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At least 757 records · Page 42

Infrared spectroscopic signature of a hydroperoxyalkyl radical (•QOOH)

Infrared (IR) action spectroscopy is utilized to characterize a prototypical carbon-centered hydroperoxyalkyl radical (•QOOH) transiently formed in the oxidation of volatile organic compounds. The •QOOH radical formed in isobutane oxidation, 2-hydroperoxy-2-methylprop-1-yl, •CH 2 (CH 3 ) 2 COOH, is generated in the laboratory by H-atom abstraction from tert-butyl hydroperoxide (TBHP). IR spectral features of jet-cooled and stabilized •QOOH radicals are observed from 2950 to 7050 cm –1 at energies that lie below and above the transition state barrier leading to OH radical and cyclic ether products. The observed •QOOH features include overtone OH and CH stretch transitions, combination bands involving OH or CH stretch and a lower frequency mode, and fundamental OH and CH stretch transitions. Most features arise from a single vibrational transition with band contours well simulated at a rotational temperature of 10 K. In each case, the OH products resulting from unimolecular decay of vibrationally activated •QOOH are detected by UV laser-induced fluorescence. Assignments of observed •QOOH IR transitions are guided by anharmonic frequencies computed using second order vibrational perturbation theory, a 2 + 1 model that focuses on the coupling of the OH stretch with two low-frequency torsions, as well as recently predicted statistical •QOOH unimolecular decay rates that include heavy-atom tunneling. Most of the observed vibrational transitions of •QOOH are readily distinguished from those of the TBHP precursor. Furthermore, the distinctive IR transitions of •QOOH, including the strong fundamental OH stretch, provide a general means for detection of •QOOH under controlled laboratory and real-world conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Un-collimated single-photon imaging system for high-sensitivity small animal and plant imaging

In preclinical single-photon emission computed tomography (SPECT) system development the primary objective has been to improve spatial resolution by using novel parallel-hole or multi-pinhole collimator geometries. Furthermore, such high-resolution systems have relatively poor sensitivity (typically 0.01% to 0.1%). In contrast, a system that does not use collimators can achieve very high-sensitivity. Here we present a high-sensitivity un-collimated detector single-photon imaging (UCD-SPI) system for the imaging of both small animals and plants. This scanner consists of two thin, closely spaced, pixelated scintillator detectors that use NaI(Tl), CsI(Na), or BGO. The performance of the system has been characterized by measuring sensitivity, spatial resolution, linearity, detection limits, and uniformity. With 99m Tc (140 keV) at the center of the field of view (20 mm scintillator separation), the sensitivity was measured to be 31.8% using the NaI(Tl) detectors and 40.2% with CsI(Na). The best spatial resolution (FWHM when the image formed as the geometric mean of the two detector heads, 20 mm scintillator separation) was 19.0 mm for NaI(Tl) and 11.9 mm for CsI(Na) at 140 keV, and 19.5 mm for BGO at 1116 keV, which is somewhat degraded compared to the cm-scale resolution obtained with only one detector head and a close source. The quantitative accuracy of the system’s linearity is better than 2% with detection down to activity levels of 100 nCi. Two in vivo animal studies (a renal scan using 99m Tc MAG-3 and a thyroid scan with 123 I) and one plant study (a 99m TcO 4 - xylem transport study) highlight the unique capabilities of this UCD-SPI system. From the renal scan, we observe approximately a one thousand-fold increase in sensitivity compared to the Siemens Inveon SPECT/CT scanner. In conclusion, UCD-SPI is useful for many imaging tasks that do not require excellent spatial resolution, such as high-throughput screening applications, simple radiotracer uptake studies in tumor xenografts, dynamic studies where very good temporal resolution is critical, or in planta imaging of radioisotopes at low concentrations.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

