The Role of Ultraviolet Photons in Circumstellar Astrochemistry

Stars with masses between 1 and 8 solar masses(M⊙)lose large amounts of material in the form of gas and dust in the late stages of stellar evolution,during their Asymptotic Giant Branch(AGB)phase.Such stars supply up to 35%of the dust in the interstellar medium and thus contribute to the material out of which our solar system formed.In addition,the circumstellar envelopes of these stars are sites of complex organic chemistry with over 80 molecules detected in them.We show that internal ultraviolet photons,either emitted by the star itself or from a close-in,orbiting companion,can significantly alter the chemistry that occurs in the envelopes particularly if the envelope is clumpy in nature.At least for the cases explored here,we find that in the presence of a stellar companion,such as a white dwarf star,the high flux of UV photons destroys H2O in the inner regions of carbon-rich AGB stars to levels below those observed and produces species such as C^+deep in the envelope in contrast to the expectations of traditional descriptions of circumstellar chemistry.

FAST Observations of Four Comets to Search for the Molecular Line Emissions between 1.0 and 1.5 GHz Frequencies

We used the Five-hundred-meter Aperture Spherical radio Telescope(FAST)to search for the molecular emissions in the L-band between 1.0 and 1.5 GHz toward four comets,C/2020 F3(NEOWISE),C/2020 R4(ATLAS),C/2021 A1(Leonard),and 67P/Churyumov-Gerasimenko during or after their perihelion passages.Thousands of molecular transition lines fall in this low-frequency range,many attributed to complex organic or prebiotic molecules.We conducted a blind search for the possible molecular lines in this frequency range in those comets and could not identify clear signals of molecular emissions in the data.Although several molecules have been detected at high frequencies of greater than100 GHz in comets,our results confirm that it is challenging to detect molecular transitions in the L-band frequency ranges.The non-detection of L-band molecular lines in the cometary environment could rule out the possibility of unusually strong lines,which could be caused by the masers or non-LTE effects.Although the line strengths are predicted to be weak,for FAST,using the ultra-wide bandwidth receiver and improving the radio frequency interference environments would enhance the detectability of those molecular transitions at low frequencies in the future.

Study of Complex Nitrogen and Oxygen-bearing Molecules toward the High-mass Protostar IRAS 18089–1732

The observation of oxygen(O)-and nitrogen(N)-bearing molecules gives an idea about the complex prebiotic chemistry in the interstellar medium.Recent millimeter and submillimeter wavelength observations have shown the presence of complex O-and N-bearing molecules in the star formation regions.So,the investigation of those molecules is crucial to understanding the chemical complexity in the star-forming regions.In this article,we present the identification of the rotational emission lines of N-bearing molecules ethyl cyanide(C_(2)H_(5)CN)and cyanoacetylene(HC_(3)N),and O-bearing molecule methyl formate(CH_(3)OCHO)toward high-mass protostar IRAS18089–1732 using the Atacama Compact Array.We also detected the emission lines of both the N-and O-bearing molecule formamide(NH_(2)CHO)in the envelope of IRAS 18089–1732.We have detected the v=0 and 1 state rotational emission lines of CH_(3)OCHO.We also detected the two vibrationally excited states of HC_(3)N(v7=1 and v7=2).The estimated fractional abundances of C_(2)H_(5)CN,HC_(3)N(v7=1),HC_(3)N(v7=2),and NH_(2)CHO toward IRAS 18089–1732 are(1.40±0.5)×10^(-10),(7.5±0.7)×10^(-11),(3.1±0.4)×10^(-11),and(6.25±0.82)×10^(-11)respectively.Similarly,the estimated fractional abundances of CH_(3)OCHO(v=0)and CH_(3)OCHO(v=1)are(1.90±0.9)×10^(-9)and(8.90±0.8)×10^(-10),respectively.We also created the integrated emission maps of the detected molecules,and the observed molecules may have originated from the extended envelope of the protostar.We show that C_(2)H_(5)CNand HC_(3)N are most probably formed via the subsequential hydrogenation of the CH_(2)CHCNand the reaction between C_(2)H_(2)and CN on the grain surface of IRAS 18089–1732.We found that NH_(2)CHO is probably produced due to the reaction between NH_(2)and H_(2)CO in the gas phase.Similarly,CH_(3)OCHO is possibly created via the reaction between radical CH_(3)O and radical HCO on the grain surface of IRAS 18089–1732.

