The Stability of C6H6+2: The Implication for Polycyclic Aromatic Hydrocarbon Dications

The fragmentation pathways of C6H are studied using density functional theory. All of the transition states that were found, excluding the rearrangement to the C5v structure, are significantly above the six-membered ring structure. This is consistent with the soft ionization experiments that find mostly dication production instead of fragmentation. Since the C5v structure is probably of limited importance for multiple-ring polycyclic aromatic hydrocarbons, the computed barriers suggest that Coulomb explosion is not a significant channel under most astrophysical conditions, and therefore, the dications are long-lived and should be considered in modeling of the interstellar medium

Hydrogenation of CO on a silica surface: an embedded cluster approach

The sequential addition of H atoms to CO adsorbed on a siliceous edingtonite surface is studied with an embedded cluster approach, using density functional theory for the quantum mechanical (QM) cluster and a molecular force field for the molecular mechanical (MM) cluster. With this setup, calculated QM/MM adsorption energies are in agreement with previous calculations employing periodic boundary conditions. The catalytic effect of the siliceous edingtonite (100) surface on CO hydrogenation is assessed because of its relevance to astrochemistry. While adsorption of CO on a silanol group on the hydroxylated surface did not reduce the activation energy for the reaction with a H atom, a negatively charged defect on the surface is found to reduce the gas phase barriers for the hydrogenation of both CO and H2C = O. The embedded cluster approach is shown to be a useful and flexible tool for studying reactions on (semi-)ionic surfaces and specific defects thereon. The methodology presented here could easily be applied to study reactions on silica surfaces that are of relevance to other scientific areas, such as biotoxicity of silica dust and geochemistry

Modeling of Protostellar Clouds and their Observational Properties

A physical model and two-dimensional numerical method for computing the evolution and spectra of protostellar clouds are described. The physical model is based on a system of magneto-gasdynamical equations, including ohmic and ambipolar diffusion, and a scheme for calculating the thermal and ionization structure of a cloud. The dust and gas temperatures are determined during the calculations of the thermal structure of the cloud. The results of computing the dynamical and thermal structure of the cloud are used to model the radiative transfer in continuum and in molecular lines. We presented the results for clouds in hydrostatic and thermal equilibrium. The evolution of a rotating magnetic protostellar cloud starting from a quasi-static state is also considered. Spectral maps for optically thick lines of linear molecules are analyzed. We have shown that the influence of the magnetic field and rotation can lead to a redistribution of angular momentum in the cloud and the formation of a characteristic rotational velocity structure. As a result, the distribution of the velocity centroid of the molecular lines can acquire an hourglass shape. We plan to use the developed program package together with a model for the chemical evolution to interpret and model observed starless and protostellar cores.Comment: Accepted to Astronomy Report

A Study of Heating and Cooling of the ISM in NGC 1097 with Herschel-PACS and Spitzer-IRS

NGC 1097 is a nearby Seyfert 1 galaxy with a bright circumnuclear starburst ring, a strong large-scale bar and an active nucleus. We present a detailed study of the spatial variation of the far infrared (FIR) [CII]158um and [OI]63um lines and mid-infrared H2 emission lines as tracers of gas cooling, and of the polycyclic aromatic hydrocarbon (PAH) bands as tracers of the photoelectric heating, using Herschel-PACS, and Spitzer-IRS infrared spectral maps. We focus on the nucleus and the ring, and two star forming regions (Enuc N and Enuc S). We estimated a photoelectric gas heating efficiency ([CII]158um+[OI]63um)/PAH in the ring about 50% lower than in Enuc N and S. The average 11.3/7.7um PAH ratio is also lower in the ring, which may suggest a larger fraction of ionized PAHs, but no clear correlation with [CII]158{\mu}m/PAH(5.5 - 14um) is found. PAHs in the ring are responsible for a factor of two more [CII]158um and [OI]63um emission per unit mass than PAHs in the Enuc S. SED modeling indicates that at most 25% of the FIR power in the ring and Enuc S can come from high intensity photodissociation regions (PDRs), in which case G0 ~ 10^2.3 and nH ~ 10^3.5 cm^-3 in the ring. For these values of G0 and nH PDR models cannot reproduce the observed H2 emission. Much of the the H2 emission in the starburst ring could come from warm regions in the diffuse ISM that are heated by turbulent dissipation or shocks.Comment: 17 pages, 14 figures, 5 tables; accepted for publication in Ap

