The formation of molecules in the interstellar medium is significantly driven by grain chemistry, ranging from simple (e.g. H2) to relatively complex (e.g. CH3OH) products. The movement of atoms and molecules on amorphous ice surfaces is not well constrained, and this is a quintessential component of surface chemistry. We show that ice structure created by utilizing an off-lattice Monte Carlo kinetics model is highly dependent on deposition parameters (i.e. angle, rate, and temperature). The model, thus far, successfully predicts the densities of deposition rate- and temperature-dependent laboratory experiments. The simulations indicate, when angle and deposition rate increase, the density decreases. On the other hand, temperature has the opposite effect and will increase the density. We can make ices with desired densities and monitor how molecules, like CO, percolate through H2O ice pores. The strength of this model lies in the ability to replicate TPD-like experiments by monitoring molecules diffusing on and desorbing from user-defined surfaces.

In 2005 we suggested a relation between the optimal locus of gas giant planet formation, prior to migration, and the metallicity of the host star, based on the core accretion model, and radial profiles of dust surface density and gas temperature. At that time, less than 200 extrasolar planets were known, limiting the scope of our analysis. Here, we take into account the expanded statistics allowed by new discoveries, in order to check the validity of some premises. We compare predictions with the present available data and results for different stellar mass ranges. We find that the zero age planetary orbit (ZAPO) hypothesis continues to hold after a two order of magnitude increase in discovered planets, as well as the prediction that planets around metal poor stars would have shorter orbits.

The youngest low-mass protostars are known to be chemically rich, accreting matter most vigorously, and producing the most powerful outflows. Molecules are unique tracers of these phenomena. We use ALMA to study several outflow sources in the Serpens Main region. The most luminous source, Ser-SMM1, shows the richest chemical composition, but some complex molecules are also present in S68N. No emission from complex organics is detected toward Ser-emb 8N, which is the least luminous in the sample. We discuss whether these differences reflect an evolutionary effect or whether they are due to different physical structures. We also analyze the outflow structure from these young protostars by comparing emission of CO and SiO. EHV molecular jets originating from SMM1-a,b and Ser-emb 8N contrast with no such activity from S68N, which on the other hand presents a complex outflow structure.

CN emission lines are among the brightest, and have been observed in the last 20 years with single dish observations. With modern interferometers, we are now able to spatially resolve CN emission, which often shows ring-like structures. We investigate whether such structures trace the morphology of the disks, or if they have a chemical origin. By using the thermochemical code DALI, we conclude that CN formation is triggered by the existence of vibrationally excited H2*, produced by FUV pumping of H2. Herbig stars therefore generally have larger rings and higher CN fluxes than TTauri. Disks with higher masses and flaring also show stronger CN emission and larger rings. CN observations could in the future provide important constraints on some important disk physical parameters. The results of the models are well consistent with the spatially resolved CN observations to-date available.

Nitrogen, one of the most abundant elements in the Universe is a fundamental element of molecules which are crucial for life. We present here the modelling of the emission of two of the simplest nitrogen-bearing molecules, CN and NO, with a non-LTE radiative transfer code in IRAS16293-2422, a class 0 low-mass protostar. In this model, we assumed IRAS16293-2422 is formed by 2 compact, hot and dense sources embedded in a three layers of envelope.

We present preliminary results of the high resolution (0.10″ × 0.15″) observations of the high mass star forming region S255IR with ALMA in several spectral windows from ∼335 GHz to ∼350 GHz. The main target lines were C34S(7–6), CH3CN(19K − 18K), CO(3–2) and SiO(8–7), however many other lines of various molecules have been detected, too. We present sample spectra and maps, discuss briefly the source structure and kinematics. A new, never predicted methanol maser line has been discovered.

During the first few ~Myr of a young stars life, it is encircled by a disk made up of molecular gas, dust, and ice – the building blocks for future planetary systems. How/when these disks form planets and what sets the planets initial compositions remain key outstanding questions in disk science. In recent years, major leaps in sensitivity and spatial resolution afforded by the Atacama Large Millimeter/Submillimeter Array (ALMA) have revolutionized our understanding of protoplanetary disks chemical composition and physical properties, revealing in some cases complex radial, vertical, and azimuthal structure in the dust and gas. In this contribution, I review recent observational results and new theoretical puzzles, and how these fit into a newly emerging picture of the disk environment.

