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Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single line to separate the spatial components of the cloud. In contrast, wide field spectral imaging with large spectral bandwidth in the (sub)mm domain now allows to combine multiple molecular tracers to understand the different physical and chemical phases that constitute giant molecular clouds. We aim at using multiple tracers (sensitive to different physical processes) to segment a molecular cloud into physically/chemically similar regions (rather than spatially connected components). We use a machine learning clustering method (the Meanshift algorithm) to cluster pixels with similar molecular emission, ignoring spatial information. Simple radiative transfer models are used to interpret the astrophysical information uncovered by the clustering. A clustering analysis based only on the J=1-0 lines of 12CO, 13CO and C18O reveals distinct density/column density regimes (nH~100, 500, and >1000 cm-3), closely related to the usual definitions of diffuse, translucent and high-column-density regions. Adding two UV-sensitive tracers, the (1-0) lines of HCO+ and CN, allows us to distinguish two clearly distinct chemical regimes, characteristic of UV-illuminated and UV-shielded gas. The UV-illuminated regime shows overbright HCO+ and CN emission, which we relate to photochemical enrichment. We also find a tail of high CN/HCO+ intensity ratio in UV-illuminated regions. Finer distinctions in density classes (nH~7E3, and 4E4 cm-3) for the densest regions are also identified, likely related to the higher critical density of the CN and HCO+ (1-0) lines. The association of simultaneous multi-line, wide-field mapping and powerful machine learning methods such as the Meanshift algorithm reveals how to decode the complex information available in molecular tracers., Comment: Accepted for publication in A&A. 26 pages and 23 figures. The associated data products will soon be available at http://www.iram.fr/~pety/ORION-B

We prove some basic results for a dynamical system given by a piecewise linear and contractive map on the unit interval that takes two possible values at a point of discontinuity. We prove that there exists a universal limit cycle in the non-exceptional cases, and that the exceptional parameter set is very tiny in terms of gauge functions. The exceptional two-dimensional parameter is shown to have Hausdorff-dimension one. We also study the invariant sets and the limit sets; these are sometimes different and there are several cases to consider. In addition, we give a thorough investigation of the dynamics; studying the cases of rational and irrational rotation numbers separately, and we show the existence of a unique invariant measure. We apply some of our results to a combinatorial problem involving an election method suggested by Phragm\'en and show that the proportion of elected seats for each party converges to a limit, which is a rational number except for a very small exceptional set of parameters. This is in contrast to a related election method suggested by Thiele, which we study at the end of this paper, for which the limit can be irrational also in typical cases and hence there is no typical ultimate periodicity as in the case of Phragm\'en's method., Comment: 56 pages

The formation pathways of deuterated species trace different regions of protoplanetary disks and may shed light into their physical structure. We aim to constrain the radial extent of main deuterated species; we are particularly interested in spatially characterizing the high and low temperature pathways for enhancing deuteration of these species. We observed the disk surrounding the Herbig Ae star HD 163296 using ALMA in Band 6 and obtained resolved spectral imaging data of DCO$^+$ ($J$=3-2), DCN ($J$=3-2) and N$_2$D$^+$ ($J$=3-2). We model the radial emission profiles of DCO$^+$, DCN and N$_2$D$^+$, assuming their emission is optically thin, using a parametric model of their abundances and radial excitation temperature estimates. DCO$^+$ can be described by a three-region model, with constant-abundance rings centered at 70 AU, 150 AU and 260 AU. The DCN radial profile peaks at about ~60 AU and N$_2$D$^+$ is seen in a ring at ~160 AU. Simple models of both molecules using constant abundances reproduce the data. Assuming reasonable average excitation temperatures for the whole disk, their disk-averaged column densities (and deuterium fractionation ratios) are 1.6-2.6$\times 10^{12}$ cm$^{-2}$ (0.04-0.07), 2.9-5.2$\times 10^{12}$ cm$^{-2}$ ($\sim$0.02) and 1.6-2.5 $\times 10^{11}$ cm$^{-2}$ (0.34-0.45) for DCO$^+$, DCN and N$_2$D$^+$, respectively. Our simple best-fit models show a correlation between the radial location of the first two rings in DCO$^+$ and the DCN and N$_2$D$^+$ abundance distributions that can be interpreted as the high and low temperature deuteration pathways regimes. The origin of the third DCO$^+$ ring at 260 AU is unknown but may be due to a local decrease of ultraviolet opacity allowing the photodesorption of CO or due to thermal desorption of CO as a consequence of radial drift and settlement of dust grains.

We report the first detection of a substantial brightening event in an isotopologue of a key molecular ion, HCO$^+$, within a protoplanetary disk of a T Tauri star. The H$^{13}$CO$^+$ $J=3-2$ rotational transition was observed three times toward IM Lup between July 2014 and May 2015 with the Atacama Large Millimeter Array. The first two observations show similar spectrally integrated line and continuum fluxes, while the third observation shows a doubling in the disk integrated $J=3-2$ line flux compared to the continuum, which does not change between the three epochs. We explore models of an X-ray active star irradiating the disk via stellar flares, and find that the optically thin H$^{13}$CO$^+$ emission variation can potentially be explained via X-ray driven chemistry temporarily enhancing the HCO$^+$ abundance in the upper layers of the disk atmosphere during large or prolonged flaring events. If the HCO$^+$ enhancement is indeed caused by a X-ray flare, future observations should be able to spatially resolve these events and potentially enable us to watch the chemical aftermath of the high-energy stellar radiation propagating across the face of protoplanetary disks, providing a new pathway to explore ionization physics and chemistry, including electron density, in disks., Comment: 7 pages, 4 figures, accepted for publication in ApJL