The Interstellar Environment of our Galaxy

We review the current knowledge and understanding of the interstellar medium of our galaxy. We first present each of the three basic constituents - ordinary matter, cosmic rays, and magnetic fields - of the interstellar medium, laying emphasis on their physical and chemical properties inferred from a broad range of observations. We then position the different interstellar constituents, both with respect to each other and with respect to stars, within the general galactic ecosystem.Comment: 39 pages, 12 figures (including 3 figures in 2 parts

Physical Processes in Star Formation

© 2020 Springer-Verlag. The final publication is available at Springer via https://doi.org/10.1007/s11214-020-00693-8.Star formation is a complex multi-scale phenomenon that is of significant importance for astrophysics in general. Stars and star formation are key pillars in observational astronomy from local star forming regions in the Milky Way up to high-redshift galaxies. From a theoretical perspective, star formation and feedback processes (radiation, winds, and supernovae) play a pivotal role in advancing our understanding of the physical processes at work, both individually and of their interactions. In this review we will give an overview of the main processes that are important for the understanding of star formation. We start with an observationally motivated view on star formation from a global perspective and outline the general paradigm of the life-cycle of molecular clouds, in which star formation is the key process to close the cycle. After that we focus on the thermal and chemical aspects in star forming regions, discuss turbulence and magnetic fields as well as gravitational forces. Finally, we review the most important stellar feedback mechanisms.Peer reviewedFinal Accepted Versio

Transition from Gaseous Compounds to Aerosols in Titan's Atmosphere

We investigate the chemical transition of simple molecules like C2H2 and HCN into aerosol particles in the context of Titan's atmosphere. Experiments that synthesize analogs (tholins) for these aerosols can help understand and constrain these polymerization mechanisms. Using information available from these experiments, we suggest chemical pathways that can link simple molecules to macromolecules, that will be the precursors to aerosol particles: polymers of acetylene and cyanoacetylene, polycyclic aromatics (PAHs), polymers of HCN and other nitriles, and polynes. Although our goal here is not to build a detailed kinetic model for this transition, we propose parameterizations to estimate the production rates of these macromolecules, their C/N and C/H ratios, and the loss of parent molecules (C2H2, HCN, HC3N and other nitriles, C6H6) from the gas phase to the haze. We use a 1-dimensional photochemical model of Titan's atmosphere to estimate the formation rate of precursors macromolecules. We find a production zone slightly lower than 200 km altitude with a total production rate of 4 x 10(exp -14) g/ sq cm s and a C/N approx. = 4. These results are compared with experimental data, and to microphysical models requirements. The Cassini/Huygens mission will bring a detailed picture of the haze distribution and properties, that will be a great challenge for our understanding of those chemical processes

Analysis of the time-dependent chemical evolution of Titan haze tholin

Haze particles exert a significant influence over the thermodynamics and radiation absorption properties of the Titan haze, as well as its complex organic chemistry. Characterization of both the molecular and the submicrometer components of the haze is therefore vital for understanding the global properties of Titan. We have carried out a Titan tholin synthesis experiment and measured the time variation of the infrared spectrum of the product as a thin film developed. Also, to examine the possibility of oxygen contamination, we compared the infrared spectrum of the tholin film with that of a tholin film exposed to dry air and laboratory air. The objective of this study is to understand the chemical processes related to how simple organic molecules are processed into more complex haze particles. The progressive development of features characteristic of amines, aromatic and aliphatic hydrocarbons, and nitriles in the experimental mixture is clear. Of particular interest is the formation of aromatic rings after only a few seconds of glow discharge, indicating that these compounds appear to be intermediates between simple haze molecules and microphysical aerosols. The early dominance of aromatic ring structures is accompanied during the later stages of the experiment by the appearance of nitrile and amine compounds