen physisorption at the surface of the grains. We performed three different models using the Nautilus gas-grain code. One model uses a H2 binding energy on the surface of water (440 K) and produces strong sticking of H2. Another model uses a small binding energy of 23 K (as if there were already a monolayer of H2), and the sticking of H$_2$ is almost negligible. Finally, the remaining model is an intermediate solution known as the encounter desorption mechanism. We show that the efficiency of molecular hydrogen binding (and thus its abundance at the surface of the grains) can have a quantitative effect on the predicted column densities in the gas phase of major species such as CO, CS, CN, and HCN.

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arXiv2016

Chemistry in Disks X: The Molecular Content of Proto-planetary Disks in Taurus

(abridged) We used the IRAM 30-m to perform a sensitive wideband survey of 30 protoplanetary disks in the Taurus Auriga region. We simultaneously observed HCO$^+$(3-2), HCN(3-2), C$_2$H(3-2), CS(5-4), and two transitions of SO. We combine the results with a previous survey which observed $^{13}$CO (2-1), CN(2-1), two o-H$_2$CO lines and one of SO. We use available interferometric data to derive excitation temperatures of CN and C$_2$H in several sources. We determine characteristic sizes of the gas disks and column densities of all molecules using a parametric power-law disk model. Our study is mostly sensitive to molecules at 200-400 au from the stars. We compare the derived column densities to the predictions of an extensive gas-grain chemical disk model, under conditions representative of T Tauri disks. This survey provides 20 new detections of HCO$^+$ in disks, 18 in HCN, 11 in C$_2$H, 8 in CS and 4 in SO. HCO$^+$ is detected in almost all sources, and its J=3-2 line is essentially optically thick, providing good estimates of the disk radii. The other transitions are (at least partially) optically thin. Variations of the column density ratios do not correlate with any specific property of the star or disk. Disks around Herbig Ae stars appear less rich in molecules than those around T Tauri stars, although the sample remains small. SO is only found in the (presumably younger) embedded objects, perhaps reflecting an evolution of the S chemistry due to increasing depletion with time. Overall, the molecular column densities, and in particular the CN/HCN and CN/C$_2$H ratios, are well reproduced by gas-grain chemistry in cold disks. This study provides a census of simple molecules in disks of radii $> 200-300$ au. Extending that to smaller disks, or searching for less abundant or more complex molecules requires a much more sensitive facility, i.e. NOEMA and ALMA.

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arXiv2016

Chemical and physical characterization of collapsing low-mass prestellar dense cores

The first hydrostatic core, also called the first Larson core, is one of the first steps in low-mass star formation, as predicted by theory. With recent and future high performance telescopes, details of these first phases become accessible, and observations may confirm theory and even bring new challenges for theoreticians. In this context, we study from a theoretical point of view the chemical and physical evolution of the collapse of prestellar cores until the formation of the first Larson core, in order to better characterize this early phase in the star formation process. We couple a state-of-the-art hydrodynamical model with full gas-grain chemistry, using different assumptions on the magnetic field strength and orientation. We extract the different components of each collapsing core (i.e., the central core, the outflow, the disk, the pseudodisk, and the envelope) to highlight their specific physical and chemical characteristics. Each component often presents a specific physical history, as well as a specific chemical evolution. From some species, the components can clearly be differentiated. The different core models can also be chemically differentiated. Our simulation suggests some chemical species as tracers of the different components of a collapsing prestellar dense core, and as tracers of the magnetic field characteristics of the core. From this result, we pinpoint promising key chemical species to be observed.

