arXiv subjects

Ankan Das

Publications and source records attributed to Ankan Das.

52 records · Page 3Linked to original sources

arXiv2015

Deuterium enrichment of the interstellar grain mantle

We carry out Monte-Carlo simulation to study deuterium enrichment of interstellar grain mantles under various physical conditions. Based on the physical properties, various types of clouds are considered. We find that in diffuse cloud regions, very strong radiation fields persists and hardly a few layers of surface species are formed. In translucent cloud regions with a moderate radiation field, significant number of layers would be produced and surface coverage is mainly dominated by photo-dissociation products such as, C,CH_3,CH_2D,OH and OD. In the intermediate dense cloud regions (having number density of total hydrogen nuclei in all forms ~ 2 x 10^4 cm^-3), water and methanol along with their deuterated derivatives are efficiently formed. For much higher density regions (~ 10^6 cm^-3), water and methanol productions are suppressed but surface coverage of CO,CO_2,O_2,O_3 are dramatically increased. We find a very high degree of fractionation of water and methanol. Observational results support a high fractionation of methanol but surprisingly water fractionation is found to be low. This is in contradiction with our model results indicating alternative routes for de-fractionation of water. Effects of various types of energy barriers are also studied. Moreover, we allow grain mantles to interact with various charged particles (such as H^+, Fe^+,S^+ and C^+) to study the stopping power and projected range of these charged particles on various target ices.

astro-ph.GA↗

arXiv2015

Search for Interstellar Adenine

It is long debated if pre-biotic molecules are indeed present in the interstellar medium. Despite substantial works pointing to their existence, pre-biotic molecules are yet to be discovered with a complete confidence. In this paper, our main aim is to study the chemical evolution of interstellar adenine under various circumstances. We prepare a large gas-grain chemical network by considering various pathways for the formation of adenine. Majumdar et al. (2012) proposed that in the absence of adenine detection, one could try to trace two precursors of adenine, namely, HCCN and NH_2CN. Recently Merz et al. (2014), proposed another route for the formation of adenine in interstellar condition. They proposed two more precursor molecules. But it was not verified by any accurate gas-grain chemical model. Neither was it known if the production rate would be high or low. Our paper fills this important gap. We include this new pathways to find that the contribution through this pathways for the formation of Adenine is the most dominant one in the context of interstellar medium. We propose that observers may look for the two precursors (C_3NH and HNCNH) in the interstellar media which are equally important for predicting abundances of adenine. We perform quantum chemical calculations to find out spectral properties of adenine and its two new precursor molecules in infrared, ultraviolet and sub-millimeter region. Our present study would be useful for predicting abundance of adenine.

astro-ph.GA↗

arXiv2015

Monte Carlo simulation to investigate the formation of molecular hydrogen and its deuterated forms

$H_2$ is the most abundant interstellar species. Its deuterated forms ($HD$ and $D_2$) are also significantly abundant. Huge abundances of these molecules could be explained by considering the chemistry occurring on the interstellar dust. Because of its simplicity, Rate equation method is widely used to study the formation of grain-surface species. However, since recombination efficiency of formation of any surface species are heavily dependent on various physical and chemical parameters, Monte Carlo method would be best method suited to take care of randomness of the processes. We perform Monte Carlo simulation to study the formation of $H_2$, $HD$ and $D_2$ on interstellar ices. Adsorption energies of surface species are the key inputs for the formation of any species on interstellar dusts but binding energies of deuterated species are yet to known with certainty. A zero point energy correction exists between hydrogenated and deuterated species which should be considered while modeling the chemistry on the interstellar dusts. Following some earlier studies, we consider various sets of adsorption energies to study the formation of these species in diverse physical circumstances. As expected, noticeable difference in these two approaches (Rate equation method and Monte Carlo method) is observed for production of these simple molecules on interstellar ices. We introduce two factors, namely, $S_f$ and $β$ to explain these discrepancies: $S_f$ is a scaling factor, which could be used to correlate discrepancies between Rate equation and Monte Carlo methods. $β$ factor indicates the formation efficiency under various circumstances. Higher values of $β$ indicates a lower production efficiency. We found that $β$ increases with a decrease in rate of accretion from gas phase to grain phase.