Three formaldehyde lines were observed (H$_2$CO 3$_{03}$--2$_{02}$, H$_2$CO 3$_{22}$--2$_{21}$, and H$_2$CO 3$_{21}$--2$_{20}$) in the protoplanetary disk around the Herbig Ae star HD 163296 with ALMA at 0.5 arcsecond (60 AU) spatial resolution. H$_2$CO 3$_{03}$--2$_{02}$ was readily detected via imaging, while the weaker H$_2$CO 3$_{22}$--2$_{21}$ and H$_2$CO 3$_{21}$--2$_{20}$ lines required matched filter analysis to detect. H$_2$CO is present throughout most of the gaseous disk, extending out to 550 AU. An apparent 50 AU inner radius of the H$_2$CO emission is likely caused by an optically thick dust continuum. The H$_2$CO radial intensity profile shows a peak at 100 AU and a secondary bump at around 300 AU, suggesting increased production in the outer disk. Different parameterizations of the H$_2$CO abundance were compared to the observed visibilities with $\chi^2$ minimization, using either a characteristic temperature, a characteristic radius or a radial power law index to describe the H$_2$CO chemistry. Similar models were applied to ALMA Science Verification data of C$^{18}$O. In all modeling scenarios, fits to the H$_2$CO data show an increased abundance in the outer disk. The overall best-fit H$_2$CO model shows a factor of two enhancement beyond a radius of 270$\pm$20 AU, with an inner abundance of $2\!-\!5 \times 10^{-12}$. The H$_2$CO emitting region has a lower limit on the kinetic temperature of $T > 20$ K. The C$^{18}$O modeling suggests an order of magnitude depletion in the outer disk and an abundance of $4\!-\!12 \times 10^{-8}$ in the inner disk. The increase in H$_2$CO outer disk emission could be a result of hydrogenation of CO ices on dust grains that are then sublimated via thermal desorption or UV photodesorption, or more efficient gas-phase production beyond about 300 AU if CO is photodisocciated in this region.

Complex organic molecules (COMs) have been observed towards several low-mass young stellar objects (LYSOs). Small and heterogeneous samples have so far precluded conclusions on typical COM abundances, as well as the origin(s) of abundance variations between sources. We present observations towards 16 deeply embedded (Class 0/I) low-mass protostars using the IRAM 30m telescope. We detect CH$_2$CO, CH$_3$CHO, CH$_3$OCH$_3$, CH$_3$OCHO, CH$_3$CN, HNCO, and HC$_3$N towards 67%, 37%, 13%, 13%, 44%, 81%, and 75% of sources respectively. Median column densities derived using survival analysis range between 6.0x10$^{10}$ cm$^{-2}$ (CH$_3$CN) and 2.4x10$^{12}$ cm$^{-2}$ (CH$_3$OCH$_3$) and median abundances range between 0.48% (CH$_3$CN) and 16% (HNCO) with respect to CH$_3$OH. Column densities for each molecule vary by about one order of magnitude across the sample. Abundances with respect to CH$_3$OH are more narrowly distributed, especially for oxygen-bearing species. We compare observed median abundances with a chemical model for low-mass protostars and find fair agreement, although some modeling work remains to bring abundances higher with respect to CH$_3$OH. Median abundances with respect to CH$_3$OH in LYSOs are also found to be generally comparable to observed abundances in hot cores, hot corinos, and massive young stellar objects. Compared with comets, our sample is comparable for all molecules except HC$_3$N and CH$_2$CO, which likely become depleted at later evolutionary stages.

AA Tau is the archetype for a class of stars with a peculiar periodic photometric variability thought to be related to a warped inner disk structure with a nearly edge-on viewing geometry. We present high resolution ($\sim$0.2") ALMA observations of the 0.87 and 1.3~mm dust continuum emission from the disk around AA Tau. These data reveal an evenly spaced three-ringed emission structure, with distinct peaks at 0.34", 0.66", and 0.99", all viewed at a modest inclination of 59.1$^{\circ}\pm$0.3$^{\circ}$ (decidedly not edge-on). In addition to this ringed substructure, we find non-axisymmetric features including a `bridge' of emission that connects opposite sides of the innermost ring. We speculate on the nature of this `bridge' in light of accompanying observations of HCO$^+$ and $^{13}$CO (J=3--2) line emission. The HCO$^+$ emission is bright interior to the innermost dust ring, with a projected velocity field that appears rotated with respect to the resolved disk geometry, indicating the presence of a warp or inward radial flow. We suggest that the continuum bridge and HCO$^+$ line kinematics could originate from gap-crossing accretion streams, which may be responsible for the long-duration dimming of optical light from AA Tau., Comment: Accepted for publication in ApJ, 9 pages, 7 figures

Nitrogen fractionation is commonly used to assess the thermal history of Solar System volatiles. With ALMA it is for the first time possible to directly measure 14N/15N ratios in common molecules during the assembly of planetary systems. We present ALMA observations of the H13CN and HC15N J=3-2 lines at 0".5 angular resolution, toward a sample of six protoplanetary disks, selected to span a range of stellar and disk structure properties. Adopting a typical 12C/13C ratio of 70, we find comet-like 14N/15N ratios of 80-160 in 5/6 of the disks (3 T Tauri and 2 Herbig Ae disks) and lack constraints for one of the T Tauri disks (IM Lup). There are no systematic differences between T Tauri and Herbig Ae disks, or between full and transition disks within the sample. In addition, no correlation is observed between disk-averaged D/H and 14N/15N ratios in the sample. One of the disks, V4046 Sgr, presents unusually bright HCN isotopologue emission, enabling us to model the radial profiles of H13CN and HC15N. We find tentative evidence of an increasing 14N/15N ratio with radius, indicating that selective photodissociation in the inner disk is important in setting the 14N/15N ratio during planet formation., Comment: Accepted for publication in ApJ; 16 pages, 14 figures, 5 tables

