Searcharxiv⌕ Search

arXiv subjects

L. Decin

Publications and source records attributed to L. Decin.

At least 37 records · Page 2Linked to original sources
arXiv2024

Tidal Dissipation in Evolved Low and Intermediate Mass Stars

As the observed occurrence for planets or stellar companions orbiting low and intermediate-mass evolved stars is increasing, so does the importance of understanding and evaluating the strength of their interactions. One of the fundamental mechanisms to understand this interaction is the tidal dissipation in these stars, as it is one of the engines of orbital/rotational evolution of star-planet/star-star systems. This article builds on previous works studying the evolution of the tidal dissipation along the pre-MS and the MS, which have shown the strong link between the structural and rotational evolution of stars and tidal dissipation. This article provides for the first time a complete picture of tidal dissipation along the entire evolution of low and intermediate-mass stars, including the advanced phases of evolution. Using stellar evolutionary models, the internal structure of the star is computed from the pre-MS all the way up to the white dwarf phase, for stars with initial mass between 1 and 4 Msun. Tidal dissipation is separated into two components: the dissipation of the equilibrium (non-wavelike) tide and the dissipation of the dynamical (wavelike) tide. For evolved stars the dynamical tide is constituted by progressive internal gravity waves. The significance of both the equilibrium and dynamical tide dissipation becomes apparent within distinct domains of the parameter space. The dissipation of the equilibrium tide is dominant when the star is large in size or the companion is far away from the star. Conversely the dissipation of the dynamical tide is important when the star is small in size or the companion is close to the star. Both the equilibrium and the dynamical tides are important in evolved stars, and therefore both need to be taken into account when studying the tidal dissipation in evolved stars and the evolution of planetary or/and stellar companions orbiting them.

astro-ph.SR↗
arXiv2024

Empirical mass-loss rates and clumping properties of O-type stars in the LMC

We constrain wind parameters of a sample of 18 O-type stars in the LMC, through analysis with stellar atmosphere and wind models including the effects of optically thick clumping. This allows us to determine the most accurate spectroscopic mass-loss and wind structure properties of massive stars at sub-solar metallicity to date and gain insight into the impact of metallicity on massive stellar winds. Combining high signal to noise (S/N) ratio spectroscopy in the UV and optical gives us access to diagnostics of multiple different physical processes in the stellar wind. We produce synthetic spectra using the stellar atmosphere modelling code FASTWIND, and reproduce the observed spectra using a genetic algorithm based fitting technique. We empirically constrain 15 physical parameters associated with the stellar and wind properties, including temperature, surface gravity, surface abundances, rotation, macroturbulence and wind parameters. We find, on average, mass-loss rates a factor of 4-5 lower than those predicted by Vink et al. 2001, in good agreement with predictions from Bjorklund et al. 2021, and the best agreement with those from Krticka et al. 2018. In the 'weak-wind' regime we find mass-loss rates orders of magnitude below any theoretical predictions. We find a positive correlation of clumping factors (fcl) with effective temperature with an average fcl = 14 +- 8 for the full sample. Above 38 kK an average 46 +- 24% of the wind velocity span is covered by clumps and the interclump density is 10-30% of the mean wind. Below an effective temperature of roughly 38 kK there must be additional light leakage for supergiants. For dwarf stars at low temperatures there is a statistical preference for very low clump velocity spans, however it is unclear if this can be physically motivated as there are no clearly observable wind signatures in UV diagnostics.

astro-ph.SR↗
arXiv2024

MACE: A Machine learning Approach to Chemistry Emulation

The chemistry of an astrophysical environment is closely coupled to its dynamics, the latter often found to be complex. Hence, to properly model these environments a 3D context is necessary. However, solving chemical kinetics within a 3D hydro simulation is computationally infeasible for a even a modest parameter study. In order to develop a feasible 3D hydro-chemical simulation, the classical chemical approach needs to be replaced by a faster alternative. We present mace, a Machine learning Approach to Chemistry Emulation, as a proof-of-concept work on emulating chemistry in a dynamical environment. Using the context of AGB outflows, we have developed an architecture that combines the use of an autoencoder (to reduce the dimensionality of the chemical network) and a set of latent ordinary differential equations (that are solved to perform the temporal evolution of the reduced features). Training this architecture with an integrated scheme makes it possible to successfully reproduce a full chemical pathway in a dynamical environment. mace outperforms its classical analogue on average by a factor 26. Furthermore, its efficient implementation in PyTorch results in a sub-linear scaling with respect to the number of hydrodynamical simulation particles.