astro-ph.GA↗

arXiv2015

Methyl Acetate and its singly deuterated isotopomers in the interstellar medium

Methyl acetate (CH_3COOCH_3) has been recently observed by IRAM 30 m radio telescope in Orion though the presence of its deuterated isotopomers is yet to be confirmed. We therefore study the properties of various forms of methyl acetate, namely, CH_3COOCH_3, CH_2DCOOCH_3 and CH_3COOCH_2D. Our simulation reveals that these species could be produced efficiently both in gas as well as in ice phases. Production of methyl acetate could follow radical-radical reaction between acetyl (CH_3CO) and methoxy (CH_3O) radicals. To predict abundances of CH_3COOCH_3 along with its two singly deuterated isotopomers and its two isomers (ethyl formate and hydroxyacetone), we prepare a gas-grain chemical network to study chemical evolution of these molecules. Since gas phase rate coefficients for methyl acetate and its related species were unknown, either we consider similar rate coefficients for similar types of reactions (by following existing data bases) or we carry out quantum chemical calculations to estimate the unknown rate coefficients. For the surface reactions, we use adsorption energies of reactants from some earlier studies. Moreover, we perform quantum chemical calculations to obtain spectral properties of methyl acetate in infrared and sub-millimeter regions. We prepare two catalog files for the rotational transitions of CH_2DCOOCH_3 and CH_3COOCH_2D in JPL format, which could be useful for their detection in regions of interstellar media where CH_3COOCH_3 has already been observed.

astro-ph.GA↗

arXiv2014

Spectroscopic characteristics of the cyanomethyl anion and its deuterated derivatives

It has long been suggested that CH2CN- might be a carrier of one of the many poorly characterized diffuse interstellar bands. In this paper, our aim is to study various forms of CH2CN in the interstellar medium. Aim of this paper is to predict spectroscopic characteristics of various forms of CH2CN and its deuterated derivatives. Moreover, we would like to model the interstellar chemistry for making predictions for the column densities of such species around dark cloud conditions. A detailed quantum chemical simulations to present the spectral properties of various forms of the CH2CN. MP2 theory along with the aug-CCPVTZ basis set is used to obtain different spectroscopic constants of CH2CN-, CHDCN- and CD2CN- in the gas phase which are essential to predict rotational spectra of these species. We performed quantum chemical calculation to find out energetically the most stable spin states for these species. We have computed IR and electronic absorption spectra for different forms of CH2CN. Moreover, we have also implemented a large gas-grain chemical network to predict the column densities of various forms of the cyanomethyl radical and its related species. In order to mimic physical conditions around a dense cloud region, the variation of the visual extinction parameters are considered with respect to the hydrogen number density of the simulated cloud. Our quantum chemical calculation reveals that the singlet spin state is the most stable form of cyanomethyl anion and its deuterated forms. For the confirmation of the detection of the cyanomethyl anion and its two deuterated forms, namely, CHDCN- and CD2CN-, we present the rotational spectral information of these species in the Appendix. Our chemical model predicts that the deuterated forms of cyanomethyl radicals (specially the anions) are also reasonably abundant around the dense region of the molecular cloud.

astro-ph.GA↗

arXiv2014

Formation of different isotopomers of chloronium in the interstellar medium

Main focus of this paper is to explore the possibility of findings two deuterated isotopomers of H2Cl+ (Chloronium) in and around the Interstellar Medium (ISM). Presence of Chloronium ion has recently been confirmed by Herschel Space Observatory's Heterodyne Instrument for the Far-Infrared (Neufeld et al., 2012). It observed para-chloronium towards six sources in the Galaxy. Existence of its deuterated isotopomers (HDCl+ & D2Cl+) are till date not discussed in the literature. We find that these deuterated gas phase ions could be destroyed by various ion-molecular reactions, dissociative recombination (DR) and by cosmic rays (CR). We compute all the Ion-molecular (polar) reaction rates by using the parameterized trajectory theory and the Ion-molecular (non-polar) reaction rates by using the Langevin theory. For DR and CR induced reactions, we adopt two well behaved rate formulas. We also include these rate coefficients into our large gas-grain chemical network to study the chemical evolution of these species around the outer edge of the cold dense cloud. In order to study spectral properties of chloronium ion and its two deuterated isotopomers, we have carried out quantum chemical simulations. We calculated ground state properties of these species by employing second order Moller-Plesset perturbation theory (MP2) along with quadruple-zeta correlation consistent (aug-cc-pVQZ) basis set. Infrared and electronic absorption spectra of these species are calculated by using the same level of theory. MP2/aug-cc-pVQZ level of theory is used to report the different spectroscopic constants of these gas phase species. These spectroscopic constants are essential to predict rotational transitions of these species. Our predicted column densities of D2Cl^+, HDCl^+ along with the spectral information may enable their future identification around outer edges of cold dark clouds.