Context. The combination of wideband receivers and spectrometers currently available in (sub-)millimeter observatories deliver wide- field hyperspectral imaging of the interstellar medium. Tens of spectral lines can be observed over degree wide fields in about fifty hours. This wealth of data calls for restating the physical questions about the interstellar medium in statistical terms. Aims. We aim at gaining information on the physical structure of the interstellar medium from a statistical analysis of many lines from different species over a large field of view, without requiring detailed radiative transfer or astrochemical modeling. Methods. We coupled a nonlinear rescaling of the data with one of the simplest multivariate analysis methods, namely the Principal Component Analysis, to decompose the observed signal into components that we interpret first qualitatively and then quantitatively based on our deep knowledge of the observed region and of the astrochemistry at play. Results. We identify 3 principal components, linear compositions of line brightness temperatures, that are correlated at various levels with the column density, the volume density and the UV radiation field. Conclusions. When sampling a sufficiently diverse mixture of physical parameters, it is possible to decompose the molecular emission in order to gain physical insight on the observed interstellar medium. This opens a new avenue for future studies of the interstellar medium., Comment: Accepted for publication in Astronomy & Astrophysics

The nature of turbulence in molecular clouds is one of the key parameters that control star formation efficiency: compressive motions, as opposed to solenoidal motions, can trigger the collapse of cores, or mark the expansion of Hii regions. We try to observationally derive the fractions of momentum density ($\rho v$) contained in the solenoidal and compressive modes of turbulence in the Orion B molecular cloud and relate these fractions to the star formation efficiency in the cloud. The implementation of a statistical method developed by Brunt & Federrath (2014), applied to a $^{13}$CO(J=1-0) datacube obtained with the IRAM-30m telescope, allows us to retrieve 3-dimensional quantities from the projected quantities provided by the observations, yielding an estimate of the compressive versus solenoidal ratio in various regions of the cloud. Despite the Orion B molecular cloud being highly supersonic (mean Mach number $\sim$ 6), the fractions of motion in each mode diverge significantly from equipartition. The cloud's motions are on average mostly solenoidal (excess > 8 % with respect to equipartition), which is consistent with its low star formation rate. On the other hand, the motions around the main star-forming regions (NGC 2023 and NGC 2024) prove to be strongly compressive. We have successfully applied to observational data a method that was so far only tested on simulations, and have shown that there can be a strong intra-cloud variability of the compressive and solenoidal fractions, these fractions being in turn related to the star formation efficiency. This opens a new possibility for star-formation diagnostics in galactic molecular clouds., Comment: accepted by A&A

One of the open questions in astrochemistry is how complex organic and prebiotic molecules are formed. Aims. Our aim is to start the process of compiling an inventory of oxygen-bearing complex organic molecules toward the solar-type Class 0 protostellar binary IRAS16293-2422 from an unbiased spectral survey with ALMA (PILS). Here we focus on the new detections of ethylene oxide (c-C$_2$H$_4$O), acetone (CH$_3$COCH$_3$), and propanal (C$_2$H$_5$CHO). Methods. With ALMA, we surveyed the spectral range from 329 to 363 GHz at 0.5$"$ (60 AU diameter) resolution. Using a simple model for the molecular emission in LTE, the excitation temperatures and column densities of each species were constrained. Results. We successfully detect propanal (44 lines), ethylene oxide (20 lines) and acetone (186 lines) toward one component of the protostellar binary, IRAS16293B. The high resolution maps demonstrate that the emission for all investigated species originates from the compact central region close to the protostar. This, along with a derived common excitation temperature of $\sim$ 125 K, is consistent with a coexistence of these molecules in the same gas. Conclusions. The observations mark the first detections of acetone, propanal and ethylene oxide toward a low-mass protostar. The relative abundance ratios of the two sets of isomers (CH$_3$COCH$_3$/C$_2$H$_5$CHO $\sim$ 8 and CH$_3$CHO/c-C$_2$H$_4$O $\sim$ 12) are comparable to previous observations toward high-mass protostars. The majority of observed abundance ratios from these results as well as those measured toward high-mass protostars are up to an order of magnitude above the predictions from chemical models. This may reflect either missing reactions or uncertain rates in the chemical networks. The physical conditions, such as temperatures or densities, used in the models, may not be applicable to solar-type protostars either., Comment: Accepted in A&A

We weaken the assumption of summable variations in a paper by Verbitskiy \cite{verb} to a weaker condition, Berbee's condition, in order for a 1-block factor (a single site renormalisation) of the full shift space on finitely many symbols to have a $g$-measure with a continuous $g$-function. But we also prove by means of a counterexample, that this condition is (within constants) optimal. The counterexample is based on the second of our main results, where we prove that there is an inverse critical temperature in a one-sided long-range Ising model which is at most 8 times the critical inverse temperature for the (two-sided) Ising model with long-range interactions.

The recent discovery that Cu contamination of Si combined with light exposure has a significant detrimental impact on carrier life-time has drawn much concern within the solar-Si community. The effect, known as the copper-related light-induced degradation (Cu-LID) of Si solar cells, has been connected to the release of Cu interstitials within the bulk [Solar Energy Materials & Solar Cells, 147:115-126, 2016]. In this paper, we describe a comprehensive analysis of the formation/dissociation process of the CuB pair in Si by means of first-principles modelling, as well as the interaction of CuB defects with photo-excited minority carriers. We confirm that the long-range interaction between the Cu cation and the B anion has a Coulomb-like behaviour, in line with the trapping-limited diffusivity of Cu observed by transient ion drift measurements. On the other hand, the short-range interaction between the d-electrons of Cu and the excess of negative charge on B produces a repulsive effect, thereby decreasing the binding energy of the pair when compared to the ideal point-charge Coulomb model. We also find that metastable CuB pairs produce acceptor states just below the conduction band minimum, which arise from the Cu level emptied by the B acceptor. Based on these results, we argue that photo-generated minority carriers trapped by the metastable pairs can switch off the Coulomb interaction that holds the pairs together, enhancing the release of Cu interstitials, and acting as a catalyst for Cu-LID.