physics.comp-ph↗
arXiv2024

X-Shooting ULLYSES: Massive Stars at low metallicity II. DR1: Advanced optical data products for the Magellanic Clouds

Using the medium resolution spectrograph X-shooter, spectra of 235 OB and Wolf-Rayet (WR) stars in sub-solar metallicity environments have been secured. [...]This second paper focuses on the optical observations of 232 Magellanic Clouds targets. It describes the uniform reduction of the UVB (300 - 560 nm) and VIS (550 - 1020 nm) XShootU data as well as the preparation of advanced data products [...] . The data reduction of the raw data is based on the ESO CPL X-shooter pipeline. We paid particular attention to the determination of the response curves [...] We implemented slit-loss correction, absolute flux calibration, (semi-)automatic rectification to the continuum, and a correction for telluric lines. The spectra of individual epochs were corrected for the barycentric motion, re-sampled and co-added, and the spectra from the two arms were merged into a single flux calibrated spectrum covering the entire optical range with maximum signal-to-noise ratio. [...] We provide three types of data products: (i) two-dimensional spectra for each UVB and VIS exposure; (ii) one-dimensional UVB and VIS spectra before and after response-correction, as well as after applying various processing, including absolute flux calibration, telluric removal, normalisation and barycentric correction; and (iii) co-added flux-calibrated and rectified spectra over the full optical range, for which all available XShootU exposures were combined. For many of the targets, the final signal-to-noise ratio per resolution element is above 200 in both the UVB and the VIS co-added spectra. The reduced data and advanced scientific data products will be made available to the community upon publication of this paper. [...]

astro-ph.SR↗
arXiv2024

The Hidden Clumps in VY CMa Uncovered by ALMA

The red hypergiant VY CMa is famous for its very visible record of high mass loss events. Recent CO observations with ALMA revealed three previously unknown large scale outflows (Paper I). In this paper we use the CO maps to investigate the motions of a cluster of four clumps close to the star, not visible in the optical or infrared images. We present their proper motions measured from two epochs of ALMA images and determine the line of sight velocities of the gas in emission at the clumps. We estimate their masses and ages, or time since ejection, and conclude that all four were ejected during VY CMa's active period in the early 20th century. Together with two additional knots observed with HST, VY CMa experienced at least six massive outflows during a 30 year period with a total mass lost greater than 0.07 Msun. The position-velocity map of the $^{12}$CO emission reveals previously unnoticed attributes of the older outer ejecta. In a very narrow range of Doppler velocities, $^{12}$CO absorption and emission causes some of this outer material to be quite opaque. At those frequencies the inner structure is hidden and we see only emission from an extended outer region. This fact produces a conspicuous but illusory dark spot if one attempts to subtract the continuum in a normal way.

