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We present PDFCHEM, a new numerical method able to compute the photodissociation region (PDR) chemistry of large-scale inhomogeneous ISM regions using probability distributions of physical parameters as an input. We distinguish between two visual extinctions, namely the ‘effective’ (AV,eff) referring to the local extinction and the ‘observed’ (AV,obs) referring to the extinction taken from observations. Using 1,200 pre-calculated PDR simulations, we apply PDFCHEM to two hypothetical AV,obs−PDFs, representing a diffuse region and a Giant Molecular Cloud. PDFchem is fast and can replace the computationally expensive hydrodynamical models in understanding the chemistry of the ISM in different environments, including at low metallicities and high cosmic-ray ionization rates.

Context. Transition disks are protoplanetary disks with dust-depleted cavities, possibly indicating substantial clearing of their dust content by a massive companion. For several known transition disks, dark regions interpreted as shadows have been observed in scattered light imaging and are hypothesized to originate from misalignments between distinct regions of the disk. Aims. We aim to investigate the presence of misalignments in transition disks. We study the inner disk (12CO and 13CO molecular line archival data from the Atacama Large Millimeter/submillimeter Array (ALMA) to derive the orientation of the outer disk regions (>10 au). Methods. We fit simple parametric models to the visibilities and closure phases of the GRAVITY data to derive the inclination and position angle of the inner disks. The outer disk geometries were derived from Keplerian fits to the ALMA velocity maps and compared to the inner disk constraints. We also predicted the locations of expected shadows for significantly misaligned systems. Results. Our analysis reveals six disks to exhibit significant misalignments between their inner and outer disk structures. The predicted shadow positions agree well with the scattered light images of HD 100453 and HD 142527, and we find supporting evidence for a shadow in the south of the disk around CQ Tau. In the other three targets for which we infer significantly misaligned disks, V1247 Ori, V1366 Ori, and RY Lup, we do not see any evident sign of shadows in the scattered light images. The scattered light shadows observed in DoAr 44, HD 135344 B, and HD 139614 are consistent with our observations, yet the underlying morphology is likely too complex to be described properly by our models and the accuracy achieved by our observations. Conclusions. The combination of near infrared and submillimeter interferometric observations allows us to assess the geometries of the innermost disk regions and those of the outer disk. Whereas we can derive precise constraints on the potential shadow positions for well-resolved inner disks around Herbig Ae/Be stars, the large statistical uncertainties for the marginally resolved inner disks around the T Tauri stars of our sample make it difficult to extract conclusive constraints for the presence of shadows in these systems.

ERRATUMThis article is an erratum for:[https://doi.org/10.1051/0004-6361/202142164]​​​​​​​

[Abridged] Far-infrared observations with Herschel revealed a surprisingly low abundance of cold-water reservoirs in protoplanetary discs. On the other hand, a handful of discs show emission of hot water transitions excited at temperatures above a few hundred Kelvin. In particular, the protoplanetary discs around the Herbig Ae stars HD 100546 and HD 163296 show opposite trends in terms of cold versus hot water emission: in the first case, the ground-state transitions are detected and the high-J lines are undetected, while the trend is opposite in HD 163296. We performed a spectral analysis using the thermo-chemical model DALI. We find that HD 163296 is characterised by a water-rich (abundance $\gtrsim 10^{-5}$) hot inner disc (within the snowline) and a water-poor ($< 10^{-10}$) outer disc: the relative abundance may be due to the thermal desorption of icy grains that have migrated inward. Remarkably, the size of the H$_2$O emitting region corresponds to a narrow dust gap visible in the millimeter continuum at $r=10\,$au with ALMA. The low-J lines detected in HD 100546 instead imply an abundance of a few $10^{-9}$ in the cold outer disc ($> 40$ au). The emitting region of the cold H$_2$O transitions is spatially coincident with that of the H$_2$O ice previously seen in the near-infrared. Notably, millimetre observations with ALMA reveal the presence of a large dust gap between nearly 40 and 150 au, likely opened by a massive embedded protoplanet. In both discs, we find that the warm molecular layer in the outer region (beyond the snow line) is highly depleted of water molecules, implying an oxygen-poor chemical composition of the gas. We speculate that gas-phase oxygen in the outer disc is readily depleted and its distribution in the disc is tightly coupled to the dynamics of the dust grains., Accepted for publication on A&A