astro-ph.SR↗

arXiv2013

Formation of Cyanoformaldehyde in the interstellar space

Cyanoformaldehyde (HCOCN) molecule has recently been suspected towards the Sagittarius B2(N) by the Green Bank telescope, though a confirmation of this observation has not yet been made. In and around a star forming region, this molecule could be formed by the exothermic reaction between two abundant interstellar species, H2CO and CN. Till date, the reaction rate coefficient for the formation of this molecule is unknown. Educated guesses were used to explain the abundance of this molecule by chemical modeling. In this paper, we carried out quantum chemical calculations to find out empirical rate coefficients for the formation of HCOCN and different chemical properties during the formation of HCOCN molecules. Though HCOCN is stable against unimolecular decomposition, this gas phase molecule could be destroyed by many other means, like: ion-molecular reactions or by the effect of cosmic rays. Ion-molecular reaction rates are computed by using the capture theories. We have also included the obtained rate coefficients into our large gas-grain chemical network to study the chemical evolution of these species in various interstellar conditions. Formation of one of the isotopologue(DCOCN) of HCOCN is also studied. Our study predicts the possibility of finding HCOCN and DCOCN in the ice phase with a reasonably high abundance. In order to detect HCOCN or DCOCN in various interstellar environments, it is necessary to know the spectroscopic properties of these molecules. To this effect, we carried out quantum chemical calculations to find out different spectral parameters of HCOCN for the transition in electronic, infrared and rotational modes. We clearly show how the isotopic substitution (DCOCN) plays a part in the vibrational progressions of HCOCN.

astro-ph.GA↗

arXiv2013

Chemical evolution during the process of proto-star formation by considering a two dimensional hydrodynamic model

Chemical composition of a molecular cloud is highly sensitive to the physical properties of the cloud. In order to obtain the chemical composition around a star forming region, we carry out a two dimensional hydrodynamical simulation of the collapsing phase of a proto-star. A total variation diminishing scheme (TVD) is used to solve the set of equations governing hydrodynamics. This hydrodynamic code is capable of mimicking evolution of the physical properties during the formation of a proto-star. We couple our reasonably large gas-grain chemical network to study the chemical evolution during the collapsing phase of a proto-star. To have a realistic estimate of the abundances of bio-molecules in the interstellar medium, we include the recently calculated rate coefficients for the formation of several interstellar bio-molecules into our gas phase network. Chemical evolution is studied in detail by keeping grain at the constant temperature throughout the simulation as well as by using the temperature variation obtained from the hydrodynamical model. By considering a large gas-grain network with the sophisticated hydrodynamic model more realistic abundances are predicted. We find that the chemical composition are highly sensitive to the dynamic behavior of the collapsing cloud, specifically on the density and temperature distribution.

astro-ph.GA↗

arXiv2012

Study of the chemical evolution and spectral signatures of some interstellar precursor molecules of adenine, glycine alanine

We carry out a quantum chemical calculation to obtain the infrared and electronic absorption spectra of several complex molecules of the interstellar medium (ISM). These molecules are the precursors of adenine, glycine & alanine. They could be produced in the gas phase as well as in the ice phase. We carried out a hydro-chemical simulation to predict the abundances of these species in the gas as well as in the ice phase. Gas and grains are assumed to be interacting through the accretion of various species from the gas phase on to the grain surface and desorption (thermal evaporation and photo-evaporation) from the grain surface to the gas phase. Depending on the physical properties of the cloud, the calculated abundances varies. The influence of ice on vibrational frequencies of different pre-biotic molecules was obtained using Polarizable Continuum Model (PCM) model with the integral equation formalism variant (IEFPCM) as default SCRF method with a dielectric constant of 78.5. Time dependent density functional theory (TDDFT) is used to study the electronic absorption spectrum of complex molecules which are biologically important such as, formamide and precursors of adenine, alanine and glycine. We notice a significant difference between the spectra of the gas and ice phase (water ice). The ice could be mixed instead of simple water ice. We have varied the ice composition to find out the effects of solvent on the spectrum. We expect that our study could set the guidelines for observing the precursor of some bio-molecules in the interstellar space.

astro-ph.CO↗

arXiv2012

Hydro-chemical study of the evolution of interstellar pre-biotic molecules during the collapse of molecular clouds

