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NASA NTRS2012

Chandra Observations of Dying Radio Sources in Galaxy Clusters

Context. The dying radio sources represent a very interesting and largely unexplored stage of the active galactic nucleus (AGN) evolution. They are considered to be very rare, and almost all of the few known ones were found in galaxy clusters. However, considering the small number detected so far, it has not been possible to draw any firm conclusions about their X-ray environment. Aims. We present X-ray observations performed with the Chandra satellite of the three galaxy clusters Abell 2276, ZwCl 1829.3+6912, and RX J1852.1+5711, which harbor at their center a dying radio source with an ultra-steep spectrum that we recently discovered. Methods. We analyzed the physical properties of the X-ray emitting gas surrounding these elusive radio sources. We determined the global X-ray properties of the clusters, derived the azimuthally averaged profiles of metal abundance, gas temperature, density, and pressure. Furthermore, we estimated the total mass profiles. Results. The large-scale X-ray emission is regular and spherical, suggesting a relaxed state for these systems. Indeed, we found that the three clusters are also characterized by significant enhancements in the metal abundance and declining temperature profiles toward the central region. For all these reasons, we classified RX J1852.1+5711, Abell 2276, and ZwCl 1829.3+6912 as cool-core galaxy clusters. Conclusions. We calculated the non-thermal pressure of the radio lobes assuming that the radio sources are in the minimum energy condition. For all dying sources we found that this is on average about one to two orders of magnitude lower than that of the external gas, as found for many other radio sources at the center of galaxy groups and clusters. We found marginal evidence for the presence of X-ray surface brightness depressions coincident with the fossil radio lobes of the dying sources in A2276 and ZwCl 1829.3+691. We estimated the outburst age and energy output for these two dying sources. The energy power from the AGN outburst is significantly higher than the X-ray luminosity in both clusters. Indeed, it is sufficient that a small fraction of this power is dissipated in the intra-cluster medium to reheat the cool cores.

Murgia, M.↗

NASA NTRS1999

Physical and Chemical Characterization of Particles in the Upper Troposphere and Lower Stratosphere: Microanalysis of Aerosol Impactor Samples

Herein is reported activities to support the characterization of the aerosol in the upper troposphere (UT) and lower stratosphere (LS) collected during the Airborne Southern Hemisphere Ozone Experiment/Measurements for Assessing the Effects of Stratospheric Aircraft (ASHOE/MAESA) missions in 1994. Through a companion proposal, another group was to measure the size distribution of aerosols in the 0.008 to 2 micrometer diameter range and to collect for us impactor samples of particles larger than about 0.02 gm. In the first year, we conducted laboratory studies related to particulate deposition patterns on our collection substrates, and have performed the analysis of many ASHOE/MAESA aerosol samples from 1994 using analytical electron microscopy (AEM). We have been building an "aerosol climatology" with these data that documents the types and relative abundances of particles observed at different latitudes and altitudes. The second year (and non-funded extension periods) saw continued analyses of impactor aerosol samples, including more ASHOE/MAESA samples, some northern hemisphere samples from the NASA Stratospheric Photochemistry Aerosols and Dynamics Expedition (SPADE) program for comparison, and a few aerosol samples from the NASA Stratospheric TRacers of Atmospheric Transport (STRAT) program. A high-resolution field emission microscope was used for the analysis and re-analysis of a number of samples to determine if this instrument was superior in performance to our conventional electron microscope. In addition, some basic laboratory studies were conducted to determine the minimum detectable and analyzable particle size for different types of aerosols. In all, 61 aerosol samples were analyzed, with a total of over 30,000 individual particle analyses. In all analyzed samples, sulfate particles comprised the major aerosol number fraction. It must be stressed that particles composed of more than one species, for example sulfate and organic carbon, were classified according to the major fraction. Thus, many of the particles classified as sulfate may have contained significant mass fractions of carbonaceous or other material. These particles for the most part did not show two physical phases, however. Nonsulfate particles were classified according to the physical and chemical characteristics of each particle, and were grouped into the major nonsulfate particle classes, including C-rich, crustal, metallic, and salts. Our UT and LS sample analyses indicate a maximum for crustal and C-rich particle abundance in the Northern Hemisphere upper troposphere, and a salt particle maximum in the Southern Hemisphere upper troposphere. Metallic particles are clearly more prevalent in the troposphere than in the stratosphere, but interhemispheric differences appear small.