astro-ph.SR↗
arXiv2023

ATOMIUM: Molecular inventory of 17 oxygen-rich evolved stars observed with ALMA

The dusty winds of cool evolved stars are a major contributor of the newly synthesised material enriching the Galaxy and future generations of stars. However, the details of the physics and chemistry behind dust formation and wind launching have yet to be pinpointed. Recent spatially resolved observations show the importance of gaining a more comprehensive view of the circumstellar chemistry, but a comparative study of the intricate interplay between chemistry and physics is still difficult because observational details such as frequencies and angular resolutions are rarely comparable. Aiming to overcome these deficiencies, ATOMIUM is an ALMA Large Programme to study the physics and chemistry of the circumstellar envelopes of a diverse set of oxygen-rich evolved stars under homogeneous observing conditions at three angular resolutions between ~0.02"-1.4". Here we summarize the molecular inventory of these sources, and the correlations between stellar parameters and molecular content. Seventeen oxygen-rich or S-type asymptotic giant branch (AGB) and red supergiant (RSG) stars have been observed in several tunings with ALMA Band 6, targeting a range of molecules to probe the circumstellar envelope and especially the chemistry of dust formation close to the star. We systematically assigned the molecular carriers of the spectral lines and measured their spectroscopic parameters and the angular extent of the emission of each line from integrated intensity maps. Across the ATOMIUM sample, we detect 291 transitions of 24 different molecules and their isotopologues. This includes several first detections in oxygen-rich AGB/RSG stars: PO v=1, SO2 v1=1 and v2=2, and several high energy H2O transitions. We also find several first detections in S-type AGB stars: vibrationally excited HCN v2=2,3 and SiS v=4,5,6, as well as first detections of the molecules SiC, AlCl, and AlF in W Aql...

astro-ph.SR↗
arXiv2023

The unusual 3D distribution of NaCl around the AGB star IK Tau

NaCl is a diatomic molecule with a large dipole moment, which allows for its detection even at relatively small abundances. It has been detected towards several evolved stars, among which is the AGB star IK Tau, around which it is distributed in several clumps that lie off-center from the star. We aim to study the three-dimensional distribution of NaCl around the AGB star IK Tau, and to obtain the abundance of NaCl relative to H$_2$ for each of the clumps. First, a new value for the maximum expansion velocity is determined. The observed ALMA channel maps are then deprojected to create a three-dimensional model of the distribution of NaCl. This model is then used as input for the radiative transfer modelling code magritte, which is used to obtain the NaCl abundances of each of the clumps by comparing the observations with the results of the magritte simulations. Additionally, the rotational temperature of the clumps is determined using population diagrams. We derive an updated value for the maximum expansion velocity of IK Tau $\upsilon_\mathrm{exp}$ = 28.4 km/s. A spiral-like shape can be discerned in our three-dimensional distribution model of the NaCl. This spiral lies more or less in the plane of the sky. The distribution is also flatter in the line-of-sight direction than in the plane of the sky. We find clump abundances between $9 \times 10^{-9}$ and $5 \times 10^{-8}$ relative to H$_2$, where the relative abundance is typically lower for clumps closer to the star. For the first time, we used deprojection to understand the three-dimensional environment of an AGB star and calculated the fractional abundance of NaCl in clumps surrounding the star.

astro-ph.SR↗
arXiv2023

Infrared spectra of TiO2 clusters for hot Jupiter atmospheres

Context. Clouds seem unavoidable in cool and dense environments, and hence, are necessary to explain observations of exoplanet atmospheres, most recently of WASP 96b with JWST. Understanding the formation of cloud condensation nuclei in non-terrestrial environments is therefore crucial to develop accurate models to interpret present and future observations. Aims. The goal of the paper is to support observations with infrared spectra for (TiO2)N clusters in order to study cloud formation in exoplanet atmospheres. Methods. Vibrational frequencies are derived from quantum-chemical calculations for 123 (TiO2)-clusters and their isomers, and line-broadening mechanisms are evaluated. Cluster spectra are calculated for several atmospheric levels for two example exoplanet atmospheres (WASP 121b-like and WASP 96b-like) to identify possible spectral fingerprints for cloud formation. Results. Rotational motion of and transitions in the clusters cause significant line broadening, so that individual vibrational lines are broadened beyond the spectral resolution of the medium resolution mode of the JWST mid-infrared instrument MIRI at R = 3000. However, each individual cluster isomer exhibits a "fingerprint" IR spectrum. In particular, larger (TiO2)-clusters have distinctly different spectra from smaller clusters. Morning and evening terminator for the same planet can exhibit different total absorbances due to different cluster sizes being more abundant. Conclusions. The largest (TiO2)-clusters are not necessarily the most abundant (TiO2)-clusters in the high-altitude regions of ultra-hot Jupiters, and the different cluster isomers will contribute to the local absorbance. Planets with a considerable day-night asymmetry will be most suitable to search for (TiO2)-cluster isomers in order to improve cloud formation modelling.