Understanding the Impact of H_(2) Diffusion Energy on the Formation Efficiency of H_(2) on the Interstellar Dust Grain Surface

We use microscopic Monte Carlo simulation techniques to investigate the impact of H_(2)diffusion energy on the recombination efficiency of H_(2)on interstellar dust grain surfaces under diffuse and translucent cloud conditions.We constructed five models representing different possible conditions encountered by adsorbed H and H_(2)on interstellar dust grains.We implemented adsorption sites with multiple binding energies for surface species;the Encounter-Desorption mechanism was also included.The study focused on silicate surfaces in diffuse clouds and water ice surfaces in translucent clouds.The results show that the recombination efficiency of H_(2)on dust surfaces decreases as H_(2)diffusion energy increases.An interesting finding of this work is that considering different binding sites for H and H_(2)gives rise to multiple steady phases,during which the recombination efficiency remains constant with a change in H_(2)diffusion energy.

Gas-Grain Modeling of Interstellar O2

Molecular oxygen(O2)is essential to human beings on the earth.Although elemental oxygen is rather abundant,O2 is rare in the interstellar medium.It was only detected in two galactic and one extra-galactic region.The inconsistency between observations and theoretical studies is a big challenge for astrochemical models.Here we report a two-phase modeling research of molecular oxygen,using the Nautilus gas-grain code.We apply the isothermal cold dense models in the interstellar medium with two typical sets of initial elemental abundances,as well as the warm-up models with various physical conditions.Under cold dense conditions,we nd that the timescales for gas-phase CO,O2 and H2O to reach peak values are dependent on the hydrogen density and are shortened when hydrogen density increases.In warm-up models,O2 abundances are in good agreement with observations at temperatures rising after 10^5 yr.In both isothermal and warm-up models,the steady-state O2 fractional abundance is independent of the hydrogen density,as long as the temperature is high enough(>30 K),at which O2 is prevented from signi cant depleting onto grain surface.In addition,low density is preferable for the formation of O2,whether molecular oxygen is under cold conditions or in warm regions.

Quantum chemical analysis for the formation of glycine in the interstellar medium

Glycine （C2H5NO2） was the first amino acid to be detected in space by the stardust space probe in Comet Wild2, and is used by living organisms to make proteins. We discuss three different reaction paths for the formation of glycine in interstellar space from some simpler molecules detected in the interstellar medium. The possibility of the formation of glycine in interstellar space is considered by radicalradical and radical-molecule interaction schemes using quantum chemical calculations with density functional theory at the B3LYP/6-31G （d,p） level. In the chemical pathways we discuss, a few reactions are found to be totally exothermic and barrierless while others are endothermic with a very small reaction barrier, thus giving rise to a high probability of forming glycine in interstellar space.

Volatile Depletion in Planet-Forming Disks

Newly born stars are surrounded by gas and dust with a attened axisymmetric distribution termed protoplanetary disk,in which planets are formed.Observations of these objects are necessary for understanding the formation and early evolution of stars and planets,and for revealing the composition of the raw material from which planets are made.Numerical models can extract important parameters from the observational data,including the gas and dust mass of the disk.These parameters are used as input for further modeling,e.g.,to calculate the chemical composition of the disk.A consistent thermochemical model should be able to reproduce the abundances of di erent species in the disk.However,this good wish has been challenged for many disks:models over-predict the emission line intensity of some species;namely,they are depleted(with respect to expectations from canonical models).In this review we show how this disparity indicates that dust evolution has signi cant e ects on gas chemistry,and may indicate the earliest stages of planet formation.