Sheridan, Patrick J.↗

DOE OSTI2020

Mixed-Material Scintillators (MMSS Quarterly Report FY20Q2)

This project aims to invent, model, and prototype mixed-material scintillator systems (MMSSs), a new class of radiation detectors that use heterogenous internal structures of different scintillating materials to detect additional properties of radiation. These internal structures can be produced using additive manufacture (3D printing) of scintillator, a currently emerging application of additive manufacture technology. MMSSs combine the low cost and complexity of conventional scintillation detectors with capabilities currently only available in more expensive and complex detectors. By identifying promising MMSS designs, this project will enable a new class of detectors to meet DNN’s mission needs for SNM detection. This quarter, we delivered one the MMSS Particle-ID Modeling report, a major deliverable of this project. This report describes our results on simulations of the particle-ID (PID) class of detectors. We found that these detectors outperform competing approaches for neutron-gamma discrimination, neutron source pointing, and neutron spectroscopy. Further highlights of the report are described below. During this quarter, We alerted HQ to a change in schedule for the remaining simulations planned for this project: we plan to put off further simulation and reporting of the position-resolving (PR) detector class until July. This change in schedule has allowed us to go into additional detail in the PID work that is both very promising and motivates our upcoming proposal. The other active task in this project is prototyping 3D-printed scintillators with the aim of realizing the designs we’ve simulated. On that front, we had three focuses: measuring the light output, increasing the size of printed parts, and combining blue and green scintillators. We succeeded in measuring the light output, showing an output of 30% of commercial standard. This result leaves room for improvement but is within striking distance of where we need to be. We were on track to demonstrate a key requirement for increasing the size of parts and also to show combined green/blue prints before the laboratory moved to a Minimum Safe (MinSafe) Operations posture as a result of local Shelter In Place orders due to Covid-19.

42 ENGINEERING↗

DOE OSTI2010

Hybrid x-ray/optical luminescence imaging: Characterization of experimental conditions

Purpose: The feasibility of x-ray luminescence imaging is investigated using a dual-modality imaging system that merges x-ray and optical imaging. This modality utilizes x-ray activated nanophosphors that luminesce when excited by ionizing photons. By doping phosphors with lanthanides, which emit light in the visible and near infrared range, the luminescence is suitable for biological applications. This study examines practical aspects of this new modality including phosphor concentration, light emission linearity, detector damage, and spectral emission characteristics. Finally, the contrast produced by these phosphors is compared to that of x-ray fluoroscopy. Methods: Gadolinium and lanthanum oxysulfide phosphors doped with terbium (green emission) or europium (red emission) were studied. The light emission was imaged in a clinical x-ray scanner with a cooled CCD camera and a spectrophotometer; dose measurements were determined with a calibrated dosimeter. Using these properties, in addition to luminescence efficiency values found in the literature for a similar phosphor, minimum concentration calculations are performed. Finally, a 2.5 cm agar phantom with a 1 cm diameter cylindrical phosphor-filled inclusion (diluted at 10 mg/ml) is imaged to compare x-ray luminescence contrast with x-ray fluoroscopic contrast at a superficial location. Results: Dose to the CCD camera in the chosen imaging geometry was measured at less than 0.02 cGy/s. Emitted light was found to be linear with dose (R{sup 2}=1) and concentration (R{sup 2}=1). Emission peaks for clinical x-ray energies are less than 3 nm full width at half maximum, as expected from lanthanide dopants. The minimum practical concentration necessary to detect luminescent phosphors is dependent on dose; it is estimated that subpicomolar concentrations are detectable at the surface of the tissue with typical mammographic doses, with the minimum detectable concentration increasing with depth and decreasing with dose. In a reflection geometry, x-ray luminescence had nearly a 430-fold greater contrast to background than x-ray fluoroscopy. Conclusions: X-ray luminescence has the potential to be a promising new modality for enabling molecular imaging within x-ray scanners. Although much work needs to be done to ensure biocompatibility of x-ray exciting phosphors, the benefits of this modality, highlighted in this work, encourage further study.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1998