One of the stumbling blocks for studying the evolution of interstellar molecules is the lack of adequate knowledge of the rate co-efficients of various reactions which take place in the Interstellar medium and molecular clouds. Some of the theoretical models of rate coefficients do exist in the literature for computing abundances of the complex pre-biotic molecules. So far these have been used to study the abundances of these molecules in space. However, in order to obtain more accurate final compositions in these media, we find out the rate coefficients for the formation of some of the most important interstellar pre-biotic molecules by using quantum chemical theory. We use these rates inside our hydro-chemical model to find out the chemical evolution and the final abundances of the pre-biotic species during the collapsing phase of a proto-star. We find that a significant amount of various pre-biotic molecules could be produced during the collapsing phase of a proto-star. We study extensively the formation these molecules via successive neutral-neutral and radical-radical/radical-molecular reactions. We present the time evolution of the chemical species with an emphasis on how the production of these molecules varies with the depth of a cloud. We compare the formation of adenine in the interstellar space using our rate-coefficients and using those obtained from the existing theoretical models. Formation routes of the pre-biotic molecules are found to be highly dependent on the abundances of the reactive species and the rate coefficients involved in the reactions. Presence of grains strongly affect the abundances of the gas phase species. We also carry out a comparative study between different pathways available for the synthesis of adenine, alanine, glycine and other molecules considered in our network.

astro-ph.CO↗

arXiv2011

Composition and evolution of Interstellar Grain mantle under the effects of photo-dissociation

We study the chemical evolution of interstellar grain mantle by varying the physical parameters of the interstellar medium (ISM). To mimic the exact interstellar condition, gas grain interactions via accretion from the gas phase and desorption (thermal evaporation and photo-evaporation) from the grain surface are considered. We find that the chemical composition of the interstellar grain mantle is highly dependent on the physical parameters associated with a molecular cloud. Interstellar photons are seen to play an important role towards the growth and the structure of the interstellar grain mantle. We consider the effects of interstellar photons (photo-dissociation and photo-evaporation) in our simulation under various interstellar conditions. We notice that the effects of interstellar photons dominate around the region of lower visual extinction. These photons contribute significantly in the formation of the grain mantle. Energy of the incoming photon is attenuated by the absorption and scattering by the interstellar dust. Top most layers are mainly assumed to be affected by the incoming radiation. We have studied the effects of photo-dissociation by varying the number of layers which could be affected by it. Model calculations are carried out for the static (extinction parameter is changing with the density of the cloud) as well as the time dependent case (i.e., extinction parameter and number density of the cloud both are changing with time) and the results are discussed in details. Different routes to the formation of water molecules are studied and it is noticed that around the dense region, production of water molecules via O$_3$ and H$_2$O$_2$ contributes significantly. At the end, various observational evidences for the condensed phase species are summarized with their physical conditions and are compared with our simulation results.

astro-ph.SR↗

arXiv2010

Effects of Initial Condition and Cloud Density on the Composition of the Grain Mantle

Evolution of grain mantles in various interstellar environment is studied. We concentrate mainly on water, methanol, carbon di-oxide, which constitute nearly 90% of the grain mantle. We investigate how the production rates of these molecules depend on the relative gas phase abundances of oxygen and carbon monoxide and constrain the relevant parameter space which reproduces these molecules closed to the observed abundances. Allowing to accrete only H, O and CO on the grains and using the Monte-Carlo method we follow the chemical processes for a few million years. We allow formation of multi-layers on the grains and incorporate the freeze-out effects of accreting O and CO. We find that the formation of these molecules depends on the initial conditions as well as the average cloud density. Specifically, when the number density of accreting O is less than 3 times more than that of CO, methanol is always over-produced. Using available reaction pathways it appears to be difficult to match the exact observed abundances of all the three molecules simultaneously. Only in a narrow region of parameter space all these three molecules are produced within the observed limit. In addition to this, we found that the incorporation of the freeze-outs of O and CO leads to almost steady state on the grain surface. The mantle thickness grows anywhere between 60 to 500 layers in a period of two million years. In addition, we consider a case where the gas number density changes with time due to gradual collapse of the molecular cloud and present the evolution of composition of different species as a function of radius of the collapsing cloud.