astro-ph.EP↗
arXiv2023

Rotation-tunneling spectrum and astrochemical modeling of dimethylamine, CH$_3$NHCH$_3$, and searches for it in space

Methylamine has been the only simple alkylamine detected in the interstellar medium for a long time. With the recent secure and tentative detections of vinylamine and ethylamine, respectively, dimethylamine has become a promising target for searches in space. Its rotational spectrum, however, has been known only up to 45 GHz until now. Here we investigate the rotation-tunneling spectrum of dimethylamine in selected regions between 76 and 1091 GHz using three different spectrometers in order to facilitate its detection in space. The quantum number range is extended to $J = 61$ and $K_a = 21$, yielding an extensive set of accurate spectroscopic parameters. To search for dimethylamine, we refer to the spectral line survey ReMoCA carried out with the Atacama Large Millimeter/submillimeter Array toward the high-mass star-forming region Sagittarius B2(N) and a spectral line survey of the molecular cloud G+0.693$-$0.027 employing the IRAM 30 m and Yebes 40 m radio telescopes. We report nondetections of dimethylamine toward the hot molecular cores Sgr B2(N1S) and Sgr B2(N2b) as well as G+0.693$-$0.027 which imply that dimethylamine is at least 14, 4.5 and 39 times less abundant than methylamine toward these sources, respectively. The observational results are compared to computational results from a gas-grain astrochemical model. The modeled methylamine to dimethylamine ratios are compatible with the observational lower limits. However, the model produces too much ethylamine compared with methylamine which could mean that the already fairly low levels of dimethylamine in the models may also be too high.

astro-ph.GA↗
arXiv2023

ATOMIUM: Probing the inner wind of evolved O-rich stars with new, highly excited H$_2$O and OH lines

Water and the hydroxyl radical are major constituents of the envelope of O-rich late-type stars. Transitions involving energy levels that are highly excited have been observed in both H$_2$O and OH. These and more recently discovered transitions can now be observed at a high sensitivity and angular resolution with the ALMA Array. Spectra and maps of H$_2$O and OH observed with an angular resolution of 20 to $\sim$200 mas were obtained at two epochs with the ALMA array. Observations with the Compact Array were also used to check for time variability of water transitions. Radiative transfer models of water were revisited to characterize masing conditions and up-to-date chemical models were used for comparison with our observations. Ten rotational transitions of H$_2$O with energies up to 9000 K were observed in various vibrational states. All but one are new detections in space, and from these we have derived accurate rest frequencies. Hyperfine split $Λ$-doubling transitions in v = 0, J = 27/2 and 29/2 levels of the $^2Π_{3/2}$ state and, $J = 33/2$ and 35/2 of the $^2Π_{1/2}$ state of OH with excitation energies up to 8900 K were also observed. Four of these transitions are new detections in space. Combining our measurements with earlier observations of OH, the v = 0 and v = 1 $Λ$-doubling frequencies have been improved. Our H$_2$O maps show compact emission and extensions up to twelve stellar radii or more. The 268.149 GHz emission line of water in the v$_2$ = 2 state is time variable, tends to be masing with dominant radiative pumping, and is widely excited. The widespread but weaker 262.898 GHz water line in v$_2$ = 1 also shows signs of maser emission. Emission and absorption of both H$_2$O and OH reveal an infall of matter and complex kinematics influenced by binarity. From our observed column densities, we derived OH/H$_2$O abundance ratios in a few stars.