Analysis of Ice Nucleating Aerosol Measurements during SUCCESS: April, May 1996

This section describes our research activities during year three of this effort. In the second year, preliminary archive data sets were submitted to the SUCCESS archive. After additional analyses, final versions were prepared and submitted. These are included on the SUCCESS CD-ROM data editions that were recently released by NASA Ames. Over the range of temperature and supersaturation conditions of our measurements (15 to -40 C, and from ice saturation to approximately 15% water supersaturation), IN concentrations ranged from less than 0.1 to approximately 500 per liter, being generally greater at colder temperatures and higher supersaturations. To estimate the potential of aircraft exhaust as a source of IN, we examined data from six days of the field project when the DC-8 was following closely behind other humidity conditions of our measurements. In April 1997, a microphysical workshop was convened at NCAR to select cases for in depth analyses and to address questions about the consistency of cloud ice crystal measurements (size distributions and mass concentrations) and aerosol size distributions. We attended this meeting and contributed to the discussions. A particular concern was identified in the CN measurements. On the DC-8, CN measurements were obtained by four different investigator groups, using commercially available instrumentation. The DC-8 SUCCESS CN data showed long periods where the measurements were in substantial agreement, but there were also periods with large discrepancies. Several possible factors were identified that could help explain these discrepancies, including minimum detectable particle size, response at reduced pressures, and location of sample inlet on the aircraft.

Rogers, D. C.↗

NASA NTRSDate not supplied

UAS Pilot Performance Comparisons with Different Low Size, Weight and Power Sensor Ranges

The present study evaluated the performance of UAS pilots under four simulated low size, weight, and power (SwaP) sensor ranges: 1.5nmi, 2.0nmi, 2.5nmi, and 3.0nmi. Nine active-duty UAS pilots responded to scripted DAA conflicts against non-cooperative intruders while flying a simulated RQ-7 Shadow at varied speeds along a pre-filed flight path in Class E airspace. Findings revealed a linear effect of sensor range on alerting time and separation performance, with nearly every DAA well clear (DWC) violation and all Near Mid-Air Collision (NMAC) events occurring below 2.5nmi. Response time differences at these reduced ranges were negligible due to the high frequency of warning-level alerts that require an immediate response. Since caution alert duration was truncated to some degree by each tested declaration range, pilots were often unable to coordinate their avoidance maneuvers with ATC prior to their uploads. Nonetheless, the 2.5nmi range allowed minimum alerting times that were sufficient for acceptable pilot performance. These findings will inform DAA system requirements for UAS with alternative surveillance equipment and aircraft performance capabilities. Implications on DAA display and sensor requirements are discussed.

unmanned aircraft systems↗

NASA NTRS2020

UAS Pilot Performance Comparisons with Different Low Size, Weight and Power Sensor Ranges