The spatial distribution of gas and solids in protoplanetary disks determines the composition and formation efficiency of planetary systems. A number of disks show starkly different distributions for the gas and small grains compared to millimeter-centimeter sized dust. We present new Atacama Large Millimeter/Submillimeter Array (ALMA) observations of the dust continuum, CO, $^{13}$CO, and C$^{18}$O in the IM Lup protoplanetary disk, one of the first systems where this dust-gas dichotomy was clearly seen. The $^{12}$CO is detected out to a radius of 970 AU, while the millimeter continuum emission is truncated at just 313 AU. Based upon this data, we have built a comprehensive physical and chemical model for the disk structure, which takes into account the complex, coupled nature of the gas and dust and the interplay between the local and external environment. We constrain the distributions of gas and dust, the gas temperatures, the CO abundances, the CO optical depths, and the incident external radiation field. We find that the reduction/removal of dust from the outer disk exposes this region to higher stellar and external radiation and decreases the rate of freeze-out, allowing CO to remain in the gas out to large radial distances. We estimate a gas-phase CO abundance of $5\%$ of the ISM value and a low external radiation field ($G_0\lesssim4$). The latter is consistent with that expected from the local stellar population. We additionally find tentative evidence for ring-like continuum substructure, suggestions of isotope-selective photodissociation, and a diffuse gas halo., Comment: 19 pages, 16 figures, accepted to ApJ

CO$_2$ ice is an important reservoir of carbon and oxygen in star and planet forming regions. Together with water and CO, CO$_2$ sets the physical and chemical characteristics of interstellar icy grain mantles, including desorption and diffusion energies for other ice constituents. A detailed understanding of CO$_2$ ice spectroscopy is a prerequisite to characterize CO$_2$ interactions with other volatiles both in interstellar ices and in laboratory experiments of interstellar ice analogs. We report laboratory spectra of the CO$_2$ longitudinal optical (LO) phonon mode in pure CO$_2$ ice and in CO$_2$ ice mixtures with H$_2$O, CO, O$_2$ components. We show that the LO phonon mode position is sensitive to the mixing ratio of various ice components of astronomical interest. In the era of JWST, this characteristic could be used to constrain interstellar ice compositions and morphologies. More immediately, LO phonon mode spectroscopy provides a sensitive probe of ice mixing in the laboratory and should thus enable diffusion measurements with higher precision than has been previously possible.

The Ehrhart polynomial of a lattice polygon P is completely determined by the pair (b(P),i(P)) where b(P) equals the number of lattice points on the boundary and i(P) equals the number of interior lattice points. All possible pairs (b(P),i(P)) are completely described by a theorem due to Scott. In this note, we describe the shape of the set of pairs (b(T),i(T)) for lattice triangles T by finding infinitely many new Scott-type inequalities., Comment: 6 pages, 4 figures

The total gas mass of a protoplanetary disk is a fundamental, but poorly determined, quantity. A new technique \citep{bergin+13} has been demonstrated to assess directly the bulk molecular gas reservoir of molecular hydrogen using the HD J=1-0 line at 112 $\mu$m. In this work we present a {\it Herschel} Space Observatory\footnote{Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.} survey of six additional T Tauri disks in the HD line. Line emission is detected at $>$3$\sigma$ significance in two cases: DM Tau and GM Aur. For the other four disks, we establish upper limits to the line flux. Using detailed disk structure and ray tracing models, we calculate the temperature structure and dust mass from modeling the observed spectral energy distributions, and include the effect of UV gas heating to determine the amount of gas required to fit the HD line. The range of gas masses are 1.0-4.7$\times10^{-2}$ for DM Tau and 2.5-20.4$\times10^{-2}$ for GM Aur. These values are larger than those found using CO for GM Aur, while the CO-derived gas mass for DM Tau is consistent with the lower end of our mass range. This suggests a CO chemical depletion from the gas phase of up to a factor of five for DM Tau and up to two orders of magnitude for GM Aur. We discuss how future analysis can narrow the mass ranges further., Comment: Accepted for publication in ApJ, 14 pages, 8 figures, 5 tables

The inner regions of the envelopes surrounding young protostars are characterised by a complex chemistry, with prebiotic molecules present on the scales where protoplanetary disks eventually may form. This paper introduces a systematic survey, "Protostellar Interferometric Line Survey (PILS)" of the Class 0 protostellar binary IRAS 16293-2422 using the Atacama Large Millimeter/submillimeter Array (ALMA). The survey covers the full frequency range from 329 to 363 GHz (0.8 mm) with additional targeted observations at 3.0 and 1.3 mm. More than 10,000 features are detected toward one component in the protostellar binary. Glycolaldehyde, its isomers, methyl formate and acetic acid, and its reduced alcohol, ethylene glycol, are clearly detected. For ethylene glycol both lowest state conformers, aGg' and gGg', are detected, the latter for the first time in the ISM. The abundance of glycolaldehyde is comparable to or slightly larger than that of ethylene glycol. In comparison to the Galactic Center, these two species are over-abundant relative to methanol, possibly an indication of formation at low temperatures in CO-rich ices. Both 13C and deuterated isotopologues of glycolaldehyde are detected, also for the first time ever in the ISM. For the deuterated species, a D/H ratio of approximately 5% is found with no differences between the deuteration in the different functional groups of glycolaldehyde. Measurements of the 13C-species lead to a 12C:13C ratio of approximately 30, lower than the typical ISM value. This low ratio may reflect an enhancement of 13CO in the ice due to either ion-molecule reactions in the gas before freeze-out or differences in the temperatures where 12CO and 13CO ices sublimate. The results reinforce the importance of low-temperature grain surface chemistry for the formation of prebiotic molecules seen here in the gas after sublimation of the entire ice mantle., Comment: Accepted for publication in A&A. Abstract abridged

Formamide (NH$_2$CHO) has previously been detected in several star-forming regions and is thought to be a precursor for different prebiotic molecules. Its formation mechanism is still debated, however. Observations of formamide, related species and their isopotologues may provide useful clues to the chemical pathways leading to their formation. The Protostellar Interferometric Line Survey (PILS) represents an unbiased high angular resolution and sensitivity spectral survey of the low-mass protostellar binary IRAS 16293-2422 with the Atacama Large Millimeter/submillimeter Array (ALMA). We detect for the first time the three singly deuterated forms of NH$_2$CHO (NH$_2$CDO, cis- and trans-NHDCHO) as well as DNCO towards the component B of this binary source. The images reveal that the different isotopologues are all present in the same region. Based on observations of the $^{13}$C isotopologues of formamide and a standard $^{12}$C/$^{13}$C ratio, the deuterium fractionation is found to be similar for the three different forms with a value of about 2%. The DNCO/HNCO ratio is also comparable to the D/H ratio of formamide ($\sim$1%). These results are in agreement with the hypothesis that NH$_2$CHO and HNCO are chemically related through grain surface formation., Comment: Accepted in A&A Letters

We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments. The methodology is comprehensively reviewed and applied to the technologically relevant case of iron-related defects in silicon, and to other group-IV hosts to a lesser degree. Investigated defects include interstitial and substitutional iron, iron-boron pairs, iron-vacancy and iron-divacancy. We find that in general, agreement between the calculations and M\"ossbauer data is within a 10% error bar. Nonetheless, we show that the methodology can be used to make accurate assignments, including to separate peaks of similar defects in slightly different environments.