astro-ph.SR↗
arXiv2023

Sensitivity study of chemistry in AGB outflows using chemical kinetics

Asymptotic Giant Branch (AGB) stars shed a significant amount of their mass in the form of a stellar wind, creating a vast circumstellar envelope (CSE). Owing to the ideal combination of relatively high densities and cool temperatures, CSEs serve as rich astrochemical laboratories. {While the chemical structure of AGB outflows has been modelled and analysed in detail for specific physical setups, there is a lack of understanding regarding the impact of changes in the physical environment on chemical abundances. A systematic sensitivity study is necessary to comprehend the nuances in the physical parameter space, given the complexity of the chemistry. This is crucial for estimating uncertainties associated with simulations and observations. In this work, we present the first sensitivity study of the impact of varying outflow densities and temperature profiles on the chemistry. With the use of a chemical kinetics model, we report on the uncertainty in abundances, given a specific uncertainty on the physical parameters. }Additionally, we analyse the molecular envelope extent of parent species and compare our findings to observational studies. Mapping the impact of differences in physical parameters throughout the CSE on the chemistry is a strong aid to observational studies.

astro-ph.GA↗
arXiv2023

X-Shooting ULLYSES: Massive stars at low metallicity. III. Terminal wind speeds of ULLYSES massive stars

The winds of massive stars have an impact on stellar evolution and on the surrounding medium. The maximum speed reached by these outflows, the terminal wind speed, is a global wind parameter and an essential input for models of stellar atmospheres and feedback. With the arrival of the ULLYSES programme, a legacy UV spectroscopic survey with HST, we have the opportunity to quantify the wind speeds of massive stars at sub-solar metallicity (in the Large and Small Magellanic Clouds, 0.5Z and 0.2Z) at an unprecedented scale. We empirically quantify the wind speeds of a large sample of OB stars, including supergiants, giants, and dwarfs at sub-solar metallicity. Using these measurements, we investigate trends of terminal wind speed with a number of fundamental stellar parameters, namely effective temperature, metallicity, and surface escape velocity. We empirically determined the terminal wind speed for a sample of 149 OB stars in the Magellanic Clouds either by directly measuring the maximum velocity shift of the absorption component of the Civ 1548-1550 line profile, or by fitting synthetic spectra produced using the Sobolev with exact integration method. Stellar parameters were either collected from the literature, obtained using spectral-type calibrations, or predicted from evolutionary models. We find strong trends of terminal wind speed with effective temperature and surface escape speed when the wind is strong enough to cause a saturated P Cygni profile in Civ 1548-1550. We find evidence for a metallicity dependence on the terminal wind speed proportional to Z^0.22+-0.03 when we compared our results to previous Galactic studies. Our results suggest that effective temperature rather than surface escape speed should be used as a straightforward empirical prediction of terminal wind speed and that the observed metallicity dependence is steeper than suggested by earlier works.

astro-ph.SR↗
arXiv2023

The dusty circumstellar environment of Betelgeuse during the Great Dimming as seen by VLTI/MATISSE

The 'Great Dimming' of the prototypical red supergiant Betelgeuse, which occurred between December 2019 and April 2020, gives us unprecedented insight into the processes occurring on the stellar surface and in the inner wind of this type of star. In particular it may bring further understanding of their dust nucleation and mass loss processes. Here, we present and analyse VLTI/MATISSE observations in the N-band (8 - 13 $μ$m) taken near the brightness minimum in order to assess the status of the dusty circumstellar environment. We explore the compatibility of a dust clump obscuring the star with our mid-infrared interferometric observations using continuum 3D radiative transfer modelling, and probe the effect of adding multiple clumps close to the star on the observables. We also test the viability of a large cool spot on the stellar surface without dust present in the ambient medium. Using the visibility data, we derive a uniform disk diameter of 59.02 $\pm$ 0.64 mas in the spectral range 8 to 8.75 $μ$m. We find that both the dust clump and the cool spot models are compatible with the data. Further to this, we note that the extinction and emission of our localised dust clump in the line of sight of the star, directly compensate each other making the clump undetectable in the spectral energy distribution and visibilities. The lack of infrared brightening during the 'Great Dimming' therefore does not exclude extinction due to a dust clump as one of the possible mechanisms. The visibilities can be reproduced by a spherical wind with dust condensing at 13 stellar radii and a dust mass-loss rate of (2.1 - 4.9) $\times$ 10$^{-10}$ $\mathit{M}_{\odot} {\rm yr}^{-1}$, however, in order to reproduce the complexity of the observed closure phases, additional surface features or dust clumps would be needed.

