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At least 73 records · Page 4

The Volatile Composition of the Inner Coma of Comet 46P/Wirtanen: Coordinated Observations Using iSHELL at the NASA-IRTF and Keck/NIRSPEC-2

The 2018 perihelion passage of comet 46P/Wirtanen afforded an opportunity to measure the abun-dances and spatial distributions of coma volatiles in a Jupiter-family comet with exceptional spatialresolution for several weeks surrounding its closest approach to Earth (∆min∼0.078 au on UT Decem-ber 16). We conducted near-infrared spectroscopic observations of 46P/Wirtanen using iSHELL at theNASA Infrared Telescope Facility on UT 2018 December 18 in direct coordination with observations using the newly upgraded NIRSPEC-2 instrument at the W. M. Keck Observatory, and securely de-tected fluorescent emission from CH3OH, C2H6, and H2O. This coordinated campaign utilizing the twopremier near-infrared facilities in the northern hemisphere enabled us to sample distinct projections ofthe coma into the plane of the sky simultaneously, and provided an unprecedented view into the innercoma of 46P/Wirtanen near closest approach. We report rotational temperatures, production rates,and abundance ratios (i.e., mixing ratios) for all sampled species and compare ouriSHELLresultsto simultaneous (or near-simultaneous) measurements taken with NIRSPEC-2. We demonstrate theextraordinary synergy of coordinated measurements using iSHELL and NIRSPEC-2, and advocate forfuture cometary studies that jointly leverage the capabilities of these two facilities.

Molecular spectroscopy;↗

Data-Driven Discovery of Linear Molecular Probes with Optimal Selective Affinity for PFAS in Water

Approaches to tackle the wide and growing variety of highly persistent per- and polyfluoroalkyl substances (PFAS) are of pressing global need because of their detrimental human health effects, such as cancer, birth defects, and hormone imbalance. Sensitive, selective, and easy-to-use real-time sensors to monitor and detect PFAS and sorbents to extract them are critical to meeting government-mandated environmental concentrations. In this work, we combine all-atom molecular dynamics simulations, enhanced sampling, deep representational learning, and Bayesian optimization to perform high-throughput virtual screening for highly sensitive and selective molecular probes. Our molecular design space consists of 3850 linear hydrocarbon chains with varying degrees of halogenation with and without amine- and phosphine-based headgroups. By employing a data-driven search process, we efficiently explore the molecular design space to optimize the sensitivity to perfluorooctanesulfonic acid (PFOS) as a prototypical PFAS analyte and selectivity relative to a sodium dodecyl sulfate (SDS) interferent. We calculate 504 Gibbs free energies of probe-analyte and probe-interferent interactions and identify probes with PFOS association free energies of up to (-ΔG PFOS ) = 9.8 ± 0.2 kJ/mol and selectivities relative to SDS of (-ΔΔG PFOS–SDS ) = 3.1 ± 1.5 kJ/mol. A C 11 Br 23 P(CH 3 ) 2 probe containing 11 backbone brominated carbons and a tertiary phosphine headgroup possesses the most sensitive binding constant to PFOS within the defined search space of K b PFOS = 177.4 ± 12.7, and a semibrominated probe C 5 H 11 C 7 Br 14 N(CH 3 ) 2 containing 12 backbone carbons and a tertiary amine headgroup possesses the highest selectivity relative to SDS of K b PFOS /K b SDS = 4.6 ± 1.7. A retrospective analysis of our data to extract interpretable design rules reveals that the sensitivity of linear hydrogenated probes increases by approximately 1 kJ/mol per C–C bond. The addition or removal of halogen atoms and amine or phosphine headgroups produces nonmonotonic changes in both sensitivity and selectivity with changes to the sensitivity of up to 2.5 kJ/mol. Finally, this work places empirical limitations on the performance of a wide range of linear probes for PFOS detection and offers a generic strategy for high-throughput computational screening to promote selective and sensitive binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Volatile Composition of the Inner Coma of Comet 46P/Wirtanen: Coordinated Observations Using iSHELL at the NASA-IRTF and Keck/NIRSPEC-2

