arXiv subjects

S. Bovino

Publications and source records attributed to S. Bovino.

43 records · Page 3Linked to original sources

arXiv2013

CH+ depletion by atomic hydrogen: accuracy of new rates in photo-dominated and self-shielded environments

A detailed quantum analysis of a ionic reaction with a crucial role in the ISM is carried out to generate ab initio reactive cross sections with a quantum method. From them we obtain the corresponding CH+ depletion rates over a broad range of temperatures. The new rates are further linked to a complex chemical network that shows the evolution in time of the CH+ abundance in photodissociation region (PDR) and molecular cloud (MC) environments. The evolutionary abundances of CH+ are given by numerical solutions of a large set of coupled, first-order kinetics equations by employing the new chemical package KROME. The differences found between all existing calculations from low-T experiments are explained via a simple numerical model that links the low-T cross section reductions to collinear approaches where nonadiabatic crossings dominate. The analysis of evolutionary abundance of CH+ reveals that the important region for the depletion reaction of this study is that above 100 K, hence showing that, at least for this reaction, the differences with the existing low-temperature experiments are of essentially no importance within the astrochemical environments. A detailed analysis of the chemical network involving CH+ also shows that a slight decrease in the initial oxygen abundance might lead to higher CH+ abundance since the main chemical carbon ion depletion channel is reduced in efficiency. This simplified observation might provide an alternative starting point to understand the problem of astrochemical models in matching the observed CH+ abundances.

astro-ph.GA↗

arXiv2013

Primordial star formation: relative impact of H2 three-body rates and initial conditions

Population III stars are the first stars in the Universe to form at z=20-30 out of a pure hydrogen and helium gas in minihalos of 10^5-10^6 M$_\odot$ . Cooling and fragmentation is thus regulated via molecular hydrogen. At densities above 10^8 cm$^{-3}$, the three-body H2 formation rates are particularly important for making the gas fully molecular. These rates were considered to be uncertain by at least a few orders of magnitude. We explore the impact of new accurate three-body H2 formation rates derived by Forrey (2013) for three different minihalos, and compare to the results obtained with three-body rates employed in previous studies. The calculations are performed with the cosmological hydrodynamics code ENZO (release 2.2) coupled with the chemistry package KROME (including a network for primordial chemistry), which was previously shown to be accurate in high resolution simulations. While the new rates can shift the point where the gas becomes fully molecular, leading to a different thermal evolution, there is no trivial trend in how this occurs. While one might naively expect the results to be inbetween the calculations based on Palla et al. (1983) and Abel et al. (2002), the behavior can be close to the former or the latter depending on the dark matter halo that is explored. We conclude that employing the correct three-body rates is about as equally important as the use of appropriate initial conditions, and that the resulting thermal evolution needs to be calculated for every halo individually.

astro-ph.CO↗

arXiv2013

Impact of an accurate modeling of primordial chemistry in high resolution studies

The formation of the first stars in the Universe is regulated by a sensitive interplay of chemistry and cooling with the dynamics of a self-gravitating system. As the outcome of the collapse and the final stellar masses depend sensitively on the thermal evolution, it is necessary to accurately model the thermal evolution in high resolution simulations. As previous investigations raised doubts regarding the convergence of the temperature at high resolution, we investigate the role of the numerical method employed to model the chemistry and the thermodynamics. Here we compare the standard implementation in the adaptive-mesh refinement code \verb|ENZO|, employing a first order backward differentiation formula (BDF), with the 5th order accurate BDF solver \verb|DLSODES|. While the standard implementation in \verb|ENZO| shows a strong dependence on the employed resolution, the results obtained with \verb|DLSODES| are considerably more robust, both with respect to the chemistry and thermodynamics, but also for dynamical quantities such as density, total energy or the accretion rate. We conclude that an accurate modeling of the chemistry and thermodynamics is central for primordial star formation.

astro-ph.CO↗

arXiv2013

Chemical complexity in astrophysical simulations: optimization and reduction techniques

Chemistry has a key role in the evolution of the interstellar medium (ISM), so it is highly desirable to follow its evolution in numerical simulations. However, it may easily dominate the computational cost when applied to large systems. In this paper we discuss two approaches to reduce these costs: (i) based on computational strategies, and (ii) based on the properties and on the topology of the chemical network. The first methods are more robust, while the second are meant to be giving important information on the structure of large, complex networks. To this aim we first discuss the numerical solvers for integrating the system of ordinary differential equations (ODE) associated with the chemical network. We then propose a buffer method that decreases the computational time spent in solving the ODE system. We further discuss a flux-based method that allows one to determine and then cut on the fly the less active reactions. In addition we also present a topological approach for selecting the most probable species that will be active during the chemical evolution, thus gaining information on the chemical network that otherwise would be difficult to retrieve. This topological technique can also be used as an a priori reduction method for any size network. We implemented these methods into a 1D Lagrangian hydrodynamical code to test their effects: both classes lead to large computational speed-ups, ranging from x2 to x5. We have also tested some hybrid approaches finding that coupling the flux method with a buffer strategy gives the best trade-off between robustness and speed-up of calculations.

astro-ph.IM↗

arXiv2012

Complexity reduction of astrochemical networks

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 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.

astro-ph.IM↗

arXiv2009

Fast LiH destruction in reaction with H: quantum calculations and astrophysical consequences

We present a quantum-mechanical study of the exothermic 7LiH reaction with H. Accurate reactive probabilities and rate coefficients are obtained by solving the Schrodinger equation for the motion of the three nuclei on a single Born-Oppenheimer potential energy surface (PES) and using a coupled-channel hyperspherical coordinate method. Our new rates indeed confirm earlier, qualitative predictions and some previous theoretical calculations, as discussed in the main text. In the astrophysical domain we find that the depletion process largely dominates for redshift (z) between 400 and 100, a range significant for early Universe models. This new result from first-principle calculations leads us to definitively surmise that LiH should be already destroyed when the survival processes become important. Because of this very rapid depletion reaction, the fractional abundance of LiH is found to be drastically reduced, so that it should be very difficult to manage to observe it as an imprinted species in the cosmic background radiation (CBR). The present findings appear to settle the question of LiH observability in the early Universe. We further report several state-to-state computed reaction rates in the same range of temperatures of interest for the present problem.

astro-ph.CO↗

arXiv2007

Collisional Quenching at Ultralow Energies: Controlling Efficiency with Internal State Selection

Calculations have been carried out for the vibrational quenching of excited H$_2$ molecules which collide with Li$^+$ ions at ultralow energies. The dynamics has been treated exactly using the well known quantum coupled-channel expansions over different initial vibrational levels. The overall interaction potential has been obtained from the calculations carried out earlier in our group using highly correlated ab initio methods. The results indicate that specific features of the scattering observables, e.g. the appearance of Ramsauer-Townsend minima in elastic channel cross sections and the marked increase of the cooling rates from specific initial states, can be linked to potential properties at vanishing energies (sign and size of scattering lengths) and to the presence of either virtual states or bound states. The suggestion is made that by selecting the initial state preparation of the molecular partners, the ionic interactions would be amenable to controlling quenching efficiency at ultralow energies.

physics.chem-ph↗