arXiv subjects

Tommaso Grassi

Publications and source records attributed to Tommaso Grassi.

At least 19 recordsLinked to original sources

arXiv2026

KROME-X: a GPU-ready library for chemistry and microphysics in astrophysical simulations

KROME is a Python pre-processor that writes a complete Fortran solver of chemistry and microphysics for each chemical network, widely used in astrophysical simulations. We introduce here KROME-X, a complete rewrite of KROME in modern C++, which incorporates updated physics. A code generator translates a declarative network description into a compact core (rates, right-hand side, analytic Jacobian, thermal terms, and tables), which a fixed, header-only runtime integrates with a C++ port of the `backward differentiation formula' method of CVODE (SUNDIALS). The physics is validated against legacy KROME and independent references. On the legacy test cases KROME-X reproduces legacy KROME to the accuracy of the solvers, wherever the physics is the same, and is up to 13.5 times faster at equal tolerance. On NVIDIA A100 GPUs, it can outperform its share of a computing node from a few thousand cells per call, with the highest throughput (5 to 30) obtained for $10^5$ cells per batch. Networks of hundreds of species still run faster on the CPU due to the GPU's limited memory capacity. The new version also includes, among other changes, on-the-fly co-evolution of a photon field alongside chemistry, which conserves photons exactly; the secondary ionizations using the photoelectron energy of each absorption; dust evolution in size and temperature with a true grain energy equation; line cooling rates rebuilt from current atomic and molecular data, and incorporating optical thickness effects. KROME-X therefore represents the natural successor of KROME and provides a portable, extensible framework for astrochemical kinetics on both CPUs and GPUs for future hydrodynamic simulations.

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arXiv2026

Small Collisions, Big Impact: The Sensitivity of Atmospheric Temperatures to Collision-Induced Absorption

Collision-induced absorption (CIA) data are relevant to determining atmospheric temperatures and, in turn, the habitability of a diverse set of planetary atmospheres. However, these data remain sparse across broad wavelength and temperature ranges. Nevertheless, multiple, sometimes disagreeing, sources of experimental and theoretical data can be available for the same CIA pair. In this paper, we assess the impact of these varying sources on atmospheric temperatures and the limitations that the available data coverage can introduce. In order to inform future measurements and calculations, we test additional cases with extrapolated wavelength and temperature ranges. We first introduce a measure of the importance of CIA opacities depending on pressure and temperature by calculating the Rosseland mean with and without each CIA pair's contribution. Secondly, we employ each CIA source in a radiative transfer model of idealised atmospheres which maximise the effect of the CIA pair of interest. Our findings highlight the uncertainties related to the current data. Temperature differences between CIA data sources range from $\sim$10\,K when sources overlap in wavelength and temperature coverage to >100\,K when spectral gaps or temperature limits differ. Spectral windows or narrow temperature coverage can also hinder the model's convergence of the temperature profile. This work aims to provide guidance on the selection of CIA opacity datasets for atmospheric modelling and to identify the wavelength and temperature regimes in which further laboratory measurements and theoretical calculations are most urgently needed. We publish all our findings in detail in the form of an accessible website.

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arXiv2026

Non-equilibrium chemistry and radiation hydrodynamics in metal-poor and metal-rich interstellar gas