Gas chemistry is typically characterized comparing integrated intensities of different molecular species. With the advent of ALMA, chemistry is now resolved not only in space but also in velocity. When observed at high spectral resolution, most of the clouds, filaments, and cores in the solar neighbourhood show a complex internal structure with multiple velocity components. This intrinsic complexity should be disentangled in order to correctly interpret their chemical properties. We present the first results of the FIVE+ analysis technique combining both state-of-the-art structure reconstruction (2D), kinematic decomposition (+1D), and chemical analysis (+1D) in large molecular datasets.

The search for complex organic molecules (COMs) in the ISM has revealed chemical species of ever greater complexity. This search relies heavily on the progress made in the laboratory to characterize the rotational spectra of these molecules. Observationally, the advent of ALMA with its high angular resolution and sensitivity has allowed to reduce the spectral confusion and detect low-abundance molecules that could not be probed before. We present results of the EMoCA survey conducted with ALMA toward the star-forming region Sgr B2(N). This spectral line survey aims at deciphering the molecular content of Sgr B2(N) in order to test the predictions of astrochemical models and gain insight into the chemical processes at work in the ISM. We report on the tentative detection of N-methylformamide, on deuterated COMs, and on the detection of a branched alkyl molecule. Prospects for probing molecular complexity in the ISM even further are discussed at the end.

Isocyanic acid (HNCO) is a simple molecule containing the four main atoms essential for life and can be considered as a prebiotic molecule. To model the HNCO emission in the IRAS16293-2422 class 0 low-mass protostar, we used a new set of HNCO collisional coefficients with ortho-H2 and para-H2, computed from a set of rotational excitation quenching rates between HNCO and H2 based on a novel potential energy surface for the rigid molecules interactions. We present here the HNCO Potential Energy Surface used to compute this new set of collisional coefficients and the result of the IRAS16293-2422 HNCO spectrum modelling using them.

A key parameter governing the secular evolution of protoplanetary disks is their outer radius. In this paper, the feedback of realistic dust grain size distributions onto the gas emission is investigated. Models predict that the difference of dust and gas extents as traced by CO is primarily caused by differences in the optical depth of lines vs continuum. The main effect of radial drift is the sharp decrease in the intensity profile at the outer edge. The gas radial extent can easily range within a factor of 2 for models with different turbulence. A combination of grain growth and vertical settling leads to thermal de-coupling between gas and dust at intermediate scale-heights. A proper treatment of the gas thermal structure within dust gaps will be fundamental to disentangle surface density gaps from gas temperature gaps.

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry. Astrochemical models have developed over the decades to understand the molecular processes in the interstellar medium, taking into account grain surface chemistry. However, essential input information for gas-grain models, such as binding energies of molecules to the surface, have been derived experimentally only for a handful of species, leaving hundreds of species with highly uncertain estimates. Moreover, some fundamental processes are not well enough constrained to implement these into the models.

The proceedings gives three examples how computational chemistry techniques can help answer fundamental questions regarding grain surface chemistry.

Results are presented from our ongoing studies of Titan using ALMA during the period 2012-2015, including a confirmation of the previous detection of vinyl cyanide (C2H3CN), as well as the first spatial map for this species on Titan. Simultaneous mapping of HC3N, CH3CN and C2H5CN reveal characteristic abundance patterns for each species that provide insight into their individual photochemical lifetimes, and help inform our understanding of Titan’s unique, time-variable atmospheric chemistry and global circulation. A time-sequence of HC3N maps covering 38 months reveals a dramatic change in the distribution of this gas consistent with high-altitude photochemical production followed by advection towards the southern (winter) pole, combined with rapid loss in the north after Titan’s 2009 seasonal equinox. The 2015 C2H3CN and C2H5CN maps show abundance peaks in Titan’s southern hemisphere, similar to those observed for the short-lived HC3N molecule. The longer-lived CH3CN, on the other hand, remains more concentrated in the north.

Silicon carbide dust grains are ubiquitous in circumstellar envelopes around C-rich AGB stars. However, the main gas-phase precursors leading to the formation of SiC dust have not yet been identified. To date, only three molecules containing an Si–C bond have been identified to have significant abundances in C-rich AGB stars: SiC2, SiC, and Si2C. The ring molecule SiC2 has been observed in a handful of evolved stars, while SiC and Si2C have only been detected in the C-star envelope IRC +10216. We aim to study how widespread and abundant SiC2, SiC, and Si2C are in envelopes around C-rich AGB stars and whether or not these species play an active role as gas-phase precursors of silicon carbide dust in the ejecta of carbon stars.