Complex Organic Molecules (COMs) have been detected in objects across different stages of stellar evolution. Many of these COMs are expected to form on interstellar ice and transfer later to the gas phase. However, due to the challenge of detecting and assigning molecules in interstellar ice observations, the only frozen COM that has been unambiguously identified is methanol. This scenario is about to change, as the exceptional capabilities of the James Webb Space Telescope (JWST) enable the observation of weak signatures of molecules in interstellar ice.This thesis has a main focus on laboratory studies to support interstellar ice observation with the JWST. The results of the spectroscopic characterization of three COMs, acetone, methylamine, and methyl cyanide mixed in interstellar ice analogs are presented in Chapters 3, 4, and 5, respectively. The potential of their absorption features to trace these species in JWST observations is also discussed. Chapter 6 presents a new experimental approach to studying morphological changes in frozen CO, which is important to understand its morphology in space. Chapter 7 presents a computational study that simulates the infrared spectra of small fullerenes (between 44-70 C atoms) and provides insights for future JWST searches for these molecules

High-angular-resolution observations of the circumstellar material have uncovered numerous and very diverse substructures in protoplanetary discs, raising the question of whether they are caused by forming planets or other mechanisms. This dissertation focuses on interpreting gas substructures in discs in the context of disc winds and planet-disc interactions. A special focus is put on transition discs, which show dust (and gas) depleted inner regions and represent ideal laboratories to observe planet formation in action and test disc evolution models. Radiative transfer and hydrodynamical models are combined to investigate photoevaporative winds acting in discs in which volatile carbon is reduced. Compared to solar metallicity discs, photoevaporative winds are stronger in such carbon-depleted discs, resulting in higher mass-loss rates and profiles that extend to larger radii. This may explain more of the observed transition disc population. Furthermore, a large number of transition discs are analysed through CO ALMA observations in terms of substructures in the kinematics and brightness temperatures. In particular, two sources, CQ Tau and HD 100546, are studied in detail and the analysis reveals prominent spiral features in both discs. Together with other substructures, these point towards ongoing planet formation.

Until the 1990s, the only known planets were those in our Solar System. Three decades later, several thousand exoplanets have been discovered orbiting stars other than the Sun, and substantial efforts have been made to explore these strange new worlds through spectroscopic analyses of their atmospheres. In particular, high-dispersion spectroscopy has provided robust measurements of these objects, enabling investigations of the significant, outstanding questions of exoplanetary science: What kinds of planets exist beyond our Solar System? Of what are they made? How did they form? Is there life beyond Earth? This dissertation touches upon all of these topics. Chapter 2 details a study to understand the chemical composition of one of the most extreme exoplanets. Chapter 3 investigates the feasibility of studying the different isotopes of titanium in large gaseous exoplanets, which may provide insight into their formation. Chapter 4 presents an attempt to detect young, still-forming planets in an effort to better understand how this process works. Chapter 5 concludes this dissertation with an evaluation of the ability of large future telescopes to detect molecular oxygen in Earth-like exoplanets, which may trace the presence of life.

We have conducted a full spectral line survey of the 3-13 micron region of two massive protostars, AFGL 2591 and AFGL 2136, for the first time at high spectral resolution. Utilising SOFIA/EXES observations, combined with ground based observations from TEXES and iSHELL, many transitions of HCN, C2H2, NH3, CS, CO and H2O are observed, with all species observed to be in absorption. High temperatures (600 K) and abundances (1-10e-6 w.r.t H) of each species are derived. In this thesis, I will present the new insights into the physical conditions and chemical composition of the disks that these absorption lines probe. In particular, hundreds of ro-vibrational transitions of H2O are detected with EXES towards each object, and are linked to a disk wind in AFGL 2591. Column density variations of HCN and C2H2 in bands that probe the same lower level, across different wavelengths, are also discussed, supporting the location of this gas in the circumstellar disk of these protostars. Finally emission lines of HCN are discussed towards MonR2 IRS 3 and are consistent with an origin in a circumstellar disk, or also possibly an expanding shell of gas, supported by P-Cygni profiles of CO lines.