unmanned aircraft systems↗

NASA NTRSDate not supplied

An Examination of Two Non-Cooperative Detect and Avoid Well Clear Definitions

NASA’s Unmanned Aircraft Systems Integration into the National Airspace System (UAS in the NAS) project examines the technical barriers associated with the operation of UAS in civil airspace. The present study explored the differential effects of two candidate non-cooperative Detect-and-Avoid Well Clear (DWC)definitions on pilot and system performance in a human-in-the-loop simulation. Active-duty UAS pilots were recruited to maintain DWC against representative Class 4 encounter types with a low size, weight, and power (SWaP) radar declaration range of 3.5 nautical miles (nmi). Objective performance indicated that pilots could consistently maintain DWC against non-cooperative intruders with either DWC candidate, with negligible differences in response times and separation performance against caution and warning-level threats. While losses of DWC were avoided at rates comparable to Phase 1 findings, pilots uploaded their responses to caution-level alerts over 5 seconds faster in the current setup relative to Phase 1. Encounters with faster closure rates were susceptible to shortened caution-level alert durations, especially when employing the DWC criterion with the additional ‘Tau’ (temporal) component. Consequently, caution-level threats frequently elevated to warning-level status (nearly twice as often with theTau candidate). The variable caution alert durations appeared to impact pilots’ coordination with air traffic control (ATC), as ATC approval rates were lower with the ‘Tau’and ‘Disc’ candidates relative to Phase 1 research. Ultimately, the increased alerting time enabled by the Disc candidate deemed it more suitable for any reductions to the assumed radar declaration range requirement, which was re-evaluated in a follow-on study. Findings from this study will inform Phase 2 Minimum Operational Performance Standards (MOPS)development for UAS with alternative surveillance equipment and performance capabilities.

Kevin J Monk↗

NASA NTRSDate not supplied

UAS Pilot Performance Comparisons with Different Low Size, Weight and Power Sensor Ranges

The present study evaluated the performance of UAS pilots under four simulated low size, weight, and power (SwaP) sensor ranges: 1.5nmi, 2.0nmi, 2.5nmi, and 3.0nmi. Nine active-duty UAS pilots responded to scripted DAA conflicts against non-cooperative intruders while flying a simulated RQ-7 Shadow at varied speeds along a pre-filed flight path in Class E airspace. Findings revealed a linear effect of sensor range on alerting time and separation performance, with nearly every DAA well clear (DWC) violation and all Near Mid-Air Collision (NMAC) events occurring below 2.5nmi. Response time differences at these reduced ranges were negligible due to the high frequency of warning-level alerts that require an immediate response. Since caution alert duration was truncated to some degree by each tested declaration range, pilots were often unable to coordinate their avoidance maneuvers with ATC prior to their uploads. Nonetheless, the 2.5nmi range allowed minimum alerting times that were sufficient for acceptable pilot performance. The study findings will inform DAA system requirements for UAS with alternative surveillance equipment and aircraft performance capabilities. Implications on DAA display and sensor requirements are discussed.

unmanned aircraft systems↗

NASA NTRS2013

The Komplast Experiment: Space Environmental Effects after 12 Years in LEO (and Counting)