CO is widely used as a tracer of molecular gas. However, there is now mounting evidence that gas phase carbon is depleted in the disk around TW Hya. Previous efforts to quantify this depletion have been hampered by uncertainties regarding the radial thermal structure in the disk. Here we present resolved ALMA observations of 13CO 3-2, C18O 3-2, 13CO 6-5, and C18O 6-5 emission in TW Hya, which allow us to derive radial gas temperature and gas surface density profiles, as well as map the CO abundance as a function of radius. These observations provide a measurement of the surface CO snowline at ~30 AU and show evidence for an outer ring of CO emission centered at 53 AU, a feature previously seen only in less abundant species. Further, the derived CO gas temperature profile constrains the freeze-out temperature of CO in the warm molecular layer to < 21 K. Combined with the previous detection of HD 1-0, these data constrain the surface density of the warm H2 gas in the inner ~30 AU. We find that CO is depleted by two orders of magnitude from R=10-60 AU, with the small amount of CO returning to the gas phase inside the surface CO snowline insufficient to explain the overall depletion. Finally, this new data is used in conjunction with previous modeling of the TW Hya disk to constrain the midplane CO snowline to 17-23 AU., Comment: 8 pages, 4 figures, accepted for publication in ApJ

Deuterium-to-hydrogen (D/H) enrichments in molecular species provide clues about their original formation environment. The organic materials in primitive solar system bodies have generally higher D/H ratios and show greater D/H variation when compared to D/H in solar system water. We propose this difference arises at least in part due to 1) the availability of additional chemical fractionation pathways for organics beyond that for water, and 2) the higher volatility of key carbon reservoirs compared to oxygen. We test this hypothesis using detailed disk models, including a sophisticated, new disk ionization treatment with a low cosmic ray ionization rate, and find that disk chemistry leads to higher deuterium enrichment in organics compared to water, helped especially by fractionation via the precursors CH$_2$D$^+$/CH$_3^+$. We also find that the D/H ratio in individual species varies significantly depending on their particular formation pathways. For example, from $\sim20-40$ AU, CH$_4$ can reach $\rm{D/H\sim2\times10^{-3}}$, while D/H in CH$_3$OH remains locally unaltered. Finally, while the global organic D/H in our models can reproduce intermediately elevated D/H in the bulk hydrocarbon reservoir, our models are unable to reproduce the most deuterium-enriched organic materials in the solar system, and thus our model requires some inheritance from the cold interstellar medium from which the Sun formed., Comment: 11 pages, 7 figures, accepted for publication in ApJ

The relative desorption energies of CO and N$_2$ are key to interpretations of observed interstellar CO and N$_2$ abundance patterns, including the well-documented CO and N$_2$H$^+$ anti-correlations in disks, protostars and molecular cloud cores. Based on laboratory experiments on pure CO and N$_2$ ice desorption, the difference between CO and N$_2$ desorption energies is small; the N$_2$-to-CO desorption energy ratio is 0.93$\pm$0.03. Interstellar ices are not pure, however, and in this study we explore the effect of water ice on the desorption energy ratio of the two molecules. We present temperature programmed desorption experiments of different coverages of $^{13}$CO and $^{15}$N$_2$ on porous and compact amorphous water ices and, for reference, of pure ices. In all experiments, $^{15}$N$_2$ desorption begins a few degrees before the onset of $^{13}$CO desorption. The $^{15}$N$_2$ and $^{13}$CO energy barriers are 770 and 866 K for the pure ices, 1034-1143 K and 1155-1298 K for different sub-monolayer coverages on compact water ice, and 1435 and 1575 K for $\sim$1 ML of ice on top of porous water ice. For all equivalent experiments, the N$_2$-to-CO desorption energy ratio is consistently 0.9. Whenever CO and N$_2$ ice reside in similar ice environments (e.g. experience a similar degree of interaction with water ice) their desorption temperatures should thus be within a few degrees of one another. A smaller N$_2$-to-CO desorption energy ratio may be present in interstellar and circumstellar environments if the average CO ice molecules interacts more with water ice compared to the average N$_2$ molecules., Comment: Accepted in ApJL 3 figures, 1 table

HCN is a commonly observed molecule in Solar System bodies and in interstellar environments. Its abundance with respect to CN is a proposed tracer of UV exposure. HCN is also frequently used to probe the thermal history of objects, by measuring its degree of nitrogen fractionation. To address the utility of HCN as a probe of disks, we present ALMA observations of CN, HCN, H13CN and HC15N toward the protoplanetary disk around Herbig Ae star MWC480, and of CN and HCN toward the disk around T Tauri star DM Tau. Emission from all molecules is clearly detected and spatially resolved, including the first detection of HC15N in a disk. Toward MWC 480, CN emission extends radially more than 1" exterior to the observed cut-off of HCN emission. Quantitative modeling further reveals very different radial abundance profiles for CN and HCN, with best-fit outer cut-off radii of >300 AU and 110+-10 AU, respectively. This result is in agreement with model predictions of efficient HCN photodissociation into CN in the outer-part of the disk where the vertical gas and dust column densities are low. No such difference in CN and HCN emission profiles are observed toward DM Tau, suggestive of different photochemical structures in Herbig Ae and T Tauri disks. We use the HCN isotopologue data toward the MWC 480 disk to provide the first measurement of the 14N/15N ratio in a disk. We find a low disk averaged 14N/15N ratio of 200+-100, comparable to what is observed in cloud cores and comets, demonstrating interstellar inheritance and/or efficient nitrogen fractionation in this disk., Comment: 7 pages, 9 figures