We present a flexible implementation of non-equilibrium chemical networks with the $\texttt{KROME}$ framework, coupled to a nonlocal variable Eddington tensor-closed radiation transport scheme ($\texttt{VETTAM}$). Our fiducial network is designed to explicitly capture the formation pathways of important molecular species such as CO, OH, and $\rm H_2O$, intermediaries like $\rm H_3^+$, and the destruction of these species through photon and cosmic-ray dissociation. We validate our scheme through benchmark tests, and demonstrate its success in 1D and 3D problems covering a broad range of metallicities ($0 \leq Z \lesssim \rm Z_{\odot}$) and densities ($n \lesssim 10^{17} \, \rm cm^{-3}$). We confirm earlier works that suggest that OH and $\rm H_2O$ are the key molecular species in dense gas ($n \gtrsim 10^{5} \, \rm cm^{-3}$) for $Z\lesssim 0.01 \rm Z_{\odot}$, dominate the cooling at these densities, and demonstrate that our scheme can reproduce their abundances with similar accuracy as dedicated static photo-dissociation region (PDR) codes. We also find that the dominant fine-structure coolant in dense ($n \gtrsim 10^3 \, \, \rm cm^{-3}$) PDRs transitions from CI to CII to OI at increasingly lower $Z$. Finally, we find that in turbulent media, rapid mixing at PDR interfaces renders the chemical species out of equilibrium, and show that this could potentially alleviate the long-standing problem of (static) PDR models producing excess CI in the diffuse ISM over UV absorption-line measurements. We conclude by presenting and comparing with alternative implementations of reduced but faster chemical networks in our scheme, discussing the problem-dependent performance-accuracy tradeoffs and future prospects.

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arXiv2026

Atmospheric retrieval evidence for water isotopologue HDO on exoplanet WASP-39b

Hydrogen-isotopologues are commonly used to trace the chemical processing and origin of hydrogen-bearing species throughout the Universe, however, their abundance remains unconstrained for extrasolar planets. Here, we report atmospheric retrieval evidence for the deuterated water molecule HDO in an exoplanet atmosphere, retrieved from James Webb Space Telescope transmission spectra of the hot Jupiter WASP-39 b, resulting in a deuterium-to-hydrogen ratio in water of $4.0^{+1.3}_{-1.1} \times 10^{-3}$. The inferred value is substantially higher than those measured for the Solar System gas giants and overlaps numerically with values reported for some protostellar and inner Solar System environments. This enrichment may reflect either inherited water-rich material accreted beyond the snow line or isotopic processing in the observable atmosphere through transport, photochemistry, and subsequent escape.

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arXiv2026

Probing the ion-neutral drift velocity towards the L1544 prestellar core: Detection of ambipolar diffusion using N$_2$D$^+$ and para-NH$_2$D

The dynamical role of the magnetic field in the star formation process is tightly linked to the coupling between matter and the field. This coupling is due to the interaction between ions and neutrals in the partially ionized interstellar medium. When the ionization degree drops in the dense environment of prestellar cores, the magnetic field and the matter may decouple, leading to differences in the infalling velocities of ions and neutrals known as ambipolar diffusion. The onset of gravitational collapse resulting from ion-neutral decoupling has never been observed. The aim of this work is to search for signatures of ambipolar diffusion within a prestellar core. We observed the deuterated N$_2$D$^+$ ion and the neutral para-NH$_2$D species towards the prototypical prestellar core L1544. These two species are ideal tracers of prestellar cores sampling the same high densities in the core interior. We compared the velocity centroid and linewidth maps of the ion-neutral pair. We find a mean ion-neutral velocity difference of $\sim$0.05 km/s towards the core. By comparing with predictions from self-consistent calculations of the ambipolar resistivity including dust grain growth, we interpret the observed ion-neutral velocity difference in L1544 as a signature of ambipolar diffusion. We do not detect a significant ion-neutral linewidth difference that may be attributed to the subsonic infall motions of the gas in L1544 and geometrical effects in the presence of inclination. These results emphasize the role of dust grain growth at the prestellar core stage in setting the ambipolar resistivity and regulating the dynamical evolution of dense cores towards their collapse into protostars. We propose that measurements of ion-neutral drift velocities provide new constraints on the total magnetic field strength and the dust size distribution within prestellar cores.

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arXiv2026

Habitability of Tidally Heated H$_2$-Dominated Exomoons around Free-Floating Planets

Exomoons around free-floating planets (FFPs) can survive their host planet's ejection. Such ejections can increase their orbital eccentricity, providing significant tidal heating in the absence of any stellar energy source. Previous studies suggested that liquid water could exist on such moons under thick CO$_2$-dominated atmospheres, but these models faced challenges with CO$_2$ condensation and atmospheric collapse, particularly in the high-pressure regimes that favoured long-term habitability. To address this, we employ a self-consistent model, including radiative transfer and equilibrium chemistry with condensation, to simulate a more stable hydrogen-dominated atmosphere for a range of initial chemical compositions, including C, O, and N. We find that such atmospheres can effectively trap heat via collision-induced absorption of H$_2$, maintaining surface temperatures suitable for liquid water for time-scales of up to 4.3 Gyr, depending on the surface pressure, while not prone to condensation-induced collapse. Wet-dry cycling caused by the strong tides together with the alkalinity of dissolved NH$_3$ could create favourable conditions for RNA polymerisation and thus support the emergence of life.