The Komplast materials experiment was designed by the Khrunichev State Research and Production Space Center, together with other Russian scientific institutes, and has been carried out by Mission Control Moscow since 18. Komplast panels fitted with material samples and sensors were located on the International Space Station (ISS) Functional Cargo Block (FGB) module exterior surface. Within the framework of this experiment, the purpose was to study the effect of the low earth orbit (LEO) environment on exposed samples of various materials. The panels were sent into orbit with the FGB when it launched on November 20, 1998. Panels #2 and #10 were retrieved during Russian extravehicular activity in February 2011 and sealed within cases to temporarily protect the samples from exposure to air until they could be studied on the ground. Panel #2 contained an experiment to detect micrometeoroid and orbital debris (MMOD) impacts, radiation and UV sensors, several pieces of electrical cable, and samples made from elastomeric and fluoroplastic materials. Panel #10 contained a temperature sensor, and both carbon composite and adhesive-bonded samples. A figure shows the location of panels #2 and #10 on the FGB module aft endcone. The panels were subsequently returned to Earth by Space Shuttle Discovery on the STS-133/ULF-5 mission after 12 years of LEO exposure and opened in an argon chamber at the Institute of Nuclear Physics at Moscow State University in July 2011. Based on the results of analyzing the readings from sensors located on Komplast panels and in studying material samples from the panels, the comprehensive effect of spaceflight factors on the FGB (at the locations of Panels #2 and #10) was evaluated. Total solar exposure was determined to be 960 +/- 200 kJ/square cm or 21,000 equivalent solar hours. Because of location of these two panels and the ISS flight attitude, atomic oxygen (AO) fluence was relatively low for such a long duration exposure, approximately 1.5x10 (exp 21) O atoms/sq. cm. Most of the AO fluence occurred during the early phase of ISS assembly. Temperatures ranged from a maximum of 107 C to a minimum of -80 C. The MMOD environment was determined, as is shown. Interestingly, the distribution of craters and low-velocity impact particles observed in the 5-50 micron size range was approx 2-3 orders of magnitude higher than that predicted by the ORDEM2000 model of natural and artificial origin microparticles in the ISS orbit. Contamination observations were also made, through the evaluation of optical properties on thermal control coatings and by the examination of visible deposits located near several samples on the panels, primarily from elastomeric samples. These elastomer samples were extensively investigated for their physical property changes and sealing capability. In addition, 16 samples of adhesive-bonded joints using three types of epoxy adhesive were evaluated studying fracture toughness, failure surface, and adhesive volume properties. Both rubber and adhesive-bonded specimens also underwent additional (post-flight) ground-based exposures to simulate a total 30 years in LEO prior to their evaluation. Overall, results indicate that space environmental effects will not adversely impact the service life of the FGB through 2028. Our investigation is complete and a summary of the results obtained from this uniquely long-duration exposure experiment will be presented.

Shaevich, S. K.↗

DOE OSTI2010

Building Decision Trees for Characteristic Ellipsoid Method to Monitor Power System Transient Behaviors

The characteristic ellipsoid is a new method to monitor the dynamics of power systems. Decision trees (DTs) play an important role in applying the characteristic ellipsoid method to system operation and analysis. This paper presents the idea and initial results of building DTs for detecting transient dynamic events using the characteristic ellipsoid method. The objective is to determine fault types, fault locations and clearance time in the system using decision trees based on ellipsoids of system transient responses. The New England 10-machine 39-bus system is used for running dynamic simulations to generate a sufficiently large number of transient events in different system configurations. Comprehensive transient simulations considering three fault types, two fault clearance times and different fault locations were conducted in the study. Bus voltage magnitudes and monitored reactive and active power flows are recorded as the phasor measurements to calculate characteristic ellipsoids whose volume, eccentricity, center and projection of the longest axis are used as indices to build decision trees. The DT performances are tested and compared by considering different sets of PMU locations. The proposed method demonstrates that the characteristic ellipsoid method is a very efficient and promising tool to monitor power system dynamic behaviors.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2013

UPDATED PHOTOMETRY AND ORBITAL PERIOD ANALYSIS FOR THE POLAR AM HERCULIS ON THE UPPER EDGE OF THE PERIOD GAP

Twenty-one new optical light curves, including five curves obtained in 2009 and sixteen curves detected from the AAVSO International Database spanning from 1977 to 2011, demonstrate 16 new primary minimum light times in the high state. Furthermore, seven newly found low-state transient events from 2006 to 2009 were discovered, consisting of five Gaussian-shaped events and two events with an exponential form with decay timescales of <0.005 days; these timescales are one order of magnitude shorter than those of previous X-ray flare events. In the state transition, two special events were detected: a ''disrupted event'' with an amplitude of {approx}2 mag and a duration of {approx}72 minutes and continuing R-band twin events larger than all known R-band flares detected in M-type red dwarfs. All 45 available high-state data points spanning over 35 yr were used to construct an updated O - C diagram of AM Herculis, which clearly shows a significant sine-like variation with a period of 12-15 yr and an amplitude of 6-9 minutes. Using the inspected physical parameters of the donor star, the secular variation in the O - C diagram cannot be interpreted by any decided angular momentum loss mechanism, but can satisfy the condition {tau}{sub M-dot{sub {sub {sub 2}}}}{approx_equal}{tau}{sub KH}>>{tau}{sub R-dot{sub {sub {sub 2}}}}, which is required by numerical calculations of the secular evolution of cataclysmic variables. In order to explain the prominent periodic modulation, three plausible mechanisms-spot motion, the light travel-time effect, and magnetic active cycles-are discussed in detail.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