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arXiv2015

A proposed chemical scheme for HCCO formation in cold dense clouds

The ketenyl radical (HCCO) has recently been discovered in two cold dense clouds with a non-negligible abundance of a few 1e-11 (compared to H2) (Agundez et al. 2015). Until now, no chemical network has been able to reproduce this observation. We propose here a chemical scheme that can reproduce HCCO abundances together with HCO, H2CCO and CH3CHO in the dark clouds Lupus-1A and L486. The main formation pathway for HCCO is the OH + CCH -> HCCO + H reaction as suggested by Agundez et al. (2015) but with a much larger rate coefficient than used in current models. Since this reaction has never been studied experimentally or theoretically, this larger value is based on a comparison with other similar systems.

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arXiv2015

The GSO Data Centre

Hereafter we describe the activities of the $Grand \, Sud-Ouest$ Data Centre operated for INSU/CNRS by the OMP-IRAP and the Université Paul Sabatier (Toulouse), in a collaboration with the OASU-LAB (Bordeaux) and OREME-LUPM (Montpellier).

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arXiv2015

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$_2$, and to a lesser extent s-CH$_4$) instead of being evaporated over a wide range of temperature. The canonical gas-phase abundance of 10$^{-4}$ is only reached above about 30-35 K. The dominant Carbon bearing entity depends on the temperature structure and age of the disk. The chemical evolution of CO is also sensitive to the cosmic rays ionization rate. Larger gas phase CO abundances are found in younger disks. Initial conditions, such as parent cloud age and density, have a limited impact. This study reveals that CO gas-phase abundance is heavily dependent on grain surface processes, which remain very incompletely understood so far. The strong dependence on dust temperature profile makes CO a poor tracer of the gas-phase content of disks.

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arXiv2015

Sensitive survey for 13CO, CN, H2CO, and SO in the disks of T Tauri and Herbig Ae stars II: Stars in $ρ$ Oph and upper Scorpius

We attempt to determine the molecular composition of disks around young low-mass stars in the $ρ$ Oph region and to compare our results with a similar study performed in the Taurus-Auriga region. We used the IRAM 30 m telescope to perform a sensitive search for CN N=2-1 in 29 T Tauri stars located in the $ρ$ Oph and upper Scorpius regions. $^{13}$CO J=2-1 is observed simultaneously to provide an indication of the level of confusion with the surrounding molecular cloud. The bandpass also contains two transitions of ortho-H$_2$CO, one of SO, and the C$^{17}$O J=2-1 line, which provides complementary information on the nature of the emission. Contamination by molecular cloud in $^{13}$CO and even C$^{17}$O is ubiquitous. The CN detection rate appears to be lower than for the Taurus region, with only four sources being detected (three are attributable to disks). H$_2$CO emission is found more frequently, but appears in general to be due to the surrounding cloud. The weaker emission than in Taurus may suggest that the average disk size in the $ρ$ Oph region is smaller than in the Taurus cloud. Chemical modeling shows that the somewhat higher expected disk temperatures in $ρ$ Oph play a direct role in decreasing the CN abundance. Warmer dust temperatures contribute to convert CN into less volatile forms. In such a young region, CN is no longer a simple, sensitive tracer of disks, and observations with other tracers and at high enough resolution with ALMA are required to probe the gas disk population.

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arXiv2015

The 2014 KIDA network for interstellar chemistry

Chemical models used to study the chemical composition of the gas and the ices in the interstellar medium are based on a network of chemical reactions and associated rate coefficients. These reactions and rate coefficients are partially compiled from data in the literature, when available. We present in this paper kida.uva.2014, a new updated version of the kida.uva public gas-phase network first released in 2012. In addition to a description of the many specific updates, we illustrate changes in the predicted abundances of molecules for cold dense cloud conditions as compared with the results of the previous version of our network, kida.uva.2011.

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arXiv2014

Modeling Complex Organic Molecules in dense regions: Eley-Rideal and complex induced reaction

Recent observations have revealed the existence of Complex Organic Molecules (COMs) in cold dense cores and prestellar cores. The presence of these molecules in such cold conditions is not well understood and remains a matter of debate since the previously proposed "warm- up" scenario cannot explain these observations. In this article, we study the effect of Eley- Rideal and complex induced reaction mechanisms of gas-phase carbon atoms with the main ice components of dust grains on the formation of COMs in cold and dense regions. Based on recent experiments we use a low value for the chemical desorption efficiency (which was previously invoked to explain the observed COM abundances). We show that our introduced mechanisms are efficient enough to produce a large amount of complex organic molecules in the gas-phase at temperatures as low as 10K.