This paper discusses compelling science cases for a future long-baseline interferometer operating at millimeter and centimeter wavelengths, like the proposed Next Generation Vary Large Array (ngVLA). We report on the activities of the Cradle of Life science working group, which focused on the formation of low- and high-mass stars, the formation of planets and evolution of protoplanetary disks, the physical and compositional study of Solar System bodies, and the possible detection of radio signals from extraterrestrial civilizations. We propose 19 scientific projects based on the current specification of the ngVLA. Five of them are highlighted as possible Key Science Projects: (1) Resolving the density structure and dynamics of the youngest HII regions and high-mass protostellar jets, (2) Unveiling binary/multiple protostars at higher resolution, (3) Mapping planet formation regions in nearby disks on scales down to 1 AU, (4) Studying the formation of complex molecules, and (5) Deep atmospheric mapping of giant planets in the Solar System. For each of these projects, we discuss the scientific importance and feasibility. The results presented here should be considered as the beginning of a more in-depth analysis of the science enabled by such a facility, and are by no means complete or exhaustive., Comment: 51 pages, 12 figures, 1 table. For more information visit https://science.nrao.edu/futures/ngvla

H$_2$CO ice on dust grains is an important precursor of complex organic molecules (COMs). H$_2$CO gas can be readily observed in protoplanetary disks and may be used to trace COM chemistry. However, its utility as a COM probe is currently limited by a lack of constraints on the relative contributions of two different formation pathways: on icy grain-surfaces and in the gas-phase. We use archival ALMA observations of the resolved distribution of H$_2$CO emission in the disk around the young low-mass star DM Tau to assess the relative importance of these formation routes. The observed H$_2$CO emission has a centrally peaked and radially broad brightness profile (extending out to 500 AU). We compare these observations with disk chemistry models with and without grain-surface formation reactions, and find that both gas and grain-surface chemistry are necessary to explain the spatial distribution of the emission. Gas-phase H$_2$CO production is responsible for the observed central peak, while grain-surface chemistry is required to reproduce the emission exterior to the CO snowline (where H$_2$CO mainly forms through the hydrogenation of CO ice before being non-thermally desorbed). These observations demonstrate that both gas and grain-surface pathways contribute to the observed H$_2$CO in disks, and that their relative contributions depend strongly on distance from the host star., Comment: 6 pages, 4 figures, 1 table

In the analysis on self-similar fractal sets, the Kusuoka measure plays an important role (cf. \cite{kusuoka2}, \cite{kajino}, \cite{str3}). Here we investigate the Kusuoka measure from an ergodic theoretic viewpoint, seen as an invariant measure on a symbolic space. Our investigation shows that the Kusuoka measure generalizes Bernoulli measures and their properties to higher dimensions of an underlying finite dimensional vector space. Our main result is that the transfer operator on functions has a spectral gap when restricted to a certain Banach space that contains the H\"older continuous functions, as well as the highly discontinuous $g$-function associated to the Kusuoka measure. As a consequence, we obtain exponential decay of correlations. In addition, we provide some explicit rates of convergence for a family of generalized Sierpi\'ski gaskets.

In this paper we study multidimensional persistence modules [5,13] via what we call tame functors and noise systems. A noise system leads to a pseudo-metric topology on the category of tame functors. We show how this pseudo-metric can be used to identify persistent features of compact multidimensional persistence modules. To count such features we introduce the feature counting invariant and prove that assigning this invariant to compact tame functors is a 1-Lipschitz operation. For 1-dimensional persistence, we explain how, by choosing an appropriate noise system, the feature counting invariant identifies the same persistent features as the classical barcode construction., Comment: Found Comput Math (2016)

Massive young stellar objects (MYSOs) with hot cores are classic sources of complex organic molecules. The origins of these molecules in such sources, as well as the small- and large-scale differentiation between nitrogen- and oxygen-bearing complex species, are poorly understood. We aim to use complex molecule abundances toward a chemically less explored class of MYSOs with weak hot organic emission lines to constrain the impact of hot molecular cores and initial ice conditions on the chemical composition toward MYSOs. We use the IRAM 30m and the Submillimeter Array to search for complex organic molecules over 8-16 GHz in the 1~mm atmospheric window toward three MYSOs with known ice abundances, but without luminous molecular hot cores. Complex molecules are detected toward all three sources at comparable abundances with respect to CH$_3$OH to classical hot core sources. The relative importance of CH$_3$CHO, CH$_3$CCH, CH$_3$OCH$_3$, CH$_3$CN, and HNCO differ between the organic-poor MYSOs and hot cores, however. Furthermore, the N-bearing molecules are generally concentrated toward the source centers, while most O- and C-bearing molecules are present both in the center and in the colder envelope. Gas-phase HNCO/CH$_3$OH ratios are tentatively correlated with the ratios of NH$_3$ ice over CH$_3$OH ice in the same lines of sight, which is consistent with new gas-grain model predictions. Hot cores are not required to form complex organic molecules, and source temperature and initial ice composition both seem to affect complex organic distributions toward MYSOs. To quantify the relative impact of temperature and initial conditions requires, however, a larger spatially resolved survey of MYSOs with ice detections., Comment: Accepted for publication by A&A, 28 pages in referee format, 12 figures

SPHEREx (Spectro-Photometer for the History of the Universe, Epoch of Reionization, and Ices Explorer) ( http://spherex.caltech.edu ) is a proposed all-sky spectroscopic survey satellite designed to address all three science goals in NASA's Astrophysics Division: probe the origin and destiny of our Universe; explore whether planets around other stars could harbor life; and explore the origin and evolution of galaxies. SPHEREx will scan a series of Linear Variable Filters systematically across the entire sky. The SPHEREx data set will contain R=40 spectra fir 0.75$<\lambda<$4.1$\mu$m and R=150 spectra for 4.1$<\lambda<$4.8$\mu$m for every 6.2 arc second pixel over the entire-sky. In this paper, we detail the extra-galactic and cosmological studies SPHEREx will enable and present detailed systematic effect evaluations. We also outline the Ice and Galaxy Evolution Investigations., Comment: 38 pages, 25 plots, 5 tables, for additional details, see http://spherex.caltech.edu , some figures updated, minor edits, extended discussion of the Ice and Galaxy Evolution Investigations

