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Register a new userDFT study on interstellar PAH molecules with aliphatic side groups
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Added by
Mridusmita Buragohain
Publication date
2020
fields
Physics
and research's language is
English
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Polycyclic Aromatic Hydrocarbon (PAH) molecules have been long adjudged to contribute to the frequently detected distinct emission features at 3.3, 6.2, 7.7, 8.6, 11.2 and 12.7 {mu}m with weaker and blended features distributed in the 3-20 {mu}m region. The comparatively weaker 3.4 {mu}m emission feature has been attributed to have an aliphatic origin as carrier. PAH with aliphatic functional group attached to it is one of the proposed potential candidate carriers for the 3.4 {mu}m emission band, however, the assignment of carrier is still enigmatic. In this work, we employ Density Functional Theory (DFT) calculation on a symmetric and compact PAH molecule; coronene (C24H12) with aliphatic side group to investigate any spectral similarities with observed features at 3-4 {mu}m. The side groups considered in this study are -H (hydrogenated), -CH3 (methyl), -CH2-CH3 (ethyl) and -CH=CH2 (vinyl) functional groups. Considering the possible presence of deuterium (D) in PAHs, we also include D in the aliphatic side group to study the spectral behavior. We present a detailed analysis of the IR spectra of these molecules and discuss possible astrophysical implications.
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Using atomistic simulations, we characterize the adsorption process of organic molecules on carbon nanoparticles, both of which have been reported to be abundant in the interstellar medium (ISM). It is found that the aromatic organics are adsorbed more readily than the aliphatic ones. This selectivity would favor the formation of polycyclic aromatic hydrocarbons (PAHs) or fullerene-like structures in the ISM due to structural similarity. It is also observed in our simulations that the molecules form a monolayer over the nanoparticle surface before stacking up in aggregates. This suggests a possible layer-by-layer formation process of onion-like nanostructures in the ISM. These findings reveal the possible role of carbon nanoparticles as selective catalysts that could provide reaction substrates for the formation of interstellar PAHs, high-fullerenes and soots from gas-phase molecules.
Interstellar Polycyclic Aromatic Hydrocarbon (PAH) molecules exist in diverse forms depending on the local physical environment. Formation of ionized PAHs (anions and cations) is favourable in the extreme conditions of the ISM. Besides in their pure form, PAHs are also likely to exist in substituted forms; for example, PAHs with functional groups, dehydrogenated PAHs etc. A dehydrogenated PAH molecule might subsequently form fullerenes in the ISM as a result of ongoing chemical processes. This work presents a Density Functional Theory (DFT) calculation on dehydrogenated PAH anions to explore the infrared emission spectra of these molecules and discuss any possible contribution towards observed IR features in the ISM. The results suggest that dehydrogenated PAH anions might be significantly contributing to the 3.3 {mu}m region. Spectroscopic features unique to dehydrogenated PAH anions are highlighted that may be used for their possible identification in the ISM. A comparison has also been made to see the size effect on spectra of these PAHs.
We have studied four complex organic molecules (COMs), methyl formate ($CH_3OCHO$), dimethyl ether ($CH_3OCH_3$), formamide ($NH_2CHO$), and ethyl cyanide ($C_2H_5CN$), towards a large sample of 39 high-mass star-forming regions representing different evolutionary stages, from early to evolved phases. We aim to identify potential correlations between the molecules and to trace their evolutionary sequence through the star formation process. We analysed spectra obtained at 3, 2, and 0.9 mm with the IRAM-30m telescope. We derived the main physical parameters for each species by fitting the molecular lines. We compared them and evaluated their evolution, also taking several other interstellar environments into account. We report detections in 20 sources, revealing a clear dust absorption effect on column densities. Derived abundances are ~$10^{-10}-10^{-7}$ for $CH_3OCHO$ and $CH_3OCH_3$, ~$10^{-12}-10^{-10}$ for $NH_2CHO$, and ~$10^{-11}-10^{-9}$ for $C_2H_5CN$. The abundances of $CH_3OCHO$, $CH_3OCH_3$, and $C_2H_5CN$ are very strongly correlated (r>0.92) across ~4 orders of magnitude. $CH_3OCHO$ and $CH_3OCH_3$ show the strongest correlations in most parameters, and a nearly constant ratio (~1) over a remarkable ~9 orders of magnitude in luminosity for a wide variety of sources: pre-stellar to evolved cores, low- to high-mass objects, shocks, Galactic clouds, and comets. This indicates that COMs chemistry is likely early developed and then preserved through evolved phases. Moreover, the molecular abundances clearly increase with evolution. We consider $CH_3OCHO$ and $CH_3OCH_3$ to be most likely chemically linked: they could e.g. share a common precursor, or be formed one from the other. We propose a general scenario for all COMs, involving a formation in the cold, earliest phases of star formation and a following increasing desorption with the progressive heating of the evolving core.
Typical galaxies emit about one third of their energy in the infrared. The origin of this emission reprocessed starlight absorbed by interstellar dust grains and reradiated as thermal emission in the infrared. In particularly dusty galaxies, such as starburst galaxies, the fraction of energy emitted in the infrared can be as high as 90%. Dust emission is found to be an excellent tracer of the beginning and end stages of a stars life, where dust is being produced by post-main-sequence stars, subsequently added to the interstellar dust reservoir, and eventually being consumed by star and planet formation. This work reviews the current understanding of the size and properties of this interstellar dust reservoir, by using the Large Magellanic Cloud as an example, and what can be learned about the dust properties and star formation in galaxies from this dust reservoir, using SPICA, building on previous work performed with the Herschel and Spitzer Space Telescopes, as well as the Infrared Space Observatory.
We study whether polycyclic aromatic hydrocarbons (PAHs) can be a weighty source of small hydrocarbons in photo-dissociation regions (PDRs). We modeled the evolution of 20 specific PAH molecules in terms of dehydrogenation and destruction of the carbon skeleton under the physical conditions of two well-studied PDRs, the Orion Bar and the Horsehead nebula which represent prototypical examples of PDRs irradiated by high and low ultraviolet radiation field. PAHs are described as microcanonical systems. The acetylene molecule is considered as the main carbonaceous fragment of the PAH dissociation as it follows from laboratory experiments and theory. We estimated the rates of acetylene production in gas phase chemical reactions and compared them with the rates of the acetylene production through the PAH dissociation. It is found that the latter rates can be higher than the former rates in the Orion Bar at $A_{rm V}<1$ and also at $A_{rm V}>3.5$. In the Horsehead nebula, the chemical reactions provide more acetylene than the PAH dissociation. The produced acetylene participate in the reactions of the formation of small hydrocarbons (C$_2$H, C$_3$H, C$_3$H$^{+}$, C$_3$H$_2$, C$_4$H). Acetylene production via the PAH destruction may increase the abundances of small hydrocarbons produced in gas phase chemical reactions in the Orion Bar only at $A_{rm V}>3.5$. In the Horsehead nebula, the contribution of PAHs to the abundances of the small hydrocarbons is negligible. We conclude that the PAHs are not a major source of small hydrocarbons in both PDRs except some locations in the Orion Bar.
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