The 2018 perihelion passage of comet 46P/Wirtanen afforded an opportunity to measure the abundances andspatial distributions of coma volatiles in a Jupiter-family comet with exceptional spatial resolution for severalweeks surrounding its closest approach to Earth(Δmin∼0.078 au on UT December 16). We conducted near-infrared spectroscopic observations of 46P/Wirtanen using iSHELL at the NASA Infrared Telescope Facility onUT 2018 December 18 in direct coordination with observations using the newly upgraded NIRSPEC-2 instrumentat the W. M. Keck Observatory, and securely detectedfluorescent emission from CH3OH, C2H6, and H2O. Thiscoordinated campaign utilizing the two premier near-infrared facilities in the northern hemisphere enabled us tosample distinct projections of the coma into the plane of the sky simultaneously, and provided an unprecedentedview into the inner coma of 46P/Wirtanen near closest approach. We report rotational temperatures, productionrates, and abundance ratios(i.e., mixing ratios)for all sampled species and compare our iSHELL results tosimultaneous(or near-simultaneous)measurements taken with NIRSPEC-2. We demonstrate the extraordinarysynergy of coordinated measurements using iSHELL and NIRSPEC-2, and advocate for future cometary studiesthat jointly leverage the capabilities of these two facilities.

Nathaniel X Roth↗

The Volatile Composition of the Inner Coma of Comet 46P/Wirtanen: Coordinated Observations Using iSHELL at the NASA-IRTF and Keck/NIRSPEC-2

The 2018 perihelion passage of comet 46P/Wirtanen afforded an opportunity to measure the abundances and spatial distributions of coma volatiles in a Jupiter-family comet with exceptional spatial resolution for several weeks surrounding its closest approach to Earth (Δ(min) ~0.078 au on UT December 16). We conducted near-infrared spectroscopic observations of 46P/Wirtanen using iSHELL at the NASA Infrared Telescope Facility on UT 2018 December 18 in direct coordination with observations using the newly upgraded NIRSPEC-2 instrument at the W. M. Keck Observatory, and securely detected fluorescent emission from CH3OH, C2H6, and H2O. This coordinated campaign utilizing the two premier near-infrared facilities in the northern hemisphere enabled us to sample distinct projections of the coma into the plane of the sky simultaneously, and provided an unprecedented view into the inner coma of 46P/Wirtanen near closest approach. We report rotational temperatures, production rates, and abundance ratios (i.e., mixing ratios) for all sampled species and compare our iSHELL results to simultaneous (or near-simultaneous) measurements taken with NIRSPEC-2. We demonstrate the extraordinary synergy of coordinated measurements using iSHELL and NIRSPEC-2, and advocate for future cometary studies that jointly leverage the capabilities of these two facilities.

Nathaniel X. Roth↗

Modeling optical systematics for the Taurus CMB experiment

We simulate a variety of optical systematics for Taurus, a balloon-borne cosmic microwave background (CMB) polarisation experiment, to assess their impact on large-scale E-mode polarisation measurements and constraints of the optical depth to reionisation τ. We model a one-month flight of Taurus from Wanaka, New Zealand aboard a super-pressure balloon (SPB). We simulate night-time scans of both the CMB and dust foregrounds in the 150 GHz band, one of Taurus's four observing bands. We consider a variety of possible systematics that may affect Taurus's observations, including non-gaussian beams, pointing reconstruction error, and half-wave plate (HWP) non-idealities. For each of these, we evaluate the residual power in the difference between maps simulated with and without the systematic, and compare this to the expected signal level corresponding to Taurus's science goals. Our results indicate that most of the HWP-related systematics can be mitigated to be smaller than sample variance by calibrating with Planck's TT spectrum and using an achromatic HWP model, with a preference for five layers of sapphire to ensure good systematic control. However, additional beam characterization will be required to mitigate far-sidelobe pickup from dust on larger scales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

