arXiv subjects

T. Grassi

Publications and source records attributed to T. Grassi.

At least 19 recordsLinked to original sources

arXiv2026

End-to-end differentiable retrieval of molecular spectra using hydrodynamics, chemistry, and radiative transfer

We aim to reproduce observed molecular line emission using a pipeline that couples hydrodynamics, chemistry, and radiative transfer, capable of simultaneously optimizing all relevant physical and chemical parameters. We developed an end-to-end differentiable Jax pipeline consisting of a custom hydrodynamical code, a modified version of the differentiable chemical code Carbox, and a custom radiative transfer code. We tested the framework using controlled synthetic data. We demonstrate that the framework can recover the parameters of hydrodynamical shock models directly from molecular line spectra and optimize selected chemical reaction rate coefficients through gradient-based optimization. The differentiable formulation enables efficient optimization of the coupled physical and chemical model while preserving the full time-dependent evolution.

astro-ph.IM↗

arXiv2026

Optical constants of Ih, Ic, and amorphous H$_2$O ices in the THz and IR ranges

Direct measurements of optical constants in the THz spectral region for astrophysically relevant H$_2$O ice samples are scarce. Extrapolation of optical properties in the THz spectral region from IR data can introduce uncertainties into astrophysical models. We measured the optical properties of water ice samples in the Ih and Ic forms as well as amorphous solid water (ASW) in the THz region in order to derive broad optical constants using literature and experimental data in the THz-IR range. In our experiments, the Ih, Ic, and ASW ices were grown by vapour deposition onto a cold substrate and measured by THz pulsed spectroscopy. Their THz optical properties were retrieved, compared with the THz-IR literature data, and approximated using the multiple-Lorentz model. From the existing literature data on the Ih, Ic, and ASW ices, we selected samples with the highest optical constants and classified them as compact. Their optical properties were merged in the frequency range of $\nu = 0.3$-$120$~THz (the wavelength range of $\lambda = 1$~mm-2.5$~\mu$m). The underlying absorption bands were attributed to vibrational modes and approximated using the multiple-Lorentz model while accounting for anharmonicity. Discrepancies primarily arising in low-absorption regions between the experimental data and broadband models were attributed to factors such as the model's complexity and the baseline-subtraction procedure. The THz response of all ices is formed by the low-frequency wings of the IR bands and the single broad low-intense THz peak around $1.8$~THz, which is very similar for all phases. The opacity calculation for dust grains covered by H$_2$O ice mantles based on experimental data shows discrepancies with data derived by extrapolation. The inferred THz-IR optical constants of water ice are important for future observations and modelling of cold clouds and protoplanetary disks.

astro-ph.GA↗

arXiv2026

A 3D physico-chemical model of a pre-stellar core. II. Dynamic chemical evolution in a pre-stellar core model using tracer particles

This work explores the differences between static and dynamically evolving physico-chemical models of pre-stellar cores. A 3D MHD model of a pre-stellar core embedded in a dynamic star-forming cloud is post-processed using sequentially dust radiative transfer, a gas-grain chemical model, and a non-LTE line-radiative transfer model. The chemical evolution is modeled along $\sim$20,000 tracer particle trajectories to capture the impact of a realistic dynamical evolution as the core is formed. The emission morphology of CH$_3$OH and $c$-C$_3$H$_2$ and the intensities of CH$_3$OH, $c$-C$_3$H$_2$, CS, SO, HCN, HCO$^+$ and N$_2$H$^+$ are compared with observations of L1544. Our results show a distinct difference in chemical morphology between the dynamical and static models. The dynamical model reproduces the observed spatial distribution of CH$_3$OH and $c$-C$_3$H$_2$ toward L1544, whereas the static model fails to reproduce this morphology. In contrast, when comparing modeled and observed intensities across a broad range of molecules, the static model shows good agreement with observations for L1544. The dynamical model systematically predicts lower abundances and modeled intensities for six of the seven species presented here. For sulphur-bearing species, the intensities are in better agreement with observations when the initial abundances are undepleted in heavier elements. This study reveals distinct differences between dynamical and static physico-chemical models. The static model predicts higher abundances and intensities for the majority of the molecules studied here, compared with the dynamical model. This discrepancy may stem from the specific choices of initial conditions, which could limit the dynamical models ability to fully capture the physical and chemical history. The intensities predicted by the static model are comparable to those observed toward L1544.