astro-ph.SR↗

arXiv2008

Formation of water and methanol in star forming molecular clouds

We study the formation of water and methanol in the dense cloud conditions to find the dependence of its production rate on the binding energies, reaction mechanisms, temperatures, and grain site number. We wish to find the effective grain surface area available for chemical reaction and the effective recombination timescales as functions of grain and gas parameters. We used a Monte Carlo simulation to follow the chemical processes occurring on the grain surface. We find that the formation rate of various molecules is strongly dependent on the binding energies. When the binding energies are high, it is very difficult to produce significant amounts of the molecular species. Instead, the grain is found to be full of atomic species. The production rates are found to depend on the number density in the gas phase. We show that the concept of the effective grain surface area, which we introduced in our earlier work, plays a significant role in grain chemistry. We compute the abundance of water and methanol and show that the results strongly depend on the density and composition in the gas phase, as well as various grain parameters. In the rate equation, it is generally assumed that the recombination efficiencies are independent of the grain parameters, and the surface coverage. Presently, our computed parameter $α$ for each product is found to depend on the accretion rate, the grain parameters and the surface coverage of the grain. We compare our results obtained from the rate equation and the one from the effective rate equation, which includes $α$. At the end we compare our results with the observed abundances.

astro-ph↗

arXiv2008

Recombination Efficiency of Molecular Hydrogen on Interstellar Grains-II A Numerical Study

A knowledge of the recombination time on the grain surfaces has been a major obstacle in deciding the production rate of molecular hydrogen and other molecules in the interstellar medium. We present a numerical study to compute this time for molecular hydrogen for various cloud and grain parameters. We also find the time dependence, particularly when a grain is freshly injected into the system. Apart from the fact that the recombination times seem to be functions of the grain parameters such as the activation barrier energy, temperature etc, our result also shows the dependence on the number of sites in the grain $S$ and the effective accretion rate per site $a_s$ of atomic hydrogen. Simply put, the average time that a pair of atomic hydrogens will take to produce one molecular hydrogen depends on how heavily the grain is already populated by atomic and molecular hydrogens and how fast the hopping and desorption times are. We show that if we write the average recombination time as $T_r \sim S^α/A_H$, where, $A_H$ is the hopping rate, then $α$ could be much greater than 1 for all astrophysically relevant accretion rates. Thus the average formation rate of $H_2$ is also dependent on the grain parameters, temperature and the accretion rate. We believe that our result will affect the overall rate of the formation of complex molecules such as methanol which require successive hydrogenation on the grain surfaces in the interstellar medium.

astro-ph↗

arXiv2008

Time evolution of simple molecules during proto-star collapse

We study the formation and evolution of several molecules in a collapsing interstellar cloud using a reasonably large reaction network containing more then four hundred atomic and molecular species. We employ a time dependent, spherically symmetric, hydrodynamics code to follow the hydrodynamic and chemical evolution of the collapsing cloud. The flow is assumed to be self-gravitating. We use two models to study the hydrodynamic evolution: in the first model, we inject matter into an initially low density region and in the second model, we start with a constant density cloud and let it collapse due to self-gravity. We study the evolution of the central core for both the cases. We include the grain chemistry to compute the formation of molecular hydrogen and carried out the effect of gas and grain chemistry at each time step. We follow the collapse for more than $10^{14}$s (about 3 million years) and present the time evolution of the globally averaged abundances of various simple but biologically important molecules, such as glycine, alanine etc. We compare our results with those obtained from observations found that for lighter molecules the agreement is generally very good. For complex molecules we tend to under predict the abundances. This indicates that other pathways could be present to form these molecules or more accurate reaction rates were needed. Keywords: hydrodynamics; star formation; ISM; chemical evolution

astro-ph↗

arXiv2008

Effective grain surface area in the formation of molecular hydrogen in interstellar clouds

In the interstellar clouds, molecular hydrogens are formed from atomic hydrogen on grain surfaces. An atomic hydrogen hops around till it finds another one with which it combines. This necessarily implies that the average recombination time, or equivalently, the effective grain surface area depends on the relative numbers of atomic hydrogen influx rate and the number of sites on the grain. Our aim is to discover this dependency. We perform a numerical simulation to study the recombination of hydrogen on grain surfaces in a variety of cloud conditions. We use a square lattice (with a periodic boundary condition) of various sizes on two types of grains, namely, amorphous carbon and olivine. We find that the steady state results of our simulation match very well with those obtained from a simpler analytical consideration provided the `effective' grain surface area is written as $\sim S^α$, where, $S$ is the actual physical grain area and $α$ is a function of the flux of atomic hydrogen which is determined from our simulation. We carry out the simulation for various astrophysically relevant accretion rates. For high accretion rates, small grains tend to become partly saturated with $H$ and $H_2$ and the subsequent accretion will be partly inhibited. For very low accretion rates, the number of sites to be swept before a molecular hydrogen can form is too large compared to the actual number of sites on the grain, implying that $α$ is greater than unity.

astro-ph↗