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arXiv2026

CO Diffusion on Interstellar Amorphous Solid Water: A Computational Study

Surface chemistry on interstellar dust grains is recognized as a central component in astrochemical models, representing a plausible formation route for many of the observed complex molecular species. However, key parameters governing interstellar surface chemistry, such as diffusion energy barriers, remain poorly constrained. In particular, surface diffusion constitutes a fundamental step for the synthesis of complex organic molecules and plays a crucial role in understanding the desorption process. In this paper, the diffusion dynamics of carbon monoxide (CO) on amorphous solid water (ASW) surfaces, representative of interstellar ices, is modeled with quantum-chemical methods. Employing a representative ensemble of water clusters, each made by 22 molecules, diffusion energy barriers between the binding sites are computed using Density Functional Theory. Diffusion rate coefficients are then determined by applying the harmonic approximation of Transition State Theory. The results, in agreement with experimental studies, revealed a wide distribution of diffusion energies. This reflects the intrinsic topological heterogeneity of ASW surfaces, and highlights how surface mobility significantly influences CO's desorption dynamics and, as a consequence, surface-mediated reactivity in interstellar environments. We show that key parameters commonly employed in astrochemical models, like the ratio between binding and diffusion energy, should be carefully revised.

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arXiv2025

Formation of protostars and the launching of stellar core outflows with moving-mesh radiation non-ideal magnetohydrodynamics

We present an implementation of radiative transfer with flux-limited diffusion (FLD) for the moving-mesh code {\small AREPO} and use the method in a physical model for the formation of protostars with non-ideal radiation-magnetohydrodynamics (RMHD). We follow previous work in splitting the additional terms to the hydrodynamical equations arising from the inclusion of radiation into terms to be integrated explicitly and implicitly, as the diffusion and coupling terms would impose very restrictive timestep criteria. We validate the scheme with standard test problems for radiation diffusion, matter-gas coupling, and radiative shocks from the literature. Our implementation is compatible with local timestepping, which often presents problems for implicit schemes, and we found very good agreement with results obtained with global timesteps. We present an example application of the new implementation to the collapse of a $1\,{\rm M}_\odot$ molecular cloud core to a second Larson core modelled with radiation non-ideal magnetohydrodynamics. A high-velocity jet with v$_{\rm rad}> 10\, {\rm km\,s^{-1}}$ is self-consistently launched from the second core, nested within the first core, which produces a lower-velocity magnetorotational outflow. We observe magnetic field amplification up to more than $\vert \mathbf{B}\vert_{\rm max}>10^5$ G in the second core, which is surrounded by a small (<0.5 au) disk. This application demonstrates the robustness of our scheme in multi-scale and high-resolution simulations on arbitrary meshes and, as such, the model can be readily used for further simulations of protostar formation at high resolution.

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arXiv2025

Carbox: an end-to-end differentiable astrochemical simulation framework

Since the first observations of interstellar molecules, astrochemical simulations have been employed to model and understand its formation and destruction path- ways. With the advent of high-resolution telescopes such as JWST and ALMA, the number of detected molecules has increased significantly, thereby creating a need for increasingly complex chemical reaction networks. To model such complex systems, we have developed Carbox, a new astrochemical simulation code that leverages the modern high-performance transformation framework Jax. With Jax enabling computational efficiency and differentiability, Carbox can easily utilize GPU acceleration, be used to study sensitivity and uncertainty, and interface with advances in Scientific Machine Learning. All of these features are crucial for modeling the molecules observed by current and next-generation telescopes.

