arXiv subjects

Marcelino Agundez

Publications and source records attributed to Marcelino Agundez.

17 recordsLinked to original sources

arXiv2026

Dust Seeding Molecules in a Massive Protostar -- Detection of TiO in Orion Source I

We report the first detection of TiO in star-forming regions based on Atacama Large Millimeter/submillimeter Array observations of Orion Source I, a well-characterized massive protostar. Multiple rotational transitions are identified, with emission spatially resolved within $\sim 50$ au, showing a compact distribution with a velocity structure consistent with the base of a rotating outflow. The spatial and velocity distributions of TiO are consistent with those of AlO, with both species being key dust seeding refractory molecules. \textbf{The column density of TiO is derived to be $(3.0 \pm 0.4)\times10^{15}\ {\rm cm^{-2}}$, corresponding to $X_{\rm TiO/SiO} \sim 12.8 \pm 1.7 \times10^{-3}$, higher than CI chondrites and indicative of efficient dust-to-gas conversion near the protostar.} We also identify a tentative detection of AlOH, which exhibits a more extended distribution along the disk surface, possibly indicating different conditions from those traced by TiO and AlO. The detection of TiO, a key dust seeding species, offers important constraints on refractory chemistry and the formation environments of primitive minerals, linking astrochemical processes in protostellar systems to the earliest stages of Solar System material formation.

astro-ph.GA↗

arXiv2026

TMC-1: probing the onset of chemical complexity in space

In recent years, the obsessive interest in the observation of TMC-1 has brought a boost in our knowledge of the chemistry of cold dark clouds. The number of molecules detected in this particular cloud has been more than doubled. Two observational programmes, GOTHAM and QUIJOTE, are responsible for this spectacular achievement. Here we provide an overall view of QUIJOTE, which is a line survey carried out in the Q band (31-50 GHz) with the Yebes 40m radiotelescope, summarize the actual observational status of TMC-1, and discuss the chemistry of this remarkable source. We highlight the successes and failures of state-of-the-art chemical models to describe its chemical composition, with a particular emphasis on the origin of PAHs, which is yet far from being understood.

astro-ph.GA↗

arXiv2025

Quantification of abundance uncertainties in chemical models of exoplanet atmospheres

Chemical models are routinely used to predict the atmospheric composition of exoplanets and compare it with the composition retrieved from observations, but little is known about the reliability of the calculated composition. We carried out a sensitivity analysis to quantify the uncertainties in the abundances calculated by a state-of-the-art chemical atmosphere model of the widely observed planets WASP-33b, HD209458b, HD189733b, WASP-39b, GJ436b, and GJ1214b. We found that the abundance uncertainties in the observable atmosphere are relatively small, below one order of magnitude and in many cases below a factor of two, where vertical mixing is a comparable or even larger source of uncertainty than (photo)chemical kinetics. In general, planets with a composition close to chemical equilibrium have smaller abundance uncertainties than planets whose composition is dominated by photochemistry. Some molecules, such as H2O, CO, CO2, and SiO, show low abundance uncertainties, while others such as HCN, SO2, PH3, and TiO have more uncertain abundances. We identified several critical albeit poorly constrained processes involving S-, P-, Si-, and Ti-bearing species whose better characterization should lead to a global improvement in the accuracy of models. Some of these key processes are the three-body association reactions S + H2, Si + O, NH + N, and N2H2 + H; the chemical reactions S + OH --> SO + H, NS + NH2 --> H2S + N2, P + PH --> P2 + H, and N + NH3 --> N2H + H2; and the photodissociation of molecules such as P2, PH2, SiS, CH, and TiO.

astro-ph.EP↗

arXiv2025

The mutual influence of disequilibrium composition and temperature in exoplanet atmospheres