Gas-phase methanol was recently detected in a protoplanetary disk for the first time with ALMA. The peak abundance and distribution of methanol observed in TW Hya differed from that predicted by chemical models. Here, the chemistry of methanol gas and ice is calculated using a physical model tailored for TW Hya with the aim to contrast the results with the recent detection in this source. New pathways for the formation of larger complex molecules (e.g., ethylene glycol) are included in an updated chemical model, as well as the fragmentation of methanol ice upon photodesorption. It is found that including fragmentation upon photodesorption improves the agreement between the peak abundance reached in the chemical models with that observed in TW Hya (∼10−11 with respect to H2); however, the model predicts that the peak in emission resides a factor of 2 − 3 farther out in the disk than the ALMA images. Reasons for the persistent differences in the gas-phase methanol distribution between models and the observations of TW Hya are discussed. These include the location of the ice reservoir which may coincide with the compact mm-dust disk (≲ 60 au) and sources of gas-phase methanol which have not yet been considered in models. The possibility of detecting larger molecules with ALMA is also explored. Calculations of the rotational spectra of complex molecules other than methanol using a parametric model constrained by the TW Hya observations suggest that the detection of individual emission lines of complex molecules with ALMA remains challenging. However, the signal-to-noise ratio can be enhanced via stacking of multiple transitions which have similar upper energy levels.

We present first results of a new heterodyne spectrometer dedicated to high-resolution spectroscopy of molecules of astrophysical importance. The spectrometer, based on a room-temperature heterodyne receiver, is sensitive to frequencies between 75 and 110 GHz with an instantaneous bandwidth of currently 2.5 GHz in a single sideband. The system performance, in particular the sensitivity and stability, is evaluated. Proof of concept of this spectrometer is demonstrated by recording the emission spectrum of methyl cyanide, CH3CN. Compared to state-of-the-art radio telescope receivers the instrument is less sensitive by about one order of magnitude. Nevertheless, the capability for absolute intensity measurements can be exploited in various experiments, in particular for the interpretation of the ever richer spectra in the ALMA era. The ease of operation at room-temperature allows for long time integration, the fast response time for integration in chirped pulse instruments or for recording time dependent signals. Future prospects as well as limitations of the receiver for the spectroscopy of complex organic molecules (COMs) are discussed.

In external galaxies, some galaxies have higher activities of star formation and central supermassive black holes. The interstellar medium in those galaxies can be heated by different mechanisms such as UV-heating, X-ray heating, cosmic-ray heating, and shock/mechanical heating. Chemical compositions can also be affected by those heating mechanisms. Observations of many molecular species in those nearby galaxies are now possible with the high sensitivity of Atacama Large Millimeter/sub-millimeter Array (ALMA). Here I cover different chemical models for those heating mechanisms. In addition, I present recent ALMA results of extragalactic astrochemistry including our results of a face-on galaxy M83 and an infrared-luminous merger NGC 3256.

The SuperMALT survey is observing 76 MALT90 clumps at different evolutionary stages (from pre-stellar or quiescent to HII) in high excitation molecular lines and key isotopomers using the Apex 12m telescope with an angular resolution of ∼20” and a velocity resolution of ∼0.1 km/s. The aim of this survey is to determine the physical, chemical, and kinematical properties of the gas within clumps as they evolve. Here we report some preliminary results based on observations of the J=3-2 & 4-3 lines of HNC, HCN, HCO+, N2H+ and of the J=3-2 line of the isotopologue H13CO+. We find that the morphologies and line profiles vary with the evolutionary stage of the clumps. The average line width increases from quiescent to HII clumps while line ratios show hint of chemical differences among the various evolutionary stages.

We have analyzed rotational spectral line emission of OCS, CH3OH, HCOOCH3, and H2CS observed toward the low-mass Class 0 protostar IRAS 16293–2422 (Source A and B) at a sub-arcsecond resolution with ALMA. Significant chemical differentiation is found at a 50 au scale. OCS is found to trace the infalling-rotating envelope, while COM distributions are concentrated around the inner part of the envelope. The kinematic structure in Source A is explained with a ballistic model, and the protostellar mass and the radius of the centrifugal barrier are evaluated to be ~0.75 M⊙ and ~50 au, respectively. This study has revealed that the centrifugal barrier plays a central role not only in the disk formation but also in the associated chemical evolution.