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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., Comment: MNRAS accepted

Dust plays a key role in the evolution of the ISM and its correct modelling in numerical simulations is therefore fundamental. We present a new and self-consistent model that treats grain thermal coupling with the gas, radiation balance, and surface chemistry for molecular hydrogen. This method can be applied to any dust distribution with an arbitrary number of grain types without affecting the overall computational cost. In this paper we describe in detail the physics and the algorithm behind our approach, and in order to test the methodology, we present some examples of astrophysical interest, namely (i) a one-zone collapse with complete gas chemistry and thermochemical processes, (ii) a 3D model of a low-metallicity collapse of a minihalo starting from cosmological initial conditions, and (iii) a turbulent molecular cloud with H-C-O chemistry (277 reactions), together with self-consistent cooling and heating solved on the fly. Although these examples employ the publicly available code KROME, our approach can be easily integrated into any computational framework., 17 pages, 12 figures, MNRAS accepted

Observations of high redshift quasars at $z>6$ indicate that they harbor supermassive black holes (SMBHs) of a billion solar masses. The direct collapse scenario has emerged as the most plausible way to assemble SMBHs. The nurseries for the direct collapse black holes are massive primordial halos illuminated with an intense UV flux emitted by population II (Pop II) stars. In this study, we compute the critical value of such a flux ($J_{21}^{\rm crit}$) for realistic spectra of Pop II stars through three-dimensional cosmological simulations. We derive the dependence of $J_{21}^{\rm crit}$ on the radiation spectra, on variations from halo to halo, and on the impact of X-ray ionization. Our findings show that the value of $J_{21}^{\rm crit}$ is a few times $\rm 10^4$ and only weakly depends on the adopted radiation spectra in the range between $T_{\rm rad}=2 \times 10^4-10^5$ K. For three simulated halos of a few times $\rm 10^{7}$~M$_{\odot}$, $J_{21}^{\rm crit}$ varies from $\rm 2 \times 10^4 - 5 \times 10^4$. The impact of X-ray ionization is almost negligible and within the expected scatter of $J_{21}^{\rm crit}$ for background fluxes of $J_{\rm X,21} \leq 0.1$. The computed estimates of $J_{21}^{\rm crit}$ have profound implications for the quasar abundance at $z=10$ as it lowers the number density of black holes forming through an isothermal direct collapse by a few orders of magnitude below the observed black holes density. However, the sites with moderate amounts of $\rm H_2$ cooling may still form massive objects sufficient to be compatible with observations., Accepted for publication in MNRAS, comments are welcome

While Population III stars are typically thought to be massive, pathways towards lower-mass Pop III stars may exist when the cooling of the gas is particularly enhanced. A possible route is enhanced HD cooling during the merging of dark-matter halos. The mergers can lead to a high ionization degree catalysing the formation of HD molecules and may cool the gas down to the cosmic microwave background (CMB) temperature. In this paper, we investigate the merging of mini-halos with masses of a few 10$^5$ M$_\odot$ and explore the feasibility of this scenario. We have performed three-dimensional cosmological hydrodynamics calculations with the ENZO code, solving the thermal and chemical evolution of the gas by employing the astrochemistry package KROME. Our results show that the HD abundance is increased by two orders of magnitude compared to the no-merging case and the halo cools down to $\sim$60 K triggering fragmentation. Based on Jeans estimates the expected stellar masses are about 10 M$_\odot$. Our findings show that the merging scenario is a potential pathway for the formation of low-mass stars., Comment: Submitted to MNRAS