astro-ph.SR↗

arXiv2026

A differentiable and optimizable 3D model for interpretation of observed spectral data cubes

Molecular spectral cubes of prestellar cores encode the information on the physical and chemical properties of these objects along the line of sight. To retrieve this information, we need an interpretable model that reproduces the observed spectra. We designed a differentiable 3D geometrical model that produces synthetic observations from the parameterized density and velocity fields, and that can be efficiently optimized to reproduce the real data cubes. The model has been applied to p-NH2D and N2D+ spectral cubes in the prestellar core L1544. The optimized model suggests that to reproduce the observed velocity difference between p-NH2D and N2D+ in L1544, an asymmetric structure in density and velocity is necessary.

astro-ph.GA↗

arXiv2026

New Estimate for the Cosmic Ray-Induced $\rm H_2$ Photodissociation Rate in the Interstellar Medium

In the interstellar medium, cosmic rays (CRs) generate a field of ultraviolet (UV) photons via the excitation and subsequent radiative decay of $\rm H_2$ molecules. This UV field is a major agent of ionization and dissociation in the inner regions of molecular clouds that are shielded from the effects of the interstellar radiation field. In particular, the dissociation of $\rm H_2$, by far the most abundant molecule in interstellar clouds, leads to the production of atomic hydrogen which then takes part in the production of a multitude of molecules, in particular complex organics on the surfaces of interstellar dust grains. Precise knowledge of the rates of CR-induced dissociation processes is thus crucial for constructing reliable chemical models. For the present paper, we have derived a new value of $k_{\rm diss, CR}(\mbox{$\rm H_2$})=0.831\zeta$ for the rate of $\rm H_2$ dissociation, where $\zeta$ is the CR ionization rate of $\rm H_2$. This prediction contrasts a previous value from the Leiden database which overestimated the rate due to an inconsistent treatment of the $\rm H_2$ abundances and photodissociation cross sections. By running a series of chemical models, we show that the overestimated dissociation rate has a large effect on the results of chemical simulations, with the abundance of methanol being overestimated by over one order of magnitude. Hence, we strongly recommend the adoption of our new estimate $k_{\rm diss, CR}(\mbox{$\rm H_2$})=0.831\zeta$ in all chemical models that include this process. Our newly derived value corresponds to $\rm H_2$ being purely in the para form ($J^{\prime\prime} = 0$). However, in the interiors of molecular clouds the $\rm H_2$ ortho-to-para ratio is low and using the rate for para-$\rm H_2$ is an adequate approximation.

astro-ph.GA↗

arXiv2026

Broadband spectroscopy of astrophysical ice analogues: IV. Optical constants of N$_2$ ice in the terahertz and mid-infrared ranges

Context. Understanding the optical properties of astrophysical ices is crucial for modeling dust continuum emission and radiative transfer in cold, dense interstellar environments. Molecular nitrogen (N$_2$), a major nitrogen reservoir in protoplanetary disks, plays a key role in nitrogen chemistry, yet the lack of direct terahertz (THz)--infrared (IR) optical constants for N$_2$ ice introduces uncertainties in radiative transfer models, snowline locations, and disk mass estimates. Aims. We present direct measurements of the optical properties of N$_2$ ice over a broad THz--IR spectral range using terahertz pulsed spectroscopy (TPS) and Fourier-transform infrared spectroscopy (FTIR), supported by density functional theory (DFT) calculations and comparison with literature data. Methods. N$_2$ ice was grown at cryogenic temperatures by gas-phase deposition onto a cold silicon window. The THz complex refractive index was directly reconstructed from TPS data, while the IR response was derived from FTIR measurements using Kramers--Kronig relations. The optical response was parameterized with a Lorentz dielectric model and validated by DFT calculations. Results. The complex refractive index of N$_2$ ice is quantified from $\nu = 0.3$--$16$~THz ($\lambda = 1$~mm--$18.75~\mu$m). Resonant absorption peaks at $\nu_\mathrm{L} = 1.47$ and $2.13$~THz with damping constants $\gamma_\mathrm{L} = 0.03$ and $0.22$~THz are attributed to optically active phonons of the $\alpha$-N$_2$ crystal. Conclusions. We provide a complete set of the THz--IR optical constants for \ce{N2} ice by combining TPS and FTIR spectroscopy. Our results have implications for future observational and modeling studies of protoplanetary disk evolution and planet formation.