We have developed a 1D planetary atmosphere model that solves in a self-consistent manner the evolution of temperature and disequilibrium chemistry in the vertical direction. Thermochemical kinetics is based on a reaction network built from scratch that includes 164 gaseous species composed of H, C, N, O, S, Si, P, Ti, He, and Ar, connected by 2352 forward reactions. The model is applied to the well-known gas giant exoplanets WASP-33b, HD209458b, HD189733b, GJ436b, and GJ1214b, and to secondary atmospheres that exoplanets characterized in the future may plausibly have. For irradiated gas giants with solar or supersolar metallicity, the corrections to the temperature due to disequilibrium chemistry are relatively small, on the order of 100 K at most, in agreement with previous studies. Although the atmospheric composition of some of these planets deviates significantly from chemical equilibrium, the impact on the temperature is moderate because the abundances of the main atmospheric species that provide opacity, such as H2O, CO2, CO, and/or CH4, are not seriously modified by disequilibrium chemistry. An impact on the temperature greater than 100 K appears in hot Jupiters due to TiO, which is predicted to be seriously depleted by UV photons in the upper layers. However, the extent of this depletion, and thus of its impact on the temperature, is uncertain due to the lack of knowledge about TiO photodestruction. In secondary atmospheres, the impact of disequilibrium chemistry on the temperature depends on the composition. In atmospheres dominated by H2O and/or CO2 the temperature is not affected to an important extent. However, reducing atmospheres dominated by CH4 and oxidizing atmospheres dominated by O2 see their temperature being seriously affected due to the important processing of the atmospheric composition induced by disequilibrium chemistry.

astro-ph.EP↗

arXiv2022

Discovery of the cyclic C5H radical in TMC-1

Cyclic C5H (c-C5H), the radical formed by substituting an ethynyl group CCH for the hydrogen atom in the c-C3H radical, has been detected for the first time in the space. The c-C5H species is an isomer of the well-known linear radical l-C5H and is 6 kcal/mol less stable. A total of 17 rotational transitions were detected for the c-C5H species in TMC-1 within the 31.0-50.3 GHz range using the Yebes 40m radio telescope. We derive a column density of (9.0 +/- 0.9)e10 cm-2 for c-C5H. Additionally, we observed 12 lines for l-C5H and derive a column density for it of (1.3 +/- 0.3)e12 cm-2, which results in an abundance ratio c-C5H/l-C5H of 0.069. This is in sharp contrast with the value found for the analogue system c-C3H/l-C3H, whose ratio is 5.5 in TMC-1. We discuss the formation of c-C5H and conclude that this radical is probably formed in the reaction of atomic carbon with diacetylene.

astro-ph.GA↗

arXiv2021

Discovery of interstellar 3-cyano propargyl radical, CH2CCCN

We report the first detection in interstellar space of the 3-cyano propargyl radical (CH2C3N). This species was observed in the cold dark cloud TMC-1 using the Yebes 40m telescope. A total of seven rotational transitions for both ortho- and para-CH2C3N species were observed in the 31.0-50.4 GHz range. We derive a total column density of (1.6 +/- 0.4)e11 cm-2 and an ortho/para ratio of 2.4 +/- 1.2, which implies an abundance ratio CH2C3N/CH3C3N around 0.1, in sharp contrast with the smaller analogues, in which case CH2CN/CH3CN = 3. This indicates that the chemistry of the cyanides CH2C3N and CH3C3N behaves differently to that of the smaller analogues CH2CN and CH3CN. According to our chemical model calculations, the radical CH2C3N is mostly formed through the neutral-neutral reactions C + CH2CHCN, C2 + CH3CN, and CN + CH2CCH together with the dissociative recombination of the CH3C3NH+ ion with electrons. The neutral-neutral reaction N + C4H3 could also lead to CH2C3N, although its role is highly uncertain. The identified radical CH2C3N could play a role in the synthesis of large organic N-bearing molecules, such as benzonitrile (c-C6H5CN) or nitrogen heterocycles.