SEARCHING FOR NEW {gamma}-RAY BLAZAR CANDIDATES IN THE THIRD PALERMO BAT HARD X-RAY CATALOG WITH WISE

We searched for {gamma}-ray blazar candidates among the 382 unidentified hard X-ray sources of the third Palermo BAT Catalog (3PBC) obtained from the analysis of 66 months of Swift Burst Alert Telescope (BAT) survey data and listing 1586 sources. We adopted a recently developed association method based on the peculiar infrared colors that characterize the {gamma}-ray blazars included in the second catalog of active galactic nuclei detected by the Fermi Large Area Telescope. We used this method exploiting the data of the all-sky survey performed by the Wide-field Infrared Survey Explorer (WISE) to establish correspondences between unidentified 3PBC sources and WISE {gamma}-ray blazar candidates located within the BAT positional uncertainty region at a 99% confidence level. We obtained a preliminary list of candidates for which we analyzed all the available data in the Swift archive to complement the information in the literature and in the radio, infrared, and optical catalogs with the information on their optical-UV and soft X-ray emission. Requiring the presence of radio and soft X-ray counterparts consistent with the infrared positions of the selected WISE sources, as well as a blazar-like radio morphology, we finally obtained a list of 24 {gamma}-ray blazar candidates.

79 ASTRONOMY AND ASTROPHYSICS↗

Neutrino event selection in the MicroBooNE liquid argon time projection chamber using Wire-Cell 3D imaging, clustering, and charge-light matching

An accurate and efficient event reconstruction is required to realize the full scientific capability of liquid argon time projection chambers (LArTPCs). The current and future neutrino experiments that rely on massive LArTPCs create a need for new ideas and reconstruction approaches. Wire-Cell, proposed in recent years, is a novel tomographic event reconstruction method for LArTPCs. The Wire-Cell 3D imaging approach capitalizes on charge, sparsity, time, and geometry information to reconstruct a topology-agnostic 3D image of the ionization electrons prior to pattern recognition. A second novel method, the many-to-many charge-light matching, then pairs the TPC charge activity to the detected scintillation light signal, thus enabling a powerful rejection of cosmic-ray muons in the MicroBooNE detector. A robust processing of the scintillation light signal and an appropriate clustering of the reconstructed 3D image are fundamental to this technique. In this paper, we describe the principles and algorithms of these techniques and their successful application in the MicroBooNE experiment. A quantitative evaluation of the performance of these techniques is presented. Using these techniques, a 95% efficient pre-selection of neutrino charged-current events is achieved with a 30-fold reduction of non-beam-coincident cosmic-ray muons, and about 80% of the selected neutrino charged-current events are reconstructed with at least 70% completeness and 80% purity.

3D imaging↗

A PLANETARY SYSTEM AROUND THE NEARBY M DWARF GJ 667C WITH AT LEAST ONE SUPER-EARTH IN ITS HABITABLE ZONE

We re-analyze 4 years of HARPS spectra of the nearby M1.5 dwarf GJ 667C available through the European Southern Observatory public archive. The new radial velocity (RV) measurements were obtained using a new data analysis technique that derives the Doppler measurement and other instrumental effects using a least-squares approach. Combining these new 143 measurements with 41 additional RVs from the Magellan/Planet Finder Spectrograph and Keck/High Resolution Echelle Spectrometer spectrometers reveals three additional signals beyond the previously reported 7.2 day candidate, with periods of 28 days, 75 days, and a secular trend consistent with the presence of a gas giant (period {approx}10 years). The 28 day signal implies a planet candidate with a minimum mass of 4.5 M{sub Circled-Plus} orbiting well within the canonical definition of the star's liquid water habitable zone (HZ), that is, the region around the star at which an Earth-like planet could sustain liquid water on its surface. Still, the ultimate water supporting capability of this candidate depends on properties that are unknown such as its albedo, atmospheric composition, and interior dynamics. The 75 day signal is less certain, being significantly affected by aliasing interactions among a potential 91 day signal, and the likely rotation period of the star at 105 days detected in two activity indices. GJ 667C is the common proper motion companion to the GJ 667AB binary, which is metal-poor compared to the Sun. The presence of a super-Earth in the HZ of a metal-poor M dwarf in a triple star system supports the evidence that such worlds should be ubiquitous in the Galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗

Spatio-Temporal Analysis of HPC I/O and Connection Data

The HPC system consists of a set of layers of software and hardware for I/O and networking. System logs are helpful resources to understand what is going on in the system. A challenge is that it is non-trivial to analyze the logs maintained in various levels of the stack. Independent analysis might lead to an incomplete conclusion due to the limited coverage of each log. This work takes a comprehensive approach to analysis that incorporates the logs in the multiple layers and components, in order to facilitate the detection of anomalous activities. This research aims to identify and predict potential performance bottlenecks in the HPC system, by capturing the temporal variation patterns from heterogeneous, high-dimensional, and non-linear log data. In this paper, we share our preliminary efforts for spatio-temporal analysis of HPC I/O and connection data, with our initial observations from the analysis of one-week HPC log data sets collected from one of NERSC systems.

Choi, Jinhwan↗

Estimating radiological background using imaging spectroscopy

Optical imaging spectroscopy is investigated as a method to estimate radiological background by spectral identification of soils, sediments, rocks, minerals and building materials derived from natural materials and assigning tabulated radiological emission values to these materials. Radiological airborne surveys are undertaken by local, state and federal agencies to identify the presence of radiological materials out of regulatory compliance. Detection performance in such surveys is determined by (among other factors) the uncertainty in the radiation background; increased knowledge of the expected radiation background will improve the ability to detect low-activity radiological materials. Radiological background due to naturally occurring radiological materials (NORM) can be estimated by reference to previous survey results, use of global 40K, 238U, and 232Th (KUT) values, reference to existing USGS radiation background maps, or by a moving average of the data as it is acquired. Each of these methods has its drawbacks: previous survey results may not include recent changes, the global average provides only a zero-order estimate, the USGS background radiation map resolutions are coarse and are accurate only to 1 km – 25 km sampling intervals depending on locale, and a moving average may essentially low pass filter the data to obscure small changes in radiation counts. Imaging spectroscopy from airborne or spaceborne platforms can offer higher resolution identification of materials and background, as well as provide imaging context information. AVIRIS hyperspectral image data is analyzed using commercial exploitation software to determine the usefulness of imaging spectroscopy to identify qualitative radiological background emissions when compared to airborne radiological survey data.

background radiation estimation↗

A Self-Sustained CPS Design for Reliable Wildfire Monitoring

Continuous monitoring of areas nearby the electric grid is critical for preventing and early detection of devastating wildfires. Existing wildfire monitoring systems are intermittent and oblivious to local ambient risk factors, resulting in poor wildfire awareness. Ambient sensor suites deployed near the gridlines can increase the monitoring granularity and detection accuracy. However, these sensors must address two challenging and competing objectives at the same time. First, they must remain powered for years without manual maintenance due to their remote locations. Second, they must provide and transmit reliable information if and when a wildfire starts. The first objective requires aggressive energy savings and ambient energy harvesting, while the second requires continuous operation of a range of sensors. To the best of our knowledge, this paper presents the first self-sustained cyber-physical system that dynamically co-optimizes the wildfire detection accuracy and active time of sensors. The proposed approach employs reinforcement learning to train a policy that controls the sensor operations as a function of the environment (i.e., current sensor readings), harvested energy, and battery level. Here, the proposed cyber-physical system is evaluated extensively using real-life temperature, wind, and solar energy harvesting datasets and an open-source wildfire simulator. In long-term (5 years) evaluations, the proposed framework achieves 89% uptime, which is 46% higher than a carefully tuned heuristic approach. At the same time, it averages a 2-minute initial response time, which is at least 2.5× faster than the same heuristic approach. Furthermore, the policy network consumes 0.6 mJ per day on the TI CC2652R microcontroller using TensorFlow Lite for Micro, which is negligible compared to the daily sensor suite energy consumption.