astro-ph.EP↗

arXiv2025

Impact of cosmic-ray propagation on the chemistry and ionisation fraction of dark clouds

A proper modelling of the cosmic-ray ionisation rate within gas clouds is crucial to describe their chemical evolution accurately. However, this modelling is computationally demanding because it requires the propagation of cosmic rays throughout the cloud over time. We present a more efficient approach that simultaneously guarantees a reliable estimate of the cosmic-ray impact on the chemistry of prestellar cores. We introduce a numerical framework that mimics the cosmic-ray propagation within gas clouds and applies it to magnetohydrodynamic simulations performed with the code GIZMO. It simulates the cosmic-ray attenuation by computing the effective column density of H$_2$ that is traversed, which is estimated using the same kernel weighting approach as employed in the simulation. The obtained cosmic-ray ionisation rate is then used in post-processing to study the chemical evolution of the clouds. We found that cosmic-ray propagation affects deuterated and non-deuterated species significantly and that it depends on the assumed cosmic-ray spectrum. We explored correlations between the electron abundance, the cosmic-ray ionisation rate, and the abundance of the most relevant ions (HCO$^+$, N$_2$H$^+$, DCO$^+$, N$_2$D$^+$, and o-H$_2$D$^+$), with the purpose of finding simple expressions that link them. We provide an analytical formula to estimate the ionisation fraction, X(e$^-$), from observable tracers and applied it to existing observations of high-mass clumps. We obtained values of about 10$^{-8}$, which is in line with previous works and with expectations for dense clouds. We also provide a linear fit to calculate the cosmic-ray ionisation rate from the local H$_2$ density, which is to be employed in three-dimensional simulations that do not include cosmic-ray propagation.

astro-ph.GA↗

arXiv2025

Mapping Synthetic Observations to Prestellar Core Models: An Interpretable Machine Learning Approach

Observations of molecular lines are a key tool to determine the main physical properties of prestellar cores. However, not all the information is retained in the observational process or easily interpretable, especially when a larger number of physical properties and spectral features are involved. We present a methodology to link the information in the synthetic spectra with the actual information in the simulated models (i.e., their physical properties), in particular, to determine where the information resides in the spectra. We employ a 1D gravitational collapse model with advanced thermochemistry, from which we generate synthetic spectra. We then use neural network emulations and the SHapley Additive exPlanations (SHAP), a machine learning technique, to connect the models' properties to the specific spectral features. Thanks to interpretable machine learning, we find several correlations between synthetic lines and some of the key model parameters, such as the cosmic-ray ionization radial profile, the central density, or the abundance of various species, suggesting that most of the information is retained in the observational process. Our procedure can be generalized to similar scenarios to quantify the amount of information lost in the real observations. We also point out the limitations for future applicability.

astro-ph.GA↗

arXiv2024

Planet Formation and Disk Chemistry: Dust and Gas Evolution during Planet Formation

Over the past decade, progress in observational capabilities, combined with theoretical advancements, have transformed our comprehension of the physics and chemistry during planet formation. Despite these important steps forward, open questions persist on the chemical and physical evolution of solids in their journey from the collapsing molecular cores to disks and planetary bodies. This chapter is a repository of such burning questions. It has the ambition to identify the most promising avenues for future research based on current observational and modeling opportunities.