astro-ph.GA↗

arXiv2018

The chemistry of disks around T Tauri and Herbig Ae/Be stars

Infrared and (sub-)mm observations of disks around T Tauri and Herbig Ae/Be stars point to a chemical differentiation between both types of disks, with a lower detection rate of molecules in disks around hotter stars. To investigate the potential underlying causes we perform a comparative study of the chemistry of T Tauri and Herbig Ae/Be disks, using a model that pays special attention to photochemistry. The warmer disk temperatures and higher ultraviolet flux of Herbig stars compared to T Tauri stars induce some differences in the disk chemistry. In the hot inner regions, H2O, and simple organic molecules like C2H2, HCN, and CH4 are predicted to be very abundant in T Tauri disks and even more in Herbig Ae/Be disks, in contrast with infrared observations that find a much lower detection rate of water and simple organics toward disks around hotter stars. In the outer regions, the model indicates that the molecules typically observed in disks, like HCN, CN, C2H, H2CO, CS, SO, and HCO+, do not have drastic abundance differences between T Tauri and Herbig Ae disks. Some species produced under the action of photochemistry, like C2H and CN, are predicted to have slightly lower abundances around Herbig Ae stars due to a narrowing of the photochemically active layer. Observations indeed suggest that these radicals are somewhat less abundant in Herbig Ae disks, although in any case the inferred abundance differences are small, of a factor of a few at most. A clear chemical differentiation between both types of disks concerns ices, which are expected to be more abundant in Herbig Ae disks. The global chemical behavior of T Tauri and Herbig Ae/Be disks is quite similar. The main differences are driven by the warmer temperatures of the latter, which result in a larger reservoir or water and simple organics in the inner regions and a lower mass of ices in the outer disk.

astro-ph.GA↗

arXiv2017

The interstellar chemistry of C3H and C3H2 isomers

We report the detection of linear and cyclic isomers of C3H and C3H2 towards various starless cores and review the corresponding chemical pathways involving neutral (C3Hx with x=1,2) and ionic (C3Hx+ with x = 1,2,3) isomers. We highlight the role of the branching ratio of electronic Dissociative Recombination (DR) reactions of C3H2+ and C3H3+ isomers showing that the statistical treatment of the relaxation of C3H* and C3H2* produced in these DR reactions may explain the relative c,l-C3H and c,l-C3H2 abundances. We have also introduced in the model the third isomer of C3H2 (HCCCH). The observed cyclic-to-linear C3H2 ratio vary from 110 + or - 30 for molecular clouds with a total density around 1e4 molecules.cm-3 to 30 + or - 10 for molecular clouds with a total density around 4e5 molecules.cm-3, a trend well reproduced with our updated model. The higher ratio for low molecular cloud densities is mainly determined by the importance of the H + l-C3H2 -> H + c-C3H2 and H + t-C3H2 -> H + c-C3H2 isomerization reactions.

astro-ph.GA↗

arXiv2015

Discovery of interstellar ketenyl (HCCO), a surprisingly abundant radical

We have conducted radioastronomical observations of 9 dark clouds with the IRAM 30m telescope. We present the first identification in space of the ketenyl radical (HCCO) toward the starless core Lupus-1A and the molecular cloud L483, and the detection of the related molecules ketene (H2CCO) and acetaldehyde (CH3CHO) in these two sources and 3 additional dark clouds. We also report the detection of the formyl radical (HCO) in the 9 targeted sources and of propylene (CH2CHCH3) in 4 of the observed sources, which extends significantly the number of dark clouds where these molecules are known to be present. We derive a beam-averaged column density of HCCO of 5e11 cm-2 in both Lupus-1A and L483, which means that the ketenyl radical is just 10 times less abundant than ketene in these sources. The non-negligible abundance of HCCO found implies that there must be a powerful formation mechanism able to counterbalance the efficient destruction of this radical through reactions with neutral atoms. The column densities derived for HCO, (0.5-2.7)e12 cm-2, and CH2CHCH3, (1.9-4-2)e13 cm-2, are remarkably uniform across the sources where these species are detected, confirming their ubiquity in dark clouds. Gas phase chemical models of cold dark clouds can reproduce the observed abundances of HCO, but cannot explain the presence of HCCO in Lupus-1A and L483 and the high abundances derived for propylene. The chemistry of cold dark clouds needs to be revised in the light of these new observational results.