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arXiv2025

Protostellar disks in their natural habitat -- the formation of protostars and their accretion disks in the turbulent and magnetized interstellar medium

We present simulations of the supernova-driven turbulent interstellar medium (ISM) in a simulation domain of volume $(256\,{\rm pc})^3$ within which we resolve the formation of protostellar accretion disks and their stellar cores to spatial scales of $\sim 10^{-4}$ au, using the moving-mesh code {\small AREPO}. We perform simulations with no magnetic fields, ideal magnetohydrodynamics (MHD) and ambipolar diffusion, and compare the resulting first Larson cores and their associated structures, including the accretion disks, their location within the larger-scale structure and the streamers connecting these. We find that disks of sizes $10-100\,{\rm au}$ form early in the simulations without magnetic fields, while there are no disks larger than 10 au with ideal MHD. Ambipolar diffusion causes large disks to form in a subset of cases (two out of six cores), and generally reduces the strength of outflows, which are seen to play a central role. When they are able to carry away significant angular momentum, they prevent the formation of a rotationally supported disk. Magnetic fields strengths grow from $0.1 - 1$ mG in the protostellar core to more than 10 G in the first Larson core in all simulations with ideal MHD. The rotationally supported disks which form can have rotation speeds $> 1$ km s$^{-1}$ even out to further than 100 au from the centre, become gravitationally unstable and form complex spiral substructures with Toomre $Q < 1$. We conclude that the impact of magnetic fields and non-ideal MHD on the formation of protostellar disks is substantial in realistic formation scenarios from the turbulent ISM.

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arXiv2024

Photoevaporation of protoplanetary discs with PLUTO+PRIZMO I. Lower X-ray-driven mass-loss rates due to enhanced cooling

Context: Photoevaporation is an important process for protoplanetary disc dispersal but there has so far been a lack of consensus from simulations over the mass-loss rates and the most important part of the high-energy spectrum for driving the wind. Aims: We aim to isolate the origins of these discrepancies through carefully-benchmarked hydrodynamic simulations of X-ray photoevaporation with time-dependent thermochemistry calculated on the fly. Methods: We conduct hydrodynamic simulations with pluto where the thermochemistry is calculated using prizmo. We explore the contribution of certain key microphysical processes and the impact of using different spectra used previously in literature studies. Results: We find that additional cooling results from the excitation of O by neutral H, which leads to dramatically reduced mass-loss across the disc compared to previous X-ray photoevaporation models, with an integrated rate of 10^-9 Msun/yr. Such rates would allow for longer-lived discs than previously expected from population synthesis. An alternative spectrum with less soft X-ray produces mass-loss rates around a factor of 2-3 times lower. The chemistry is significantly out of equilibrium, with the survival of H2 into the wind aided by advection. This leads to its role as the dominant coolant at 10s au - thus stabilising a larger radial temperature gradient across the wind - as well as providing a possible wind tracer.

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arXiv2024

Approximating Rayleigh Scattering in Exoplanetary Atmospheres using Physics-informed Neural Networks (PINNs)

This research introduces an innovative application of physics-informed neural networks (PINNs) to tackle the intricate challenges of radiative transfer (RT) modeling in exoplanetary atmospheres, with a special focus on efficiently handling scattering phenomena. Traditional RT models often simplify scattering as absorption, leading to inaccuracies. Our approach utilizes PINNs, noted for their ability to incorporate the governing differential equations of RT directly into their loss function, thus offering a more precise yet potentially fast modeling technique. The core of our method involves the development of a parameterized PINN tailored for a modified RT equation, enhancing its adaptability to various atmospheric scenarios. We focus on RT in transiting exoplanet atmospheres using a simplified 1D isothermal model with pressure-dependent coefficients for absorption and Rayleigh scattering. In scenarios of pure absorption, the PINN demonstrates its effectiveness in predicting transmission spectra for diverse absorption profiles. For Rayleigh scattering, the network successfully computes the RT equation, addressing both direct and diffuse stellar light components. While our preliminary results with simplified models are promising, indicating the potential of PINNs in improving RT calculations, we acknowledge the errors stemming from our approximations as well as the challenges in applying this technique to more complex atmospheric conditions. Specifically, extending our approach to atmospheres with intricate temperature-pressure profiles and varying scattering properties, such as those introduced by clouds and hazes, remains a significant area for future development.