astro-ph.SR↗

arXiv2024

Testing analytical methods to derive the cosmic-ray ionisation rate in cold regions via synthetic observations

Cosmic rays (CRs) heavily impact the chemistry and physics of cold and dense star-forming regions. However, characterising their ionisation rate is still challenging from an observational point of view. In the past, a few analytical formulas have been proposed to infer the cosmic-ray ionization rate $\zeta_2$ from molecular line observations. These have been derived from the chemical kinetics of the involved species, but they have not been validated using synthetic data processed with a standard observative pipeline. We aim to bridge this gap. We perform the radiative transfer on a set of three-dimensional magneto-hydrodynamical simulations of prestellar cores, exploring different initial $\zeta_2$, evolutionary stages, types of radiative transfer (e.g. assuming local-thermodynamic-equilibrium conditions), and telescope responses. We then compute the column densities of the involved tracers to determine $\zeta_2$, using, in particular, the equation proposed by Bovino et. al (2020) and by Caselli et al. (1998) both used nowadays. Our results confirm that the method of Bovino et al. (2020) accurately retrieves the actual $\zeta_2$ within a factor of $2-3$, in the physical conditions explored in our tests. Since we also explore a non-local thermodynamic equilibrium radiative transfer, this work indirectly offers insights into the excitation temperatures of common transitions at moderate volume densities ($n\approx 10^5 \, \rm cm^{-3}$). We have also performed a few tests using the formula proposed by Caselli et al. (1998), which overestimates the actual $\zeta_2$ by at least two orders of magnitudes. We also consider a new derivation of this method, which, however, still leads to large overestimates.

astro-ph.GA↗

arXiv2023

A 3D physico-chemical model of a pre-stellar core. I. Environmental and structural impact on the distribution of CH$_3$OH and $c$-C$_3$H$_2$

Pre-stellar cores represent the earliest stage of the star- and planet-formation process. By characterizing the physical and chemical structure of these cores we can establish the initial conditions for star and planet formation and determine to what degree the chemical composition of pre-stellar cores is inherited to the later stages. A 3D MHD model of a pre-stellar core embedded in a dynamic star-forming cloud is post-processed using sequentially continuum radiative transfer, a gas-grain chemical model, and a line-radiative transfer model. Results are analyzed and compared to observations of CH$_3$OH and $c$-C$_3$H$_2$ in L1544. Nine different chemical models are compared to the observations to determine which initial conditions are compatible with the observed chemical segregation in the prototypical pre-stellar core L1544. The model is able to reproduce several aspects of the observed chemical differentiation in L1544. Extended methanol emission is shifted towards colder and more shielded regions of the core envelope while $c$-C$_3$H$_2$ emission overlaps with the dust continuum, consistent with the observed chemical structure. Increasing the strength of the interstellar radiation field or the cosmic-ray ionization rate with respect to the typical values assumed in nearby star-forming regions leads to synthetic maps that are inconsistent with the observed chemical structure. Our model shows that the observed chemical dichotomy in L1544 can arise as a result of uneven illumination due to the asymmetrical structure of the 3D core and the environment within which the core has formed. This highlights the importance of the 3D structure at the core-cloud transition on the chemistry of pre-stellar cores.

astro-ph.GA↗

arXiv2022

Interpreting molecular hydrogen and atomic oxygen line emission of T Tauri disks with photoevaporative disk-wind models

Winds in protoplanetary disks play an important role in their evolution and dispersal. However, what physical process is driving the winds is still unclear (i.e. magnetically vs thermally driven), and can only be understood by directly confronting theoretical models with observational data. We use hydrodynamic photoevaporative disk-wind models and post-process them with a thermo-chemical model to produce synthetic observables for the o-H$_2$ at 2.12 micron and [OI] at 0.63 micron spectral lines and directly compare the results to a sample of observations. Our photoevaporative disk-wind model is consistent with the observed signatures of the blueshifted narrow low-velocity component (NLVC), which is usually associated with slow disk winds, for both tracers. Only for one out of seven targets that show blueshifted NLVCs does the photoevaporative model fail to explain the observed line kinematics. Our results also indicate that interpreting spectral line profiles by simple methods, such as the thin-disk approximation, to determine the line emitting region can yield misleading conclusions. The photoevaporative disk-wind models are largely consistent with the studied observational data set, but it is not possible to clearly discriminate between different wind-driving mechanisms. Further improvements to the models, such as consistent modelling of the dynamics and chemistry and detailed modelling of individual targets would be beneficial. Furthermore, a direct comparison of magnetically driven disk-wind models to the observational data set is necessary in order to determine whether or not spatially unresolved observations of multiple wind tracers are sufficient to discriminate between theoretical models.