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arXiv2014

Depletion of chlorine into HCl ice in a protostellar core

The freezeout of gas-phase species onto cold dust grains can drastically alter the chemistry and the heating-cooling balance of protostellar material. In contrast to well-known species such as carbon monoxide (CO), the freezeout of various carriers of elements with abundances $<10^{-5}$ has not yet been well studied. Our aim here is to study the depletion of chlorine in the protostellar core, OMC-2 FIR 4. We observed transitions of HCl and H2Cl+ towards OMC-2 FIR 4 using the Herschel Space Observatory and Caltech Submillimeter Observatory facilities. Our analysis makes use of state of the art chlorine gas-grain chemical models and newly calculated HCl-H$_{2}$ hyperfine collisional excitation rate coefficients. A narrow emission component in the HCl lines traces the extended envelope, and a broad one traces a more compact central region. The gas-phase HCl abundance in FIR 4 is 9e-11, a factor of only 0.001 that of volatile elemental chlorine. The H2Cl+ lines are detected in absorption and trace a tenuous foreground cloud, where we find no depletion of volatile chlorine. Gas-phase HCl is the tip of the chlorine iceberg in protostellar cores. Using a gas-grain chemical model, we show that the hydrogenation of atomic chlorine on grain surfaces in the dark cloud stage sequesters at least 90% of the volatile chlorine into HCl ice, where it remains in the protostellar stage. About 10% of chlorine is in gaseous atomic form. Gas-phase HCl is a minor, but diagnostically key reservoir, with an abundance of <1e-10 in most of the protostellar core. We find the 35Cl/37Cl ratio in OMC-2 FIR 4 to be 3.2\pm0.1, consistent with the solar system value.

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arXiv2014

Chemical modeling of water deuteration in IRAS16293-2422

IRAS 16293-2422 is a well studied low-mass protostar characterized by a strong level of deuterium fractionation. In the line of sight of the protostellar envelope, an additional absorption layer, rich in singly and doubly deuterated water has been discovered by a detailed multiline analysis of HDO. To model the chemistry in this source, the gas-grain chemical code Nautilus has been used with an extended deuterium network. For the protostellar envelope, we solve the chemical reaction network in infalling fluid parcels in a protostellar core model. For the foreground cloud, we explored several physical conditions (density, cosmic ionization rate, C/O ratio). The main results of the paper are that gas-phase abundances of H2O, HDO and D2O observed in the inner regions of IRAS16293-2422 are lower than those predicted by a 1D dynamical/chemical (hot corino) model in which the ices are fully evaporated. The abundance in the outer part of the envelope present chaotic profiles due to adsorption/evaporation competition, very different from the constant abundance assumed for the analysis of the observations. We also found that the large abundances of gas-phase H2O, HDO and D2O observed in the absorption layer are more likely explained by exothermic surface reactions rather than photodesorption processes.