astro-ph.SR↗
arXiv2023

The VLT/SPHERE view of the ATOMIUM cool evolved star sample. I. Overview: Sample characterization through polarization analysis

Aims. Through the ATOMIUM project, based on an ALMA large program, we aim to present a consistent view of a sample of 17 nearby cool evolved stars (Aymptotic Giant Branch and red supergiant stars). Methods. Here we present VLT/SPHERE-ZIMPOL polarimetric maps obtained in the visible of 14 out of the 17 ATOMIUM sources. They were obtained contemporaneously with the ALMA high spatial resolution data. To help interpret the polarized signal, we produced synthetic maps of light scattering by dust, through 3D radiative transfer simulations with the RADMC3D code. Results. The degree of linear polarization (DoLP) observed by ZIMPOL spreads across several optical filters. We infer that it primarily probes dust located just outside of the point spread function, and in or near the plane of the sky, with a total optical depth close to unity in the line of sight, representing only a fraction of the total circumstellar dust. The maximum DoLP ranges from 0.03-0.38 depending on the source, fractions that can be reproduced by our 3D pilot models for grains composed of common dust species. The spatial structure of the DoLP shows a diverse set of shapes. Only for three sources do we note a correlation between the ALMA CO and SiO lines, which trace the gas density, and the DoLP, which traces the dust. Conclusion. The clumpiness of the DoLP and the lack of a consistent correlation between the gas and the dust location show that, in the inner circumstellar environment (CSE), dust formation occurs at very specific sites. This has potential consequences for the derived mass-loss rates and dust-to-gas ratio in the inner region of the CSE. Except for $π^1$~Gru and perhaps GY Aql, we do not detect interactions between the circumstellar wind and the hypothesized companions that shape the wind at larger scales. This suggests that the orbits of any other companions are tilted out of the plane of the sky.

astro-ph.SR↗
arXiv2022

Early Release Science of the exoplanet WASP-39b with JWST NIRSpec PRISM

Transmission spectroscopy of exoplanets has revealed signatures of water vapor, aerosols, and alkali metals in a few dozen exoplanet atmospheres. However, these previous inferences with the Hubble and Spitzer Space Telescopes were hindered by the observations' relatively narrow wavelength range and spectral resolving power, which precluded the unambiguous identification of other chemical species$-$in particular the primary carbon-bearing molecules. Here we report a broad-wavelength 0.5-5.5 $μ$m atmospheric transmission spectrum of WASP-39 b, a 1200 K, roughly Saturn-mass, Jupiter-radius exoplanet, measured with JWST NIRSpec's PRISM mode as part of the JWST Transiting Exoplanet Community Early Release Science Team program. We robustly detect multiple chemical species at high significance, including Na (19$σ$), H$_2$O (33$σ$), CO$_2$ (28$σ$), and CO (7$σ$). The non-detection of CH$_4$, combined with a strong CO$_2$ feature, favours atmospheric models with a super-solar atmospheric metallicity. An unanticipated absorption feature at 4$μ$m is best explained by SO$_2$ (2.7$σ$), which could be a tracer of atmospheric photochemistry. These observations demonstrate JWST's sensitivity to a rich diversity of exoplanet compositions and chemical processes.

astro-ph.EP↗
arXiv2022

History of two mass loss processes in VY CMa. Fast outflows carving older ejecta

Red supergiant stars (RSGs, Minit = 10-40Msun) are known to eject large amounts of material, as much as half of their initial mass during this evolutionary phase. However, the processes powering the mass ejection in low- and intermediate-mass stars do not work for RSGs and the mechanism that drives the ejection remains unknown. Different mechanisms have been proposed as responsible for this mass ejection but so far little is known about the actual processes taking place in these objects. Here we present high angular resolution interferometric ALMA maps of VY CMa continuum and molecular emission, which resolve the structure of the ejecta with unprecedented detail. The study of the molecular emission from the ejecta around evolved stars has been shown to be an essential tool in determining the characteristics of the mass loss ejections. Our aim is thus to use the information provided by these observations to understand the ejections undergone by VY CMa and to determine their possible origins. We inspected the kinematics of molecular emission observed. We obtained position-velocity diagrams and reconstructed the 3D structure of the gas traced by the different species. It allowed us to study the morphology and kinematics of the gas traced by the different species surrounding VY CMa. Two types of ejecta are clearly observed: extended, irregular, and vast ejecta surrounding the star that are carved by localized fast outflows. The structure of the outflows is found to be particularly flat. We present a 3D reconstruction of these outflows and proof of the carving. This indicates that two different mass loss processes take place in this massive star. We tentatively propose the physical cause for the formation of both types of structures. These results provide essential information on the mass loss processes of RSGs and thus of their further evolution.