Methanol formation chemistry with revised reactions scheme

The aim of the presented work is to analyze the impact of experimentally evaluated reactions of hydrogen abstraction on surfaces of interstellar grains on the chemical evolution of methanol and its precursors on grains and in the gas phase under conditions of a cold dark cloud and during the collapse of a translucent cloud into a dark cloud. Analysis of simulation results shows that those reactions are highly efficient destruction channels for HCO and H2CO on grain surfaces, and significantly impact the abundances of almost all molecules participating in the formation of CH3OH. Next, in models with those reactions, maximum abundances of methanol in gas and on grain surfaces decrease by more than 2–3 orders of magnitude in comparison to models without surface abstraction reactions of hydrogen. Finally, we study the impact of binding energies of CH2OH and CH3O radicals on methanol chemistry.

GGCHEMPY: A Pure Python-based Gas-grain Chemical Code for Efficient Simulation of Interstellar Chemistry

In this paper,we present a new gas-grain chemical code for interstellar clouds written in pure Python(GGCHEMPY(GGCHEMPY is available on https://github.com/JixingGE/GGCHEMPY)).By combining with the high-performance Python compiler Numba,GGCHEMPY is as efficient as the Fortran-based version.With the Python features,flexible computational workflows and extensions become possible.As a showcase,GGCHEMPY is applied to study the general effects of three-dimensional projection on molecular distributions using a two-core system which can be easily extended for more complex cases.By comparing the molecular distribution differences between two overlapping cores and two merging cores,we summarized the typical chemical differences such as N2 H+,HC3 N,C2 S,H2 CO,HCN and C2 H,which can be used to interpret 3 D structures in molecular clouds.

Laboratory study of the formation of fullerene(from smaller to larger, C44 to C70)/anthracene cluster cations in the gas phase

The formation and evolution mechanism of fullerenes in the planetary nebula or in the interstellar medium are still not understood.Here,we present the study on the cluster formation and the relative reactivity of fullerene cations(from smaller to larger,C44 to C70) with anthracene molecule(C14H10).The experiment is performed in an apparatus that combines a quadrupole ion trap with a time-of-flight mass spectrometer.By using a 355 nm laser beam to irradiate the trapped fullerenes cations(C60+or C70+),smaller fullerene cations C(60-2 n)+, n=1-8 or C(70-2 m)+,m=1-11 are generated,respectively.Then reacting with anthracene molecules,series of fullerene/anthracene cluster cations are newly formed(e.g.,(C14H10)C(60-2 n)+,n=1-8 and(C14H10)C(70-2 m)+,m=1-11),and slight difference of the reactivity within the smaller fullerene cations are observed.Nevertheless,smaller fullerenes show obviously higher reactivity when comparing to fullerene C60+ and C70+.A successive loss of C2 fragments mechanism is suggested to account for the formation of smaller fullerene cations,which then undergo addition reaction with anthracene molecules to form the fullerene-anthracene cluster cations.It is found that the higher laser energy and longer irradiation time are key factors that affect the formation of smaller fullerene cations.This may indicate that in the strong radiation field environment(such as photon-dominated regions) in space,fullerenes are expected to follow the top-down evolution route,and then form small grain dust(e.g.,clusters) through collision reaction with co-existing molecules,here,smaller PAHs.

The Modeling of Grain Surface Chemistry

Astrochemistry has made great progress in recent years.Especially the grain surface chemistry played important roles in the explanation of the formation of the interstellar molecules.In this review,we will discuss the progress,including the di erent numerical methods to simulate the ice mantles in the astrochemical models.We will also introduce the laboratory astrochemical experimental results,and their contributions to the grain surface chemistry in the review.