On Infrared Excesses Associated with Li-Rich K Giants

Infrared (IR) excesses around K-type red giants (RGs) have previously been discovered using Infrared Astronomy Satellite (IRAS) data, and past studies have suggested a link between RGs with overabundant lithium and IR excesses, implying the ejection of circumstellar shells or disks. We revisit the question of IR excesses around RGs using higher spatial resolution IR data, primarily from the Wide-field Infrared Survey Explorer. Our goal was to elucidate the link between three unusual RG properties: fast rotation, enriched lithium, and IR excess. Our sample of RGs includes those with previous IR detections, a sample with well-defined rotation and lithium abundance measurements with no previous IR measurements, and a large sample of RGs asserted to be lithium-rich in the literature; we have 316 targets thought to be K giants, about 40% of which we take to be Li-rich. In 24 cases with previous detections of IR excess at low spatial resolution, we believe that source confusion is playing a role, in that either (a) the source that is bright in the optical is not responsible for the IR flux, or (b) there is more than one source responsible for the IR flux as measured in IRAS. We looked for IR excesses in the remaining sources, identifying 28 that have significant IR excesses by approximately 20 micrometers (with possible excesses for 2 additional sources). There appears to be an intriguing correlation in that the largest IR excesses are all in Li-rich K giants, though very few lithium-rich K giants have IR excesses (large or small). These largest IR excesses also tend to be found in the fastest rotators. There is no correlation of IR excess with the carbon isotopic ratio, 12C/13C. IR excesses by 20 micrometers, though relatively rare, are at least twice as common among our sample of lithium-rich K giants. If dust shell production is a common by-product of Li enrichment mechanisms, these observations suggest that the IR excess stage is very short-lived, which is supported by theoretical calculations. Conversely, the lithium-enrichment mechanism may only occasionally produce dust, and an additional parameter (e.g., rotation) may control whether or not a shell is ejected.

Li-rich↗

NR-150 adhesive development

A polyimide precursor adhesive solution, code-named NR-056X, was developed. It reproducibly gives low void, high strength bond lines at both room temperature and 589K (600 F) using either titanium or graphite/polyimide composite adherends having 12.7 mm (1/2 in.) overlaps. Lap shear samples prepared using this adhesive and composite adherends based on graphite/NR-150B2 were shown to have a high degree of resistance to such adverse environments as air at 589K (600 F), high humidity, methyl ethyl ketone and jet fuel. Bond line toughness was illustrated by the complete resistance to cracking in the wedge-crack propagation test. The available evidence indicates that wide area composite to composite or composite to metal bonding should be feasible.

Blatz, P. S.↗

Bayesian Spatially Varying Multi-Regularization Image Deblurring

Many scientific experiments such as those found in astronomy, geology, microbiology, and X-ray radiography require the use of high-energy instruments to capture images. Since blur and noise are inevitably present in any imaging system, the images must be \deblurred" to extract the full information content. Mathematically, image deblurring is an ill-posed inverse problem that requires regularization. The regularization, in turn, has a large effect on the deblurred image: different regularization strengths, and types, lead to drastically different reconstructions. Moreover, many images contain a mixture of smooth and sharp features which suggests the use of multi-regularization, i.e., varying the type of regularization (e.g. Tikhonov or total variation) across the image. We address these issues by formulating the image deblurring problem within a hierarchical Bayesian framework in which we spatially adapt the strength of the regularization and also vary the regularization type across the image. In this way, the image itself, along with corresponding regularization strength at each pixel, are described jointly by a posterior distribution which we can sample by Markov chain Monte Carlo (MCMC) methods. We illustrate our techniques on simplified test problems and apply them to high-energy X-ray images taken at the Nevada National Security Site. Numerical tests show that our new method is robustly applicable and increases the quality of the image reconstruction when compared to other (Bayesian) methods.

97 MATHEMATICS AND COMPUTING↗

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, the main viral infection machinery. Our workflow enables more efficient investigation of spike dynamics in a variety of complex environments, including within a complete SARS-CoV-2 viral envelope simulation, which contains 305 million atoms and shows strong scaling on ORNL Summit using NAMD. We present several novel scientific discoveries, including the elucidation of the spike’s full glycan shield, the role of spike glycans in modulating the infectivity of the virus, and the characterization of the flexible interactions between the spike and the human ACE2 receptor. We also demonstrate how AI can accelerate conformational sampling across different systems and pave the way for the future application of such methods to additional studies in SARS-CoV-2 and other molecular systems.

59 BASIC BIOLOGICAL SCIENCES↗

Controls on Soil Organic Matter Degradation and Subsequent Greenhouse Gas Emissions Across a Permafrost Thaw Gradient in Northern Sweden