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arXiv2024

The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database I. Semi-empirical electron-impact ionization cross-section calculations and ionization rates

(Abridged) Electron-molecule interaction is a fundamental process in radiation-driven chemistry in space, from the interstellar medium to comets. Therefore, knowledge of interaction cross-sections is key. While there has been a plethora of studies of total ionization cross-sections, data is often spread over many sources, or not public or readily available. We introduce the Astrochemistry Low-energy Electron Cross-Section (ALeCS) database, a public database for electron interaction cross-sections and ionization rates for molecules of astrochemical interest. In this work, we present the first data release comprising total ionization cross-sections and ionization rates for over 200 neutral molecules. We include optimized geometries and molecular orbital energies at various levels of theory, and for a subset of the molecules, the ionization potentials. We compute total ionization cross-sections using the binary-encounter Bethe model and screening-corrected additivity rule, and ionization rates and reaction network coefficients for molecular cloud environments for $>$200 neutral molecules ranging from diatomics to complex organics. We demonstrate that our binary-encounter Bethe cross-sections agree well with experimental data. We show that the ionization rates scale roughly linearly with the number of constituent atoms in the molecule. We introduce and describe the public ALeCS database. For the initial release, we include total ionization cross-sections for $>$200 neutral molecules and several cations and anions calculated with different levels of quantum chemistry theory, the chemical reaction rates for the ionization, and network files in the formats of the two most popular astrochemical networks, the KIDA and UMIST. The database will be continuously updated for more molecules and interactions.

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arXiv2023

Ultraviolet H$_2$ luminescence in molecular clouds induced by cosmic rays

Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study is intended to evaluate the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Our study takes advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H$_2$ by electron impact, and of photodissociation and photoionisation cross sections. We calculate the H$_2$ level population of each rovibrational level of the $X$, $B$, $C$, $B'$, $D$, $B''$, $D'$ and $a$ states. We then compute the UV photon spectrum of H$_2$ in its line and continuum components between 72 and 700 nm, with unprecedented accuracy as a function of the CR spectrum incident on a molecular cloud, the H$_2$ column density, the isomeric H$_2$ composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, smaller than previous determinations by a factor of about 2, with deviations up to a factor of 5. A special focus is given to the photoionisation rates of H$_2$, HF, and H$_2$, as well as to the photodissociation of H$_2$, which we find to be orders of magnitude higher than previous estimates.

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arXiv2023

Implementation of chemistry in the Athena++ code

Chemistry plays a key role in many aspects of astrophysical fluids. Atoms and molecules are agents for heating and cooling, determine the ionization fraction, serve as observational tracers, and build the molecular foundation of life. We present the implementation of a chemistry module in the publicly available magneto-hydrodynamic code Athena++. We implement several chemical networks and heating and cooling processes suitable for simulating the interstellar medium (ISM). A general chemical network framework in the KIDA format is also included, allowing the user to easily implement their own chemistry. Radiation transfer and cosmic-ray ionization are coupled with chemistry and solved with the simple six-ray approximation. The chemical and thermal processes are evolved as a system of coupled ODEs with an implicit solver from the CVODE library. We perform and present a series of tests to ensure the numerical accuracy and convergence of the code. Many tests combine chemistry with gas dynamics, including comparisons with analytic solutions, 1D problems of the photo-dissociation regions and shocks, and realistic 3D simulations of the turbulent ISM. We release the code with the new public version of Athena++, aiming to provide a robust and flexible code for the astrochemical simulation community.