Core accretion models of massive star formation require the existence of stable massive starless cores, but robust observational examples of such objects have proven elusive. We report subarcsecond-resolution SMA 1.3 mm, 1.1 mm, and 0.88 mm and VLA 1.3 cm observations of an excellent massive starless core candidate, G11.92-0.61-MM2, initially identified in the course of studies of GLIMPSE Extended Green Objects (EGOs). Separated by ~7.2" from the nearby MM1 protostellar hot core, MM2 is a strong, compact dust continuum source (submillimeter spectral index alpha=2.6+/-0.1), but is devoid of star formation indicators. In contrast to MM1, MM2 has no masers, no centimeter continuum, and no (sub)millimeter wavelength line emission in ~24 GHz of bandwidth observed with the SMA, including N2H+(3-2), HCO+(3-2), and HCN(3-2). Additionally, there is no evidence for an outflow driven by MM2. The (sub)millimeter spectral energy distribution (SED) of MM2 is best fit with a dust temperature of ~17-19 K and luminosity of ~5-7 L_sun. The combined physical properties of MM2, as inferred from its dust continuum emission, are extreme: M>30 M_sun within a radius<1000 AU, N(H2)>10^25 cm^-2 and n(H2)>10^9 cm^-3. Comparison of the molecular abundance limits derived from our SMA observations with gas-grain chemical models indicates that extremely dense (n(H)>>10^8 cm^-3), cold (<20 K) conditions are required to explain the lack of observed (sub)millimeter line emission, consistent with the dust continuum results. Our data suggest that G11.92-0.61-MM2 is the best candidate for a bonafide massive prestellar core found to date, and a promising target for future, higher-sensitivity observations., Comment: ApJ Letters, accepted. 19 pages including 3 figures and 2 tables

Identifying the source of Earth's water is central to understanding the origins of life-fostering environments and to assessing the prevalence of such environments in space. Water throughout the solar system exhibits deuterium-to-hydrogen enrichments, a fossil relic of low-temperature, ion-derived chemistry within either (i) the parent molecular cloud or (ii) the solar nebula protoplanetary disk. Utilizing a comprehensive treatment of disk ionization, we find that ion-driven deuterium pathways are inefficient, curtailing the disk's deuterated water formation and its viability as the sole source for the solar system's water. This finding implies that if the solar system's formation was typical, abundant interstellar ices are available to all nascent planetary systems., Comment: 33 pages, 7 figures including main text and supplementary materials. Published in Science

(abridged) [...] Methods: In a continued study of the molecular core population of the Pipe Nebula, we present a molecular-line survey of 52 cores. Previous research has shown a variety of different chemical evolutionary stages among the cores. Using the Mopra radio telescope, we observed the ground rotational transitions of HCO+, H13CO+, HCN, H13CN, HNC, and N2H+. These data are complemented with near-infrared extinction maps to constrain the column densities, effective dust temperatures derived from Herschel data, and NH3-based gas kinetic temperatures. Results: The target cores are located across the nebula, span visual extinctions between 5 and 67 mag, and effective dust temperatures (averaged along the lines of sight) between 13 and 19 K. The extinction-normalized integrated line intensities, a proxy for the abundance in constant excitation conditions of optically thin lines, vary within an order of magnitude for a given molecule. The effective dust temperatures and gas kinetic temperatures are correlated, but the effective dust temperatures are consistently higher than the gas kinetic temperatures. Combining the molecular line and temperature data, we find that N2H+ is only detected toward the coldest and densest cores while other lines show no correlation with these core properties. Conclusions: Within this large sample, N2H+ is the only species to exclusively trace the coldest and densest cores, in agreement with chemical considerations. In contrast, the common high-density tracers HCN and HNC are present in a majority of cores, demonstrating the utility of these molecules to characterize cores over a large range of extinctions. The correlation between the effective dust temperatures and the gas kinetic temperatures suggests that the former are dominated by dust that is both dense and thermodynamically coupled to the dense gas traced by NH3. [...], Comment: A&A, in press

UV ice photodesorption is an important non-thermal desorption pathway in many interstellar environments that has been invoked to explain observations of cold molecules in disks, clouds and cloud cores. Systematic laboratory studies of the photodesorption rates, between 7 and 14 eV, from CO:N2 binary ices, have been performed at the DESIRS vacuum UV beamline of the synchrotron facility SOLEIL. The photodesorption spectral analysis demonstrates that the photodesorption process is indirect, i.e. the desorption is induced by a photon absorption in sub-surface molecular layers, while only surface molecules are actually desorbing. The photodesorption spectra of CO and N2 in binary ices therefore depend on the absorption spectra of the dominant species in the subsurface ice layer, which implies that the photodesorption efficiency and energy dependence are dramatically different for mixed and layered ices compared to pure ices. In particular, a thin (1-2 ML) N2 ice layer on top of CO will effectively quench CO photodesorption, while enhancing N2 photodesorption by a factors of a few (compared to the pure ices) when the ice is exposed to a typical dark cloud UV field, which may help to explain the different distributions of CO and N2H+ in molecular cloud cores. This indirect photodesorption mechanism may also explain observations of small amounts of complex organics in cold interstellar environments., Comment: 21 pages 5 figures