Warming-induced permafrost thaw could enhance microbial decomposition of previously stored soil organic matter (SOM) to carbon dioxide (CO 2 ) and methane (CH 4 ), one of the most significant potential feedbacks from terrestrial ecosystems to the atmosphere in a changing climate. The environmental parameters regulating microbe-organic matter interactions and greenhouse gas (GHG) emissions in northern permafrost peatlands are however still largely unknown. The objective of this work is to understand controls on SOM degradation and its impact on porewater GHG concentrations across the Stordalen Mire, a thawing peat plateau in Northern Sweden. Here, we applied high-resolution mass spectrometry to characterize SOM molecular composition in peat soil samples from the active layers of a Sphagnum-dominated bog and rich fen sites in the Mire. Microbe-organic matter interactions and porewater GHG concentrations across the thaw gradient were controlled by aboveground vegetation and soil pH. An increasingly high abundance of reduced organic compounds experiencing greater humification rates due to enhanced microbial activity were observed with increasing thaw, in parallel with higher CH 4 and CO 2 porewater concentrations. Bog SOM however contained more Sphagnum-derived phenolics, simple carbohydrates, and organic- acids. The low degradation of bog SOM by microbial communities, the enhanced SOM transformation by potentially abiotic mechanisms, and the accumulation of simple carbohydrates in the bog sites could be attributed in part to the low pH conditions of the system associated with Sphagnum mosses. We show that Gibbs free energy of C half reactions based on C oxidation state for OM can be used as a quantifiable measure for OM decomposability and quality to enhance current biogeochemical models to predict C decomposition rates. We found a direct association between OM chemical diversity and δ 13 C-CH 4 in peat porewater; where higher substrate diversity was positively correlated with enriched δ 13 C-CH 4 in fen sites. Oxidized sulfur-containing compounds, produced by Sphagnum, were further hypothesized to control GHG emissions by acting as electron acceptors for a sulfate-reducing electron transport chain, inhibiting methanogenesis in peat bogs. These results suggest that warming-induced permafrost thaw might increase organic matter lability, in subset of sites that become wetlands, and shift biogeochemical processes toward faster decomposition with an increasing proportion of carbon released as CH 4 .

54 ENVIRONMENTAL SCIENCES↗

Automated measurement of polarized bidirectional reflectance

An Automated Bidirectional Reflection Acquisition Measurement System (ABRAMS) has been constructed to facilitate measurement of bidirectional reflectance from soil and vegetative samples in the laboratory. The system illuminates a sample with linearly-polarized laser light, lambda = 632.8 nm, and measures the like- and cross-polarized scattered intensities over half a hemisphere. System design and polarized bidirectional reflectance measurements from a soil sample and SiO2 spherical particles are discussed in this work. It is shown that polarization information in the plane of incidence is useful for identifying certain scattering mechanisms associated with soil reflectance. This is because the like-polarized intensity, Ivv, is influenced by single-scattered light and the cross-polarized intensity, IHv, is strongly influenced by multiple-scattered light. For example, comparable levels of Ivv and IHv indicated that the reflectance of soils, is dominated by significant multiple scattering because single scattering causes minimal depolarization in the plane of incidence.

Gibbs, Daniel P.↗

Machine learning enabled discovery of superhard and ultrahard carbon polymorphs

The demand for multifunctional materials has motivated the move from near-equilibrium materials to metastable i.e. out-of-equilibrium phases that can meet several desired target properties. The search for such metastable phases with exotic properties is non-trivial and often serendipitous. Inverse design approaches based on evolutionary search have been powerful tools, but such traditional searches have focused on identifying primarily stable and metastable materials with the lowest enthalpy. The inverse design of materials, with a focus on a desired property such as, for example, hardness is a challenging task because of the expensive computational cost involved in sampling multiple structures. The recent advances in machine learning have brought new powerful AI techniques to the forefront which can potentially revolutionize the inverse design and discovery of materials, especially metastable phases capable of meeting multifunctionality. Here, in this work, we develop and apply an automated reinforcement learning workflow for inverse design that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the superhard and ultrahard metastable phases of Carbon. We demonstrate an automatic machine learning based inverse design workflow to map new undiscovered metastable states ranging from near equilibrium to those far-from-equilibrium that satisfy multiple property objectives, specifically bulk moduli, shear moduli and hardness. We create a comprehensive library of carbon stable and metastable phases with varying hardness and subsequently shortlist 10 top performing candidate carbon structures, including two newly reported phases, based on their hardness and characterize their temperature dependent mechanical properties. A neural network model is built using featurization of allotropes of carbon to predict the quasi-harmonic Gibbs free energies. The Gibbs free energies of the top performing phases are analyzed to get an estimate of the experimental synthesizability of these superhard and ultrahard carbon phases. In general, we show using machine learning based inverse design approaches how hitherto inaccessible metastable states can be identified and potentially synthesized to meet the demand for multifunctional materials.