54 ENVIRONMENTAL SCIENCES↗

Advanced Low Energy Enzyme Catalyzed Solvent for CO 2 Capture

A proof-of-concept biocatalyst enhanced solvent process was developed and demonstrated in an integrated bench-scale system using coal post combustion flue gas. The biocatalyst was deployed as a coating on M500X structured packing. Rate enhancement was evaluated using a non-volatile and non-toxic 20 wt% potassium carbonate solution. Greater than 500-fold volumetric scale-up from laboratory to bench scale was demonstrated in this project. Key technical achievements included: 10-fold mass transfer enhancement demonstrated in laboratory testing relative to blank potassium carbonate at 45°C; ~ 7-fold enhancement over blank in bench-scale field testing at National Carbon Capture Center; aerosol emissions were below detection limits (< 0.8 ppm); 90% capture was demonstrated at ~19.5 Nm 3 /hr (dry basis); and ~ 80% CO 2 capture was demonstrated at ~ 30 Nm 3 /hr (dry basis) for more than 2800-hrs on flue gas with minimal detectible decline in activity. The regeneration energy requirement was 3.5 GJ/t CO 2 for this solvent, which was below the target of <2.1 GJ/t CO 2 . Bench unit testing revealed kinetic limitations in the un-catalyzed stripper at around 85°C, but process modeling based on bench unit data showed that equivalent work of less than 300 kWh/t CO 2 including all CO 2 compression can be achieved at lower temperature stripping conditions. Cost analysis showed that 20% potassium carbonate in a basic solvent flow sheet with biocatalyst coated packing has economic performance comparable to the reference NETL Case-12, 30% MEA. A detailed techno-economic analysis indicated that addition of catalyst in the stripper could reduce the cost of capture by ~6% and cost of avoided CO 2 by ~10% below reference NETL Case-12. Based on these results, a directional plan was identified to reduce the cost of CO 2 capture in future work.

54 ENVIRONMENTAL SCIENCES↗

Smart Monitoring of Nuclear Facilities [Slides]

This project pulls inspiration from modern smart home technologies and commercial IoT sensing and applies it to the challenge of monitoring and verification of nuclear facilities. Building off the idea that the whole is greater than the sum of its parts, the goal is to develop methods for combining disparate data representative of typical IAEA data streams to improve detection of undeclared activities at safeguarded facilities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

CENC PSN VOID FY20 Report

Maritime trade accounts for approximately 80 percent of international commerce. The high volume of vessels traversing domestic and international ports makes port areas prime targets for terrorism as well as illegal trafficking of drugs and arms (conventional or nuclear). Port security is therefore a worldwide concern affecting global economies, freedom of movement, and national security. However, extensive port monitoring is inherently complex and time consuming — making it truly viable only via an automated framework that can detect potential illicit activity and alert authorities in a timely manner. The development of image processing algorithms for this purpose requires access to large, labeled datasets that cover the breadth of targets of interest as well as the environments that they are observed within. Curated and labeled datasets of this nature are of enormous value to Sandia's Defense Nuclear Nonproliferation and National Security Program portfolios, as well as to Sandia's machine learning/automatic target recognition (ML/ATR) algorithm development and R&D communities. The goal of this project is to create a commercial satellite imagery dataset of labeled maritime vessels in port areas to support the development of ML/ATR algorithms for port security nonproliferation purposes. This dataset — Port Security Nonproliferation Vessel Overhead Imagery Dataset (PSN VOID) — has the potential to support a variety of other ancillary missions, such as maritime domain awareness, domestic and international security, drug interdiction, and weapons trafficking.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Nonproliferation and Arms Control Research and Development (NPAC R&D) [Slides]

NPAC R&D focus areas include: Advancing U.S. capabilities to detect and characterize nuclear weapon development activities globally, including material production, the movement of special nuclear materials and nuclear weapons, and the testing or use of nuclear weapons, Supporting the development and testing of policy options and technical capabilities for international nuclear safeguards, arms control / treaty verification, nuclear export controls, and nonproliferation initiatives consistent with U.S. Government goals and objectives to enable monitoring and verification, Utilizing uranium, lithium, and high explosives (HE) materials expertise to support national-level activities in nuclear forensics and nuclear detection technology testing and evaluation, Providing unique training and capacity-building programs, particularly with the Nuclear Detection and Sensor Testing Center (NDSTC), and Engaging internationally to promote nonproliferation and arms control norms and best practices through bilateral and multilateral work.