A minimal complex of KHNYN and zinc-finger antiviral protein binds and degrades single-stranded RNA

Detecting viral infection is a key role of the innate immune system. The genomes of some RNA viruses have a high CpG dinucleotide content relative to most vertebrate cell RNAs, making CpGs a molecular marker of infection. The human zinc-finger antiviral protein (ZAP) recognizes CpG, mediates clearance of the foreign CpG-rich RNA, and causes attenuation of CpG-rich RNA viruses. While ZAP binds RNA, it lacks enzymatic activity that might be responsible for RNA degradation and thus requires interacting cofactors for its function. One of these cofactors, KHNYN, has a predicted nuclease domain. Using biochemical approaches, we found that the KHNYN NYN domain is a single-stranded RNA ribonuclease that does not have sequence specificity and digests RNA with or without CpG dinucleotides equivalently in vitro. We show that unlike most KH domains, the KHNYN KH domain does not bind RNA. Indeed, a crystal structure of the KH region revealed a double-KH domain with a negatively charged surface that accounts for the lack of RNA binding. Rather, the KHNYN C-terminal domain (CTD) interacts with the ZAP RNA-binding domain (RBD) to provide target RNA specificity. We define a minimal complex composed of the ZAP RBD and the KHNYN NYN-CTD and use a fluorescence polarization assay to propose a model for how this complex interacts with a CpG dinucleotide-containing RNA. In the context of the cell, this module would represent the minimum ZAP and KHNYN domains required for CpG-recognition and ribonuclease activity essential for attenuation of viruses with clusters of CpG dinucleotides.

Yeoh, Zoe C. (ORCID:0000000226949068)↗

DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

NASA NTRS2004

New Material for Surface-Enhanced Raman Spectroscopy

A chemical method of synthesis and application of coating materials that are especially suitable for surface-enhanced Raman spectroscopy (SERS) has been developed. The purpose of this development is to facilitate the utilization of the inherently high sensitivity of SERS to detect chemicals of interest (analytes) in trace amounts, without need for lengthy sample preparation. Up to now, the use of SERS has not become routine because the methods available have not been able to reproduce sampling conditions and provide quantitative measurements. In contrast, the coating materials of the present method enable analysis with minimum preparation of samples, and SERS measurements made using these materials are reproducible and reversible. Moreover, unlike in methods investigated in prior efforts to implement SERS, sampling is not restricted to such specific environments as electrolytes or specific solvents. The coating materials of this method are porous glasses, formed in sol-gel processes, that contain small particles of gold or silver metal. Materials of this type can be applied to the sample-contact surfaces of a variety of sampling and sensing devices, including glass slides, glass vials, fiber-optic probes, and glass tubes. Glass vials with their insides coated according to this method are particularly convenient for SERS to detect trace chemicals in solutions: One simply puts a sample solution containing the analyte(s) into a vial, then puts the vial into a Raman spectrometer for analysis. The chemical ingredients and the physical conditions of the sol-gel process have been selected so that the porous glass formed incorporates particles of the desired metal with size(s) to match the wavelength(s) of the SERS excitation laser in order to optimize the generation of surface plasmons. The ingredients and processing conditions have further been chosen to tailor the porosity and polarity of the glass to optimize the sample flow and the interaction between the analyte(s) and the plasmon field that generates Raman photons. The porous silica network of a sol-gel glass creates a unique environment for stabilizing SERS-active metal particles. Relative to other material structures that could be considered for SERS, the porous silica network offers higher specific surface area and thus greater interaction between analyte molecules and metal particles