Balasubramanian, Karthik [Univ. of Illinois, Chica↗

High-pressure phase diagram of beryllium from ab initio free-energy calculations

In this report we use first-principles molecular dynamics simulations coupled with the thermodynamic integration method to study the hexagonal close-packed (hcp) to body-centered cubic (bcc) transition and melting of beryllium up to a pressure of 1600 GPa. We derive the melting line by equating solid and liquid Gibbs free energies and represent it by a Simon-Glatzel fit T m = 1564 K [1 + P/(15.6032 GPa)] 0.383 , which is in good agreement with previous two-phase simulations <6000 K. We also derive the hcp-bcc solid-solid phase boundary and show that the quasiharmonic approximation underestimates the stability of the hcp structure, predicting lower transition pressures between hcp and bcc phases. Our results are consistent with the stability regime predicted by the phonon quasiparticle method. We also predict that the hcp-bcc-liquid triple point is located at 164.7 GPa and 4314 K. In addition, we compute the shock Hugoniot curve and show that it is in good agreement with experiments, intersecting our derived melting curve at ~235 GPa and 4900 K. Finally, we make predictions for future ramp compression experiments. Starting with an isentropic compression of the liquid, we predict the path to intersect the melting line at low pressure and temperature, then to continue along the melting line over a large temperature interval of 7000 K as the sample remains in the mixed solid-liquid state before it enters the solid phase.

36 MATERIALS SCIENCE↗

First Comet Observations with NIRSPEC-2 at Keck: Outgassing Sources of Parent Volatiles and Abundances Based on Alternative Taxonomic Compositional Baselines in 46P/Wirtanen

A major upgrade to the NIRSPEC instrument at the Keck II telescope was successfully completed in time for near-infrared spectroscopic observations of comet 46P/Wirtanen during its exceptionally close flyby of Earth in 2018 December. These studies determined the abundances of several volatiles, including C2H2, C2H6, CH3OH, NH3, HCN, H2CO, and H2O. Long-slit spatial distributions of gas rotational temperature and column density are diagnostic for the presence of icy grains in the coma and understanding if different volatiles are associated with common or distinct outgassing sources. These spatial distributions suggest that C2H2, C2H6, and HCN have a common outgassing source, whereas H2O and CH3OH have additional, more extended sources. The synergy of these findings with observations by space missions (Rosetta and EPOXI) motivates continuing studies to address whether or not C2H6, C2H2, and HCN have a common source of release (plausibly associated with CO2) in a larger sample of comets and whether systematic differences exist in the release of these species compared to H2O and CH3OH. Abundances of volatiles are reported relative to H2O, as traditionally done, as well as C2H6. While not unique, the choice of C2H6 demonstrates the value of extending the chemical taxonomy of parent volatiles in comets toward additional compositional "baselines" and, importantly, closer integration between coma abundances and the underlying volatile associations as revealed by spatial distributions. Our findings on composition and sources of outgassing include information relevant to future evaluations of 46P/Wirtanen as a prospective spacecraft target.

Boncho P. Bonev↗

A Monte Carlo Approach to Approximating the Effects of Pore Geometry on the Phase Behavior of Soil Freezing

Abstract Freezing in porous media is associated with a host of dynamic phenomena that stem from the presence and mobility of premelted liquid at subzero temperatures. Accurate assessments of the progressive liquid‐ice phase transition is required for predictive models of frost damage, glacier‐till coupling, and many other cold regions processes, as well as for evaluating the capacity for water storage in near‐surface extraterrestrial environments. We use a Monte Carlo approach to sample the pore space in a synthetic 3D packing of poly‐dispersed spherical particles and evaluate local geometrical constraints that allow us to assess changes in the relative proportions of pore fluid and ice. By approximating the phase boundary geometry in fine‐grained pores while considering both the curvature of the liquid‐ice interface and wetting interactions with matrix particles, our model predicts changes in phase equilibrium in granular media over a broad temperature range, where present accounting for the colligative effects of chloride and perchlorate solutes. In addition to formulating the constitutive behavior needed to better understand properties and processes in frozen soils, our results also provide insight into other aspects of phase equilibria in porous media, including the formation of methane hydrates in permafrost and marine sediments, and the partitioning between liquid water and vapor in the vadose zone.