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arXiv2023

Presence of liquid water during the evolution of exomoons orbiting ejected free-floating planets

Free-floating planets (FFPs) can result from dynamical scattering processes happening in the first few million years of a planetary system's life. Several models predict the possibility, for these isolated planetary-mass objects, to retain exomoons after their ejection. The tidal heating mechanism and the presence of an atmosphere with a relatively high optical thickness may support the formation and maintenance of oceans of liquid water on the surface of these satellites. In order to study the timescales over which liquid water can be maintained, we perform dynamical simulations of the ejection process and infer the resulting statistics of the population of surviving exomoons around free-floating planets. The subsequent tidal evolution of the moons' orbital parameters is a pivotal step to determine when the orbits will circularize, with a consequential decay of the tidal heating. We find that close-in ($a \lesssim 25 $R$_{\rm J}$) Earth-mass moons with CO$_2$-dominated atmospheres could retain liquid water on their surfaces for long timescales, depending on the mass of the atmospheric envelope and the surface pressure assumed. Massive atmospheres are needed to trap the heat produced by tidal friction that makes these moons habitable. For Earth-like pressure conditions ($p_0$ = 1 bar), satellites could sustain liquid water on their surfaces up to 52 Myr. For higher surface pressures (10 and 100 bar), moons could be habitable up to 276 Myr and 1.6 Gyr, respectively. Close-in satellites experience habitable conditions for long timescales, and during the ejection of the FFP remain bound with the escaping planet, being less affected by the close encounter.

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arXiv2022

Non-ideal magnetohydrodynamics of self-gravitating filaments

Filaments have been studied in detail through observations and simulations. A range of numerical works have separately investigated how chemistry and diffusion effects, as well as magnetic fields and their structure impact the gas dynamics of the filament. However, non-ideal effects have hardly been explored thus far. We investigate how non-ideal magnetohydrodynamic (MHD) effects, combined with a simplified chemical model affect the evolution and accretion of a star-forming filament. We modeled an accreting self-gravitating turbulent filament using lemongrab, a one-dimensional (1D) non-ideal MHD code that includes chemistry. We explore the influence of non-ideal MHD, the orientation and strength of the magnetic field, and the cosmic ray ionization rate, on the evolution of the filament, with particular focus on the width and accretion rate. We find that the filament width and the accretion rate are determined by the magnetic field properties, including the initial strength, the coupling with the gas controlled by the cosmic ray ionization rate, and the orientation of the magnetic field with respect to the accretion flow direction. Increasing the cosmic-ray ionization rate leads to a behavior closer to that of ideal MHD, reducing the magnetic pressure support and, hence, damping the accretion efficiency with a consequent broadening of the filament width. For the same reason, we obtained a narrower width and a larger accretion rate when we reduced the initial magnetic field strength. Overall, while these factors affect the final results by approximately a factor of~2, removing the non-ideal MHD effects results in a much greater variation (up to a factor of~7). The inclusion of non-ideal MHD effects and the cosmic-ray ionization is crucial for the study of self-gravitating filaments and in determining critical observable quantities, such as the filament width and accretion rate.

astro-ph.SR↗

arXiv2022

Binding Energy Evaluation Platform: A database of quantum chemical binding energy distributions for the astrochemical community

The quality of astrochemical models is highly dependent on reliable binding energy (BE) values that consider the morphological and energetic variety of binding sites on the surface of ice-grain mantles. Here, we present the Binding Energy Evaluation Platform (BEEP) and database that, using quantum chemical methods, produces full BE distributions of molecules bound to an amorphous solid water (ASW) surface model. BEEP is highly automatized and allows to sample binding sites on set of water clusters and to compute accurate BEs. Using our protocol, we computed 21 BE distributions of interstellar molecules and radicals on an amorphized set of 15-18 water clusters of 22 molecules each. The distributions contain between 225 and 250 unique binding sites. We apply a Gaussian fit and report the mean and standard deviation for each distribution. We compare with existing experimental results and find that the low and high coverage experimental BEs coincide well with the high BE tail and mean value of our distributions, respectively. Previously reported single BE theoretical values are broadly in line with ours, even though in some cases significant differences can be appreciated. We show how the use of different BE values impact a typical problem in astrophysics, such as the computation of snow lines in protoplanetary discs. BEEP will be publicly released so that the database can be expanded to other molecules or ice-models in a community effort.

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