36 MATERIALS SCIENCE↗

Knowledge Transfer and Training in Safeguards for Decommissioned Nuclear Facilities (Project Final Report for FY2022)

The International Atomic Energy Agency (IAEA) applies safeguards to nuclear facilities that are not operating, including those undergoing decommissioning, and the IAEA’s effort in this area is both considerable and increasing. Specifically, the IAEA Department of Safeguards’ Division of Concepts and Planning (SGCP-003: Safeguards Approaches) identified an R&D need to “Develop safeguards implementation guidelines for facilities under decommissioning and safeguards concepts for post-accident facilities under decommissioning”. Nuclear facilities undergoing decommissioning are not exempt from safeguards agreements between the IAEA and Host State, and, accordingly, the requirement for verification of no diversion of nuclear material and detection of undeclared activities at decommissioned facilities remain even after facility shutdown. However, the effort required to meet safeguards objectives diminishes as nuclear material and essential equipment are removed during the decommissioning process which shifts the emphasis from verification of ever-diminishing fissile or source material inventories to verification of changes in facility design and equipment operability.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Emulation Modeling for Development of Cyber-Defense Capabilities for Satellite Systems

The objective of this project was to develop a novel capability to generate synthetic data sets for the purpose of training Machine Learning (ML) algorithms for the detection of malicious activities on satellite systems. The approach experimented with was to a) generate sparse data sets using emulation modeling and b) enlarge the sparse data using Generative Adversarial Networks (GANs). We based our emulation modeling on the Open Source NASA Operational Simulator for Small Satellites (NOS3) developed by the Katherine Johnson Independent Verification and Validation (IV&V) program in West Virginia. Significant new capabilities on NOS3 had to be developed for our data set generation needs. To expand these data sets for the purpose of training ML, we experimented with a) Extreme Learning Machines (ELMs) and b) Wasserstein-GANs (WGAN-GP).

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Nanopore Readable Activity Probes for Ribosomal Inactivating Protein (RIP) Toxins

Ribosome inactivating proteins (RIPs) such as ricin and abrin depurinate an adenine base in the sarcin/ricin loop in the large ribosomal subunit, leading to inhibtion of protein synthesis and cell death. Here, we demonstrate that RIP toxin activity can be detected via nanopore-based DNA sequencing using synthetic oligonucleotide substrates. This is achieved by monitoring the mismatch proportion at the canonical target sequences incorporated into the synthetic substrate and determining the sequence length distribution throughout the entire substrate sequence. The mismatch proportion increases and sequence length distribution decreases with increasing toxin concentration for both ricin and abrin in buffer as well as in more complex backgrounds such as saliva and nasal secretions.

Turner, Matthew W [Pacific Northwest National Labo↗

Coupled Hydromechanical Modeling and Assessment of Induced Seismicity at FWU: Utilizing Time-Lapse VSP and Microseismic Data

The objective of this work is to utilize integrated geomechanics, field vertical seismic profile (VSP) and microseismic data to characterize the complex subsurface stress conditions at the Farnsworth Unit (FWU). The model is based on a five-spot sector model extracted from a primary geomechanical model. The five-spot well injection pattern is characterized by extensive reservoir characterization data, such well logs, extracted cores and borehole geophone data, to facilitate the detailed examination of stress changes and microseismic event occurrences. The study utilizes field vertical seismic volumes acquired from the injection well 13-10A. The seismic volumes successfully provided snapshots of the behavior of the reservoir at distinct times. The use of VSP and microseismic data provided direct and indirect estimates of the dynamic stress changes occurring in the overburden, reservoir and underburden rock formations. In order to illuminate the stress regions and identify rocks that have undergone inelastic failure, microseismic event occurrences were utilized. Microseismic activity has been detected at the FWU; further study of its locations, timing, and magnitude was needed to deduce the nature of the changing stress state. The results of the study revealed that microseismic events were successfully modeled within the Morrow B formation. Moment magnitudes of seismic events were within the same magnitudes for events in the reservoir, suggesting the suitability of the model. The results of the study showed that the computed moment magnitudes for seismic events were insignificant to warrant safety concerns. The study findings showed the usefulness of coupled hydromechanical models in predicting the subsurface stress changes associated with CO 2 injection. The knowledge gained from this study will serve as a guideline for industries planning to undertake underground CO 2 storage, and characterize the subsurface stress changes.