astro-ph.GA↗

arXiv2014

The complex dust formation zone of the AGB star IRC+10216 probed with CARMA 0.25 arcsec angular resolution molecular observations

We present low spectral resolution molecular interferometric observations at 1.2 mm obtained with the Combined Array for Research in Millimetre-wave Astronomy (CARMA) towards the C-rich AGB star IRC+10216. We have mapped the emission of several lines of SiS, H13CN, SiO, and SiC2 in the ground and first excited vibrational states with a high angular resolution of 0.25 arcsec. These observations have allowed us to partially resolve the emission of the envelope at distances from the star <50 stellar radii (R*), where the stellar wind is mainly accelerated. The structure of the molecular emission has been modelled with a 3D radiation transfer code. The emission of line SiS(v=0,J=14-13) is best reproduced with a set of maser emitting arcs arranged between 5 and 20 R*. The abundance of H13CN with respect to H2 decreases from 8e-7 at 1-5 R* to 3e-7 at 20 R*. The SiO observations are explained with an abundance <2e-8 in the shell-like region between 1 and 5 R*. At this point, the SiO abundance sharply increases up to (2-3)e-7. The vibrational temperature of SiO increases by a factor of 2 due North-East between 20 and 50 R*. SiC2 is formed at the stellar surface with an abundance of 8e-7 decreasing down to 8e-8 at 20 R* probably due to depletion on to dust grains. Several asymmetries are found in the abundance distributions of H13CN, SiO, and SiC2 which define three remarkable directions (North-East, South-Southwest, and South-East) in the explored region of the envelope. There are some differences between the red- and blue-shifted emissions of these molecules suggesting the existence of additional asymmetries in their abundance distributions along the line-of-sight.

astro-ph.SR↗

arXiv2014

Pseudo 2D chemical model of hot Jupiter atmospheres: application to HD 209458b and HD 189733b

We have developed a pseudo two-dimensional model of a planetary atmosphere, which takes into account thermochemical kinetics, photochemistry, vertical mixing, and horizontal transport, the latter being modeled as a uniform zonal wind. We have applied the model to the atmospheres of the hot Jupiters HD 209458b and HD 189733b. The adopted eddy diffusion coefficients are calculated by following the behaviour of passive tracers in three-dimensional general circulation models, which results in eddy values significantly below previous estimates. We find that the distribution of molecules with altitude and longitude in the atmospheres of these two hot Jupiters is complex because of the interplay of the various physical and chemical processes at work. Much of the distribution of molecules is driven by the strong zonal wind and the limited extent of vertical transport, resulting in an important homogenisation of the chemical composition with longitude. In general, molecular abundances are quenched horizontally to values typical of the hottest dayside regions, and thus the composition in the cooler nightside regions is highly contaminated by that of warmer dayside regions. As a consequence, the abundance of methane remains low, even below the predictions of previous one-dimensional models, which is likely to be in conflict with the high CH4 content inferred from observations of the dayside of HD 209458b. Another consequence of the important longitudinal homogenisation of the abundances is that the variability of the chemical composition has little effect on the way the emission spectrum is modified with phase and on the changes in the transmission spectrum from the transit ingress to the egress, these variations in the spectra being mainly due to changes in the temperature rather than in the composition between the different sides of the planet.

astro-ph.EP↗

arXiv2013

The atmospheric chemistry of the warm Neptune GJ 3470b: influence of metallicity and temperature on the CH4/CO ratio