astro-ph.SR↗

arXiv2022

Broadband spectroscopy of astrophysical ice analogues: II. Optical constants of CO and CO$_2$ ices in the terahertz and infrared ranges

Context: Broadband optical constants of astrophysical ice analogues in the infrared (IR) and terahertz (THz) ranges are required for modeling the dust continuum emission and radiative transfer in dense and cold regions, where thick icy mantles are formed on the surface of dust grains. Aims: In this paper, the THz time-domain spectroscopy (TDS) and the Fourier-transform IR spectroscopy (FTIR) are combined to study optical constants of CO and CO$_2$ ices in the broad THz-IR spectral range. Methods: The measured ices are grown at cryogenic temperatures by gas deposition on a cold Si window. A method to quantify the broadband THz-IR optical constants of ices is developed based on the direct reconstruction of the complex refractive index of ices in the THz range from the TDS data, and the use of the Kramers-Kronig relation in the IR range for the reconstruction from the FTIR data. Uncertainties of the Kramers-Kronig relation are eliminated by merging the THz and IR spectra. The reconstructed THz-IR response is then analyzed using classical models of complex dielectric permittivity. Results: The complex refractive index of CO and CO$_2$ ices deposited at the temperature of $28$ K is obtained in the range of 0.3--12.0 THz. Based on the measured dielectric constants, opacities of the astrophysical dust with CO and CO$_2$ icy mantles are computed. Conclusions: The developed method can be used for a model-independent reconstruction of optical constants of various astrophysical ice analogs in a broad THz-IR range. Such data can provide important benchmarks to interpret the broadband observations from the existing and future ground-based facilities and space telescopes. The reported results will be useful to model sources that show a drastic molecular freeze-out, such as central regions of prestellar cores and mid-planes of protoplanetary disks, as well as CO and CO$_2$ snow lines in disks.

astro-ph.SR↗

arXiv2021

Establishing the evolutionary timescales of the massive star formation process through chemistry

(Abridged) Understanding the details of the formation process of massive (i.e. M<8-10M$_\odot$) stars is a long-standing problem in astrophysics. [...] We present a method to derive accurate timescales of the different evolutionary phases of the high-mass star formation process. We model a representative number of massive clumps of the ATLASGAL-TOP100 sample which cover all the evolutionary stages. The models describe an isothermal collapse and the subsequent warm-up phase, for which we follow their chemical evolution. The timescale of each phase is derived by comparing the results of the models with the properties of the sources of the ATLASGAL-TOP100 sample, taking into account the mass and luminosity of the clumps, and the column densities of methyl acetylene (CH$_3$CCH), acetonitrile (CH$_3$CN), formaldehyde (H$_2$CO) and methanol (CH$_3$OH). We find that the chosen molecular tracers are affected by the thermal evolution of the clumps, showing steep ice evaporation gradients from 10$^3$ to 10$^5$ AU during the warm-up phase. We succeed in reproducing the observed column densities of CH$_3$CCH and CH$_3$CN, while H$_2$CO and CH$_3$OH show a poorer agreement with the observed values. The total (massive) star formation time is found to be $\sim5.2\times10^5$ yr, which is defined by the timescales of the individual evolutionary phases of the ATLASGAL-TOP100 sample: $\sim5\times10^4$ yr for 70-$\mu$m weak, $\sim1.2\times10^5$ yr for mid-IR weak, $\sim2.4\times10^5$ yr for mid-IR bright and $\sim1.1\times10^5$ yr for HII-regions phases. Our models, with an appropriate selection of molecular tracers that can act as chemical clocks, allow to get robust estimates of the duration of the individual phases of the high-mass star formation process, with the advantage of being capable to include additional tracers aimed at increasing the accuracy of the estimated timescales.