Ultraviolet photodesorption of molecules from icy interstellar grains can explain observations of cold gas in regions where thermal desorption is negligible. This non-thermal desorption mechanism should be especially important where UV fluxes are high. N2 and O2 are expected to play key roles in astrochemical reaction networks, both in the solid state and in the gas phase. Measurements of the wavelength-dependent photodesorption rates of these two infrared-inactive molecules provide astronomical and physical-chemical insights into the conditions required for their photodesorption. Tunable radiation from the DESIRS beamline at the SOLEIL synchrotron in the astrophysically relevant 7 to 13.6 eV range is used to irradiate pure N2 and O2 thin ice films. Photodesorption of molecules is monitored through quadrupole mass spectrometry. Absolute rates are calculated by using the well-calibrated CO photodesorption rates. Strategic N2 and O2 isotopolog mixtures are used to investigate the importance of dissociation upon irradiation. N2 photodesorption mainly occurs through excitation of the b^1Pi_u state and subsequent desorption of surface molecules. The observed vibronic structure in the N2 photodesorption spectrum, together with the absence of N3 formation, supports that the photodesorption mechanism of N2 is similar to CO, i.e., an indirect DIET (Desorption Induced by Electronic Transition) process without dissociation of the desorbing molecule. In contrast, O2 photodesorption in the 7 - 13.6 eV range occurs through dissociation and presents no vibrational structure. Photodesorption rates of N2 and O2 integrated over the far-UV field from various star-forming environments are lower than for CO. Rates vary between 10E-3 and 10E-2 photodesorbed molecules per incoming photon., Comment: 7 pages, 5 figures, published in A&A

Infrared photometry and spectroscopy (1-25 um) of background stars reddened by the Lupus molecular cloud complex are used to determine the properties of the grains and the composition of the ices before they are incorporated into circumstellar envelopes and disks. H2O ices form at extinctions of Ak=0.25+/-0.07 mag (Av=2.1+/-0.6). Such a low ice formation threshold is consistent with the absence of nearby hot stars. Overall, the Lupus clouds are in an early chemical phase. The abundance of H2O ice (2.3+/-0.1*10^-5 relative to Nh) is typical for quiescent regions, but lower by a factor of 3-4 compared to dense envelopes of YSOs. The low solid CH3OH abundance (<3-8% relative to H2O) indicates a low gas phase H/CO ratio, which is consistent with the observed incomplete CO freeze out. Furthermore it is found that the grains in Lupus experienced growth by coagulation. The mid-infrared (>5 um) continuum extinction relative to Ak increases as a function of Ak. Most Lupus lines of sight are well fitted with empirically derived extinction curves corresponding to Rv~ 3.5 (Ak=0.71) and Rv~5.0 (Ak=1.47). For lines of sight with Ak>1.0 mag, the tau9.7/Ak ratio is a factor of 2 lower compared to the diffuse medium. Below 1.0 mag, values scatter between the dense and diffuse medium ratios. The absence of a gradual transition between diffuse and dense medium-type dust indicates that local conditions matter in the process that sets the tau9.7/Ak ratio. This process is likely related to grain growth by coagulation, as traced by the A7.4/Ak continuum extinction ratio, but not to ice mantle formation. Conversely, grains acquire ice mantles before the process of coagulation starts., Comment: Accepted for publication in the ApJ on 29 August 2013

Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated nanocrystals. It is found that fully and partially chlorinated nanocrystals are stable, and have higher electron affinity, higher ionization energy and lower optical absorption energy threshold. As the hydrogenated silicon nanocrystals, chlorinated silicon nanocrystals doped with phosphorus or boron require a high activation energy to transfer an electron or hole, respectively, to undoped silicon nanocrystals. The electronic levels of surface dangling bonds are similar for both types of surface passivation, although in the chlorinated silicon nanocrystals some fall outside the narrower energy gap.

The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C44. Using state-of-the-art density functional calculations, we provide the first complete determination of their elastic constants and exfoliation energies. We show that stacking misorientations lead to a severe lowering of C44 of at least one order of magnitude. The lower exfoliation energy and the lower C44 (more bending modes) suggest that flakes with random stacking should be easier to exfoliate than the ones with perfect or rhombohedral stacking. We also predict ultralow friction behaviour in turbostratic graphitic systems., Comment: 7 pages, 6 figures

We improve and subsume the conditions of Johansson and \"Oberg [18] and Berbee [2] for uniqueness of a g-measure, i.e., a stationary distribution for chains with complete connections. In addition, we prove that these unique g-measures have Bernoulli natural extensions. In particular, we obtain a unique g-measure that has the Bernoulli property for the full shift on finitely many states under any one of the following additional assumptions. (1) $$\sum_{n=1}^\infty (\var_n \log g)^2<\infty,$$ (2) For any fixed $\epsilon>0$, $$\sum_{n=1}^\infty e^{-(\{1}{2}+\epsilon) (\var_1 \log g+...+\var_n \log g)}=\infty,$$ (3) $$\var_n \log g=\ordo{\{1}{\sqrt{n}}}, \quad n\to \infty.$$ That the measure is Bernoulli in the case of (1) is new. In (2) we have an improved version of Berbee's condition (concerning uniqueness and Bernoullicity) [2], allowing the variations of log g to be essentially twice as large. Finally, (3) is an example that our main result is new both for uniqueness and for the Bernoulli property. We also conclude that we have convergence in the Wasserstein metric of the iterates of the adjoint transfer operator to the g-measure.

We prove a multifractal formalism for Birkhoff averages of continuous functions in the case of some non-uniformly hyperbolic maps, which includes interval examples such as the Manneville--Pomeau map., Comment: 19 pages. We have corrected some typographical errors and clarified a few points

In this paper we study the one-sided shift operator on a state space defined by a finite alphabet. Using a scheme developed by Walters [13], we prove that the sequence of iterates of the transfer operator converges under square summability of variations of the g-function, a condition which gave uniqueness of a g-measure in [7]. We also prove uniqueness of so-called G-measures, introduced by Brown and Dooley [2], under square summability of variations., Comment: 8 pages

In this paper we present a new approach to studying g-measures which is based upon local absolute continuity. We extend the result in [11] that square summability of variations of g-functions ensures uniqueness of g-measures. The first extension is to the case of countably many symbols. The second extension is to some cases where $g \geq 0$, relaxing the earlier requirement in [11] that inf g>0., Comment: 11 pages