Theoretical approach to study the formation of C2H4O2 isomers in interstellar medium through reaction between interstellar formaldehyde molecules

The three isomers of C2H4O2,viz.,glycolaldehyde(HCOCH2 OH),acetic acid(CH3 COOH)and methyl formate(HCOOCH3),have been detected in copious amounts in the interstellar medium(ISM).The possibility for formation of these molecules through interstellar formaldehyde(HCHO)has been explored by using the quantum chemical approach described by density functional theory(DFT)and second order Moller-Plesset perturbation(MP2)theory with a 6–311 G(d,p)basis set in the gas phase as well as in icy grains.The associated molecule-molecule interactions have been discussed to study the formation of isomers of C2H4O2 in ISM.The reactions of two formaldehyde molecules exhibit a considerable potential barrier but due to quantum tunneling,these reactions could be possible in ISM.The chemical pathway is exothermic,which gives rise to a high probability for the formation of all three isomers,viz.glycolaldehyde,methyl formate and acetic acid,in interstellar space.Anharmonic rotational vibration,centrifugal distortion constants and coupling constants are also calculated and results suggest that the vibrations are harmonic in nature.

A new data structure for accelerating kinetic Monte Carlo method

The kinetic Monte Carlo simulation is a rigorous numerical approach to study the chemistry on dust grains in cold dense interstellar clouds. By tracking every single reaction in chemical networks step by step, this approach produces more precise results than other approaches but takes too much computing time. Here we present a method of a new data structure, which is applicable to any physical conditions and chemical networks, to save computing time for the Monte Carlo algorithm. Using the improved structure,the calculating time is reduced by 80 percent compared with the linear structure when applied to the osu-2008 chemical network at 10K. We investigate the effect of the encounter desorption in cold cores using the kinetic Monte Carlo model with an accelerating data structure. We found that the encounter desorption remarkably decreases the abundance of grain-surface H2 but slightly influences the abundances of other species on the grain.

Chempl: a playable package for modeling interstellar chemistry

Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules,and for extracting physical information from spectroscopic observations of interstellar clouds.The modeling usually involves the handling of a chemical reaction network and solution of a set of coupled nonlinear ordinary differential equations,which is traditionally done using code written in compiled languages such as Fortran or C/C++.While being computationally efficient,there is room for improvement in the ease of use and interactivity for such an approach.In this work we present a new public code named CHEMPL,which emphasizes interactivity in a modern Python environment,while remaining computationally efficient.Common reaction mechanisms and a three-phase formulation of gasgrain chemistry are implemented by default.It is straightforward to run 0 D models with CHEMPL,and only a small amount of additional code is needed to construct 1 D or higher-dimensional chemical models.We demonstrate its usage with a few astrochemically relevant examples.

Estimation of lunar FeO abundance based on imaging by LRO Diviner

Understanding the abundance and distribution characteristics of FeO on the surface of the Moon is important for investigating its evolution. The current high resolution maps of the global FeO abundance are mostly produced with visible and near infrared reflectance spectra. The Christiansen Feature （CF） in mid-infrared has strong sensitivity to lunar minerals and correlates to major elements composing minerals. This paper investigates the possibility of mapping global FeO abundance using the CF values from the Diviner Lunar Radiometer Experiment aboard the Lunar Reconnaissance Orbiter （LRO） mission. A high correlation between the CF values and FeO abundances from the Apollo samples was found. Based on this high correlation, a new global map （±60°） of FeO was produced using the CF map. The results show that the global FeO average is 8.2 wt.%, the highland average is 4.7 wt.%, the global modal abundance is 5.4 wt.% and the lunar mare mode is 15.7 wt.%. These results are close to those derived from data provided by Clementine, the Lunar Prospector Gamma Ray Spectrometer （LP-GRS） and the Chang＇e-1 Interference Imaging Spectrometer （IIM）, demonstrating the feasibility of estimating FeO abundance based on the Diviner CF data. The near global FeO abundance map shows an enrichment of lunar major elements.

Millimeter observations of organic molecules toward high-mass star formation region G34.26+0.15

To investigate the chemical origination of organic molecules CH3OH, CH3OCH3, C2H5OH, CH3OCH, CH3CN, C2HaCN and C2H5CN in the hot core associated with high-mass star formation re- gion G34.26＋0.15, Submillimeter Array observations were made with its 230 GHz receiver. The molecular gas distribution has shown that the oxygen- and nitrogen-containing molecules peak at different positions. Comparing the spatial distributions with rotational temperatures and fractional abundances of the observed molecules, we discuss the possible chemical origination of these organic molecules.