54 ENVIRONMENTAL SCIENCES↗

A Systematic Exploration of Kilonova Candidates from Neutron Star Mergers during the Third Gravitational-wave Observing Run

We present a comprehensive analysis of 653 optical candidate counterparts reported during the third gravitational-wave (GW) observing run. Our sample concentrates on candidates from the 15 events (published in GWTC-2, GWTC-3, or not retracted on GraceDB) that had a >1% chance of including a neutron star in order to assess their viability as true kilonovae. In particular, we leverage tools available in real time, including pre-merger detections and cross-matching with catalogs (i.e., point-source, variable-star, quasar and host-galaxy redshift data sets), to eliminate 65% of candidates in our sample. We further employ spectroscopic classifications, late-time detections, and light-curve behavior analyses and conclude that 66 candidates remain viable kilonovae. These candidates lack sufficient information to determine their classifications, and the majority would require luminosities greater than that of AT 2017gfo. Pre-merger detections in public photometric survey data and comparison of cataloged host-galaxy redshifts with the GW event distances are critical to incorporate into vetting procedures, as these tools eliminated >20% and >30% of candidates, respectively. We expect that such tools that leverage archival information will significantly reduce the strain on spectroscopic and photometric follow-up resources in future observing runs. Finally, we discuss the critical role prompt updates from GW astronomers to the EM community play in reducing the number of candidates requiring vetting.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA GeneLab Concept of Operations

NASA's GeneLab aims to greatly increase the number of scientists that are using data from space biology investigations on board ISS, emphasizing a systems biology approach to the science. When completed, GeneLab will provide the integrated software and hardware infrastructure, analytical tools and reference datasets for an assortment of model organisms. GeneLab will also provide an environment for scientists to collaborate thereby increasing the possibility for data to be reused for future experimentation. To maximize the value of data from life science experiments performed in space and to make the most advantageous use of the remaining ISS research window, GeneLab will apply an open access approach to conducting spaceflight experiments by generating, and sharing the datasets derived from these biological studies in space.Onboard the ISS, a wide variety of model organisms will be studied and returned to Earth for analysis. Laboratories on the ground will analyze these samples and provide genomic, transcriptomic, metabolomic and proteomic data. Upon receipt, NASA will conduct data quality control tasks and format raw data returned from the omics centers into standardized, annotated information sets that can be readily searched and linked to spaceflight metadata. Once prepared, the biological datasets, as well as any analysis completed, will be made public through the GeneLab Space Bioinformatics System webb as edportal. These efforts will support a collaborative research environment for spaceflight studies that will closely resemble environments created by the Department of Energy (DOE), National Center for Biotechnology Information (NCBI), and other institutions in additional areas of study, such as cancer and environmental biology. The results will allow for comparative analyses that will help scientists around the world take a major leap forward in understanding the effect of microgravity, radiation, and other aspects of the space environment on model organisms. These efforts will speed the process of scientific sharing, iteration, and discovery.

Space Life Science↗

En Route to Destruction: the Evolution in Composition of Ices in Comet D 2012 S1 (ISON) Between 1.2 and 0.34 Au from the Sun as Revealed at Infrared Wavelengths

We report production rates for H2O and eight trace molecules (CO, C2H6, CH4, CH3OH, NH3, H2CO, HCN, C2H2) in the dynamically new, Sun-grazing Comet C2012 S1 (ISON), using high-resolution spectroscopy at Keck II and the NASA IRTF on 10pre-perihelion dates encompassing heliocentric distances Rh1.210.34 AU. Measured water production rates spanned two orders of magnitude, consistent with a long-term heliocentric power law Q(H2O) Rh-3.10.1). Abundance ratios for CO, C2H6, and CH4 with respect to H2O remained constant with Rh and below their corresponding mean values measured among a dominant sample of Oort Cloud comets. CH3OH was also depleted for Rh 0.5 AU, but was closer to its mean value for Rh0.5 AU. The remaining four molecules exhibited higher abundance ratios within 0.5 AU: for Rh 0.8 AU, NH3 and C2H2 were consistent with their mean values while H2CO and HCN were depleted. For Rh 0.5 AU, all four were enriched, with NH3, H2CO, and HCN increasing most. Spatial profiles of gas emission in ISON consistently peaked sunward of the dust continuum, which was asymmetric antisunward and remained singly peaked for all observations. NH3 within 0.5 AU showed a broad spatial distribution, possibly indicating its release in the coma provided that optical depth effects were unimportant. The column abundance ratio NH2H2O at 0.83 AU was close to the typical NHOH from optical wavelengths, but was higher within 0.5 AU. Establishing its production rate and testing its parentage (e.g., NH3) require modeling of coma outflow.

Disanti, M. A.↗