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arXiv2014

CH in absorption in IRAS16293-2422

While recent studies of the solar-mass protostar IRAS16293-2422 have focused on its inner arcsecond, the wealth of Herschel/HIFI data has shown that the structure of the outer envelope and of the transition region to the more diffuse ISM is not clearly constrained. We use rotational ground-state transitions of CH (methylidyne), as a tracer of the lower-density envelope. Assuming LTE, we perform a $χ^2$ minimization of the high spectral resolution HIFI observations of the CH transitions at ~532 and ~536 GHz in order to derive column densities in the envelope and in the foreground cloud. We obtain column densities of (7.7$\pm$0.2)$\times10^{13}$ cm$^{-2}$ and (1.5$\pm$0.3)$\times10^{13}$ cm$^{-2}$, respectively. The chemical modeling predicts column densities of (0.5-2)$\times10^{13}$ cm$^{-2}$ in the envelope (depending on the cosmic-ray ionization rate), and 5$\times10^{11}$ to 2.5$\times10^{14}$ cm$^{-2}$ in the foreground cloud (depending on time). Both observed abundances are reproduced by the model at a satisfactory level. The constraints set by these observations on the physical conditions in the foreground cloud are however weak. Furthermore, the CH abundance in the envelope is strongly affected by the rate coefficient of the reaction H+CH$\rightarrow$C+H$_2$ ; further investigation of its value at low temperature would be necessary to facilitate the comparison between the model and the observations.

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arXiv2013

Review of important reactions for the nitrogen chemistry in the interstellar medium

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).

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arXiv2013

Reactions forming C(0,+)n=2,10, Cn=2,4H(0,+) and C3H(0,+) in the gas phase: semi empirical branching ratios

The aim of this paper is to provide a new set of branching ratios for interstellar and planetary chemical networks based on a semi empirical model. We applied, instead of zero order theory (i.e. only the most exoergic decaying channel is considered), a statistical microcanonical model based on the construction of breakdown curves and using experimental high velocity collision branching ratios for their parametriza- tion. We applied the model to ion-molecule, neutral-neutral, and ion-pair reactions implemented in the few popular databases for astrochemistry such as KIDA, OSU and UMIST. We studied the reactions of carbon and hydrocarbon species with electrons, He+, H+, CH+, CH, C, and C+ leading to intermediate complexes of the type Cn=2,10, Cn=2,4 H, C3 H2, C+n=2,10, Cn=2,4 H+, or C3 H+2 . Comparison of predictions with measurements supports the validity of the model. Huge deviations with respect to database values are often obtained. Effects of the new branching ratios in time dependant chemistry for dark clouds and for photodissociation region chemistry with conditions similar to those found in the Horsehead Nebula are discussed.

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arXiv2013

Heavy water stratification in a low-mass protostar

Context: Despite the low elemental deuterium abundance in the Galaxy, enhanced molecular D/H ratios have been found in the environments of low-mass star-forming regions and, in particular, the Class 0 protostar IRAS 16293-2422. Aims: The key program Chemical HErschel Surveys of Star forming regions (CHESS) aims at studying the molecular complexity of the interstellar medium. The high sensitivity and spectral resolution of the Herschel/HIFI instrument provide a unique opportunity to observe the fundamental 1_{1,1}-0_{0,0} transition of ortho-D2O at 607 GHz and the higher energy 2_{1,2}-1_{0,1} transition of para-D2O at 898 GHz, both of which are inaccessible from the ground. Methods: The ortho-D2O transition at 607 GHz was previously detected. We present in this paper the first tentative detection for the para-D2O transition at 898 GHz. The spherical Monte Carlo radiative transfer code RATRAN was used to reproduce the observed line profiles of D2O with the same method that was used to reproduce the HDO and H2-18O line profiles in IRAS 16293-2422. Results: As for HDO, the absorption component seen on the D2O lines can only be reproduced by adding an external absorbing layer, possibly created by the photodesorption of the ices at the edges of the molecular cloud. The D2O column density is found to be about 2.5e12 cm^{-2} in this added layer, leading to a D2O/H2O ratio of about 0.5%. At a 3 sigma uncertainty, upper limits of 0.03% and 0.2% are obtained for this ratio in the hot corino and the colder envelope of IRAS 16293-2422, respectively. Conclusions: The deuterium fractionation derived in our study suggests that the ices present in IRAS 16293-2422 formed on warm dust grains (~15-20 K) in dense (~1e4-5e4 cm^{-3}) translucent clouds. These results allow us to address the earliest phases of star formation and the conditions in which ices form.

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