astro-ph.SR↗
arXiv2022

Revisiting fundamental properties of TiO$_2$ nanoclusters as condensation seeds in astrophysical environments

The formation of inorganic cloud particles takes place in several atmospheric environments including those of warm, hot, rocky and gaseous exoplanets, brown dwarfs, and AGB stars. The cloud particle formation needs to be triggered by the in-situ formation of condensation seeds since it can not be assumed that such condensation seeds preexist in these chemically complex gas-phase environments. We aim to develop a methodology to calculate the thermochemical properties of clusters as key inputs to model the formation of condensation nuclei in gases of changing chemical composition. TiO$_2$ is used as benchmark species for cluster sizes N = 1 - 15. We create 90000 candidate geometries, for cluster sizes N = 3 - 15. We employ a hierarchical optimisation approach, consisting of a force field description, density functional based tight binding (DFTB) and all-electron density functional theory (DFT) to obtain accurate energies and thermochemical properties for the clusters. We find B3LYP/cc-pVTZ including Grimmes empirical dispersion to perform most accurately with respect to experimentally derived thermochemical properties of the TiO$_2$ molecule. We present a hitherto unreported global minimum candidate for size N = 13. The DFT derived thermochemical cluster data are used to evaluate the nucleation rates for a given temperature-pressure profile of a model hot Jupiter atmosphere. We find that with the updated and refined cluster data, nucleation becomes unfeasible at slightly lower temperatures, raising the lower boundary for seed formation in the atmosphere. The approach presented in this paper allows to find stable isomers for small (TiO$_2$)$_N$ clusters. The choice of functional and basis set for the all-electron DFT calculations have a measurable impact on the resulting surface tension and nucleation rate and the updated thermochemical data is recommended for future considerations.

astro-ph.EP↗
arXiv2022

Method and new tabulations for flux-weighted line-opacity and radiation line-force in supersonic media

In accelerating and supersonic media, the interaction of photons with spectral lines can be of ultimate importance. However, fully accounting for such line forces currently can only be done by specialised codes in 1-D steady-state flows. More general cases and higher dimensions require alternative approaches. We presented a comprehensive and fast method for computing the radiation line-force using tables of spectral line-strength distribution parameters, which can be applied in arbitrary (multi-D, time-dependent) simulations, including those accounting for the line-deshadowing instability, to compute the appropriate opacities. We assumed local thermodynamic equilibrium to compute a flux-weighted line opacity from $>4$ million spectral lines. We derived the spectral line strength and tabulated the corresponding line-distribution parameters for a range of input densities $ρ\in[10^{-20},10^{-10}]gcm^{-3}$ and temperatures $T\in[10^4,10^{4.7}]K$. We found that the variation of the line distribution parameters plays an essential role in setting the wind dynamics in our models. In our benchmark study, we also found a good overall agreement between the O-star mass-loss rates of our models and those derived from steady-state studies using more detailed radiative transfer. Our models reinforce that self-consistent variation of the line-distribution parameters is important for the dynamics of line-driven flows. Within a well-calibrated O-star regime, our results support the proposed methodology. In practice, utilising the provided tables, yielded a factor $>100$ speed-up in computational time compared to specialised 1-D model-atmosphere codes of line-driven winds, which constitutes an important step towards efficient multi-D simulations. We conclude that our method and tables are ready to be exploited in various radiation-hydrodynamic simulations where the line force is important.

astro-ph.SR↗