astro-ph.GA↗

arXiv2021

Reducing the complexity of chemical networks via interpretable autoencoders

In many astrophysical applications, the cost of solving a chemical network represented by a system of ordinary differential equations (ODEs) grows significantly with the size of the network, and can often represent a significant computational bottleneck, particularly in coupled chemo-dynamical models. Although standard numerical techniques and complex solutions tailored to thermochemistry can somewhat reduce the cost, more recently, machine learning algorithms have begun to attack this challenge via data-driven dimensional reduction techniques. In this work, we present a new class of methods that take advantage of machine learning techniques to reduce complex data sets (autoencoders), the optimization of multi-parameter systems (standard backpropagation), and the robustness of well-established ODE solvers to to explicitly incorporate time-dependence. This new method allows us to find a compressed and simplified version of a large chemical network in a semi-automated fashion that can be solved with a standard ODE solver, while also enabling interpretability of the compressed, latent network. As a proof of concept, we tested the method on an astrophysically-relevant chemical network with 29 species and 224 reactions, obtaining a reduced but representative network with only 5 species and 12 reactions, and a x65 speed-up.

astro-ph.IM↗

arXiv2021

Performance of the CMS Zero Degree Calorimeters in pPb collisions at the LHC

The two Zero Degree Calorimeters (ZDCs) of the CMS experiment are located at $\pm 140~$m from the collision point and detect neutral particles in the $|\eta| > 8.3$ pseudorapidity region. This paper presents a study on the performance of the ZDC in the 2016 pPb run. The response of the detectors to ultrarelativistic neutrons is studied using in-depth Monte Carlo simulations. A method of signal extraction based on template fits is presented, along with a dedicated calibration procedure. A deconvolution technique for the correction of overlapping collision events is discussed.

hep-ex↗

arXiv2020

A novel framework to study the impact of binding energy distributions on the chemistry of dust grains

The evaporation of molecules from dust grains is crucial to understand some key aspects of the star- and the planet-formation processes. During the warm-up phase the presence of young protostellar objects induces molecules to evaporate from the dust surface into the gas phase, enhancing its chemical complexity. Similarly, in circumstellar disks, the position of the so-called snow-lines is determined by evaporation, with important consequences for the formation of planets. The amount of molecules that are desorbed depends on the interaction between the species and the grain surface, which is controlled by the binding energy. Recent theoretical and experimental works point towards a distribution of values for this parameter instead of the single value often employed in astrochemical models.We present here a new "multi-binding energy" framework, to assess the effects that a distribution of binding energies has on the amount of species bound to the grains. We find that the efficiency of the surface chemistry is significantly influenced by this process with crucial consequences on the theoretical estimates of the desorbed species.

astro-ph.GA↗

arXiv2020

Modelling thermochemical processes in protoplanetary disks I: numerical methods

The dispersal phase of planet-forming disks via winds driven by irradiation from the central star and/or magnetic fields in the disk itself is likely to play an important role in the formation and evolution of planetary systems. Current theoretical models lack predictive power to adequately constrain observations. We present PRIZMO, a code for evolving thermochemistry in protoplanetary disks capable of being coupled with hydrodynamical and multi-frequency radiative transfer codes. We describe the main features of the code, including gas and surface chemistry, photochemistry, microphysics, and the main cooling and heating processes. The results of a suite of benchmarks, which include photon-dominated regions, slabs illuminated by radiation spectra that include X-ray, and well-established cooling functions evaluated at different temperatures show good agreement both in terms of chemical and thermal structures. The development of this code is an important step to perform quantitative spectroscopy of disk winds, and ultimately the calculation of line profiles, which is urgently needed to shed light on the nature of observed disk winds.

astro-ph.EP↗