The possible losses of silicon atom population during star-forming evolution and in the (photondominated region) PDR environments of the interstellar medium (ISM) can have different origins, one being the charge exchange (CE) encounter with the helium cations (Si + He + ) one of the most abundant species in those environments. This work investigates the different features of the likely interaction potentials leading to asymptotic partners like Si, Si + ,S i ++ and He or He + , in order to determine the influence of more accurate cross-sections on the chemical evolution of the ISM. We analyse the behaviour of interacting Si and He atoms by using ab initio quantum molecular methods. To obtain the corresponding transition probabilities, we employ a simple sequential grouping of single-crossing Landau–Zener events, and the timedependent rate coefficients for the CE processes involved are obtained over a broad range of the gas temperatures. The results are seen to differ substantially from an earlier Langevintype modelling of such process and further suggest a much more complex variety of possible molecular evolution mechanisms. We find, in fact, the unexpected presence of electron shakeoff effects leading to Si ++ generation yielding to emission of an electron, which has never been considered before and that, although with markedly smaller cross-sections, can indeed contribute to Si losses after the primary CE event. The consequences of these novel findings are tested on evolutionary model calculations and the results discussed in detail.

The time-dependent rate coefficients for the charge exchange reaction C+ + Si -> C + Si+ for doublet and quartet states have been determined with ab initio quantum calculations coupled with a non-adiabatic transition model based on a simple Landau-Zener picture. This reaction plays a key role in determining the abundances of C, Si, and their ions, in the ISM since these abundances affect the fine structure cooling and hence the star formation rates. We also provide additional calculations to evaluate the differences between the gas evolution as obtained by using the empirical rate estimates found in the current literature and the calculations presented in this work which are based on our more realistic evaluation of such rates from ab initio transition probabilities . We shall thus show here that the new rates yield important differences for metal-rich environments where $T, Accepted to be published on MNRAS

We investigate the influence of the initial proto-galaxies over-densities and masses on their evolution, to understand whether the internal properties of the proto-galactic haloes are sufficient to account for the varied properties of the galactic populations. By means of fully hydrodynamical N-body simulations performed with the code EvoL we produce twelve self-similar models of early-type galaxies of different initial masses and over-densities, following their evolution from z \geq 20 down to z \leq 1. The simulations include radiative cooling, star formation, stellar energy feedback, a reionizing photoheating background, and chemical enrichment of the ISM. We find a strong correlation between the initial properties of the proto-haloes and their star formation histories. Massive (10^13M\odot) haloes experience a single, intense burst of star formation (with rates \geq 10^3M\odot/yr) at early epochs, consistently with observations, with a less pronounced dependence on the initial over-density; intermediate mass (10^11M\odot) haloes histories strongly depend on their initial over-density, whereas small (10^9M\odot) haloes always have fragmented histories, resulting in multiple stellar populations, due to the "galactic breathing" phenomenon. The galaxy models have morphological, structural and photometric properties comparable to real galaxies, often closely matching the observed data; even though some disagreement is still there, likely a consequence of some numerical choices. We conclude that internal properties are essentially sufficient to explain many of the observed features of early type galaxies, particularly the complicated and different star formation histories shown by haloes of very different mass. In this picture, nature seems to play the dominant role, whereas nurture has a secondary importance.

The formation of anionic species in the interstellar medium from interaction of linear molecules containing carbon, nitrogen and hydrogen as atomic components (polyynes) with free electrons in the environment is modelled via a quantum treatment of the collision dynamics. The ensuing integral cross sections are employed to obtain the corresponding attachment rates over a broad range of temperatures for the electrons. The calculations unequivocally show that a parametrization form often employed for such rates yields a broad range of values that turn out to be specific for each molecular species considered, thus excluding using a unique set for the whole class of polyynes., Comment: accepted to be published on MNRAS

We present a new computational scheme aimed at reducing the complexity of the chemical networks in astrophysical models, one which is shown to markedly improve their computational efficiency. It contains a flux-reduction scheme that permits us to deal with both large and small systems. This procedure is shown to yield a large speed-up of the corresponding numerical codes and provides good accord with the full network results. We analyse and discuss two examples involving chemistry networks of the interstellar medium and show that the results from the present reduction technique reproduce very well the results from fuller calculations.