02 PETROLEUM↗

The Young Substellar Companion ROXs 12 B: Near-infrared Spectrum, System Architecture, and Spin–Orbit Misalignment

ROXs 12 (2MASS J16262803–2526477) is a young star hosting a directly imaged companion near the deuterium-burning limit. We present a suite of spectroscopic, imaging, and time-series observations to characterize the physical and environmental properties of this system. Moderate-resolution near-infrared spectroscopy of ROXs 12 B from Gemini-North/NIFS and Keck/OSIRIS reveals signatures of low surface gravity including weak alkali absorption lines and a triangular H-band pseudocontinuum shape. No signs of Paβ emission are evident. As a population, however, we find that about half (46% ± 14%) of young (≲15 Myr) companions with masses ≲20 M {sub Jup} possess actively accreting subdisks detected via Paβ line emission, which represents a lower limit on the prevalence of circumplanetary disks in general, as some are expected to be in a quiescent phase of accretion. The bolometric luminosity of the companion and age of the host star (6{sub −2}{sup +4} Myr) imply a mass of 17.5 ± 1.5 M {sub Jup} for ROXs 12 B based on hot-start evolutionary models. We identify a wide (5100 au) tertiary companion to this system, 2MASS J16262774–2527247, that is heavily accreting and exhibits stochastic variability in its K2 light curve. By combining v sin i {sub *} measurements with rotation periods from K2, we constrain the line-of-sight inclinations of ROXs 12 A and 2MASS J16262774–2527247 and find that they are misaligned by 60{sub −11}{sup +7∘}. In addition, the orbital axis of ROXs 12 B is likely misaligned from the spin axis of its host star, ROXs 12 A, suggesting that ROXs 12 B formed akin to fragmenting binary stars or in an equatorial disk that was torqued by the wide stellar tertiary.

79 ASTRONOMY AND ASTROPHYSICS↗

North–South Asymmetry in Rieger-type Periodicity during Solar Cycles 19–23

Rieger-type periodicity has been detected in different activity indices over many solar cycles. It was recently shown that the periodicity correlates with solar activity having a shorter period during stronger cycles. Solar activity level is generally asymmetric between northern and southern hemispheres, which could suggest the presence of a similar behavior in the Rieger-type periodicity. We analyze the sunspot area/number and the total magnetic flux data for northern and southern hemispheres during solar cycles 19–23, which had remarkable north–south asymmetry. Using wavelet analysis of sunspot area and number during the north-dominated cycles (19–20), we obtained the periodicity of 160–165 days in the stronger northern hemisphere and 180–190 days in the weaker southern hemisphere. On the other hand, south-dominated cycles (21–23) display the periodicity of 155–160 days in the stronger southern hemisphere and 175–188 days in the weaker northern hemisphere. Therefore, the Rieger-type periodicity has the north–south asymmetry in sunspot area/number data during solar cycles with strong hemispheric asymmetry. We suggest that the periodicity is caused by magnetic Rossby waves in the internal dynamo layer. Using the dispersion relation of magnetic Rossby waves and observed Rieger periodicity, we estimated the magnetic field strength in the layer as 45–49 kG in more active hemispheres (north during cycles 19–20 and south during cycles 21–23) and 33–40 kG in weaker hemispheres. The estimated difference in the hemispheric field strength is around 10 kG, which provides a challenge for dynamo models. Total magnetic flux data during cycles 20–23 reveals no clear north–south asymmetry, which needs to be explained in the future.

79 ASTRONOMY AND ASTROPHYSICS↗