Current observation techniques are able to probe the atmosphere of some giant exoplanets and get some clues about their atmospheric composition. However, the chemical compositions derived from observations are not fully understood, as for instance in the case of the CH4/CO abundance ratio, which is often inferred different from what has been predicted by chemical models. Recently, the warm Neptune GJ3470b has been discovered and because of its close distance from us and high transit depth, it is a very promising candidate for follow up characterisation of its atmosphere. We study the atmospheric composition of GJ3470b in order to compare with the current observations of this planet, to prepare the future ones, but also as a typical case study to understand the chemical composition of warm (sub-)Neptunes. The metallicity of such atmospheres is totally uncertain, and vary probably to values up to 100x solar. We explore the space of unknown parameters to predict the range of possible atmospheric compositions. Within the parameter space explored we find that in most cases methane is the major carbon-bearing species. We however find that in some cases, typically for high metallicities with a sufficiently high temperature the CH4/CO abundance ratio can become lower than unity, as suggested by some multiwavelength photometric observations of other warm (sub-)Neptunes, such as GJ1214b and GJ436b. As for the emission spectrum of GJ3470b, brightness temperatures at infrared wavelengths may vary between 400 and 800K depending on the thermal profile and metallicity. Combined with a hot temperature profile, a substantial enrichment in heavy elements by a factor of 100 with respect to the solar composition can shift the carbon balance in favour of carbon monoxide at the expense of CH4. Nevertheless, current observations of this planet do not allow yet to determine which model is more accurate.

astro-ph.EP↗

arXiv2013

Chemistry of Dark Clouds: Databases, Networks, and Models

Chemical models have been developed over the years by astrophysicists to study the pro- cesses at play in the various environments of the interstellar medium (ISM) that define the chemical composition of the gas and the dust. These qualitative aspects of the model predictions have been improved from a chemical point of view thanks to many recent developments of the experimental technics and theoretical methods that aim at studying the individual reactions in conditions as close to the ISM conditions as possible and characterize the rate constants of their efficiency. These models have also been more and more associated with dynamical evolution of the ISM physical conditions (for star forming regions for instance) since the chemical composition is far from steady-state in such regions. In this paper, we try to assess the state of the art concerning the chemical modeling of dark clouds, the initial step for the formation of stars and disks.

astro-ph.GA↗

arXiv2013

Laboratory and Astronomical Discovery of HydroMagnesium Isocyanide

We report on the detection of hydromagnesium isocyanide, HMgNC, in the laboratory and in the carbon rich evolved star IRC+10216. The J=1-0 and J=2-1 lines were observed in our microwave laboratory equipment in Valladolid with a spectral accuracy of 3\,KHz. The hyperfine structure produced by the Nitrogen atom was resolved for both transitions. The derived rotational constants from the laboratory data are $B_0$=5481.4333(6)\,MHz, $D_0$=2.90(8)\,KHz, and $eQq(N)$=-2.200(2)\,MHz. The predicted frequencies for the rotational transitions of HMgNC in the millimeter domain have an accuracy of 0.2-0.7\,MHz. Four rotational lines of this species, J=8-7, J=10-9, J=12-11 and J=13-12, have been detected towards IRC+10216. The differences between observed and calculated frequencies are $<$0.5\,MHz. The rotational constants derived from space frequencies are $B_0$=5481.49(3)\,MHz and $D_0$=3.2(1)\,KHz, i.e., identical to the laboratory ones. A merged fit to the laboratory and space frequencies provides $B_0$=5481.4336(4)\,MHz and $D_0$=2.94(5)\,KHz. We have derived a column density for HMgNC of (6$\pm$2)$\times10^{11}$\,cm$^{-2}$. From the observed line profiles the molecule have to be produced produced in the layer where other metal-isocyanides have been already found in this source. The abundance ratio between MgNC and its hydrogenated variety, HMgNC, is $\simeq$20.

astro-ph.GA↗

arXiv2010

Photochemistry in the inner layers of clumpy circumstellar envelopes: formation of water in C-rich objects and of C-bearing molecules in O-rich objects

A mechanism based on the penetration of interstellar ultraviolet photons into the inner layers of clumpy circumstellar envelopes around AGB stars is proposed to explain the non-equilibrium chemistry observed in such objects. We show through a simple modelling approach that in circumstellar envelopes with a certain degree of clumpiness or with moderately low mass loss rates (a few 10^(-7) solar masses per year) a photochemistry can take place in the warm and dense inner layers inducing important changes in the chemical composition. In carbon-rich objects water vapor and ammonia would be formed with abundances of 10^(-8) - 10(^-6) relative to H2, while in oxygen-rich envelopes ammonia and carbon-bearing molecules such as HCN and CS would form with abundances of 10^(-9) - 10^(-7) relative to H2. The proposed mechanism would explain the recent observation of warm water vapor in the carbon-rich envelope IRC +10216 with the Herschel Space Observatory, and predict that H2O should be detectable in other carbon-rich objects.

astro-ph.GA↗

arXiv2008

Formation of simple organic molecules in inner T Tauri disks

We present time dependent chemical models for a dense and warm O-rich gas exposed to a strong far ultraviolet field aiming at exploring the formation of simple organic molecules in the inner regions of protoplanetary disks around T Tauri stars. An up-to-date chemical network is used to compute the evolution of molecular abundances. Reactions of H2 with small organic radicals such as C2 and C2H, which are not included in current astrochemical databases, overcome their moderate activation energies at warm temperatures and become very important for the gas phase synthesis of C-bearing molecules. The photodissociation of CO and release of C triggers the formation of simple organic species such as C2H2, HCN, and CH4. In timescales between 1 and 10,000 years, depending on the density and FUV field, a steady state is reached in the model in which molecules are continuously photodissociated but also formed, mainly through gas phase chemical reactions involving H2. The application of the model to the upper layers of inner protoplanetary disks predicts large gas phase abundances of C2H2 and HCN. The implied vertical column densities are as large as several 10^(16) cm^(-2) in the very inner disk (< 1 AU), in good agreement with the recent infrared observations of warm C2H2 and HCN in the inner regions of IRS 46 and GV Tau disks. We also compare our results with previous chemical models studying the photoprocessing in the outer disk regions, and find that the gas phase chemical composition in the upper layers of the inner terrestrial zone (a few AU) is predicted to be substantially different from that in the upper layers of the outer disk (> 50 AU).

astro-ph↗

arXiv2006

Oxygen Chemistry in the Circumstellar Envelope of the Carbon-Rich Star IRC+10216

In this paper we study the oxygen chemistry in the C-rich circumstellar shells of IRC+10216. The recent discoveries of oxygen bearing species (water, hydroxyl radical and formaldehyde) toward this source challenge our current understanding of the chemistry in C-rich circumstellar envelopes. The presence of icy comets surrounding the star or catalysis on iron grain surfaces have been invoked to explain the presence of such unexpected species. This detailed study aims at evaluating the chances of producing O-bearing species in the C-rich circumstellar envelope only by gas phase chemical reactions. For the inner hot envelope, it is shown that although most of the oxygen is locked in CO near the photosphere (as expected for a C/O ratio greater than 1), some stellar radii far away species such as H2O and CO2 have large abundances under the assumption of thermochemical equilibrium. It is also shown how non-LTE chemistry makes very difficult the CO-->H2O,CO2 transformation predicted in LTE. Concerning the chemistry in the outer and colder envelope, we show that formaldehyde can be formed through gas phase reactions. However, in order to form water vapor it is necessary to include a radiative association between atomic oxygen and molecular hydrogen with a quite high rate constant. The chemical models explain the presence of HCO+ and predict the existence of SO and H2CS (which has been detected in a 3 mm line survey to be published). We have modeled the line profiles of H2CO, H2O, HCO+, SO and H2CS using a non-local radiative transfer model and the abundance profiles predicted by our chemical model. The results have been compared to the observations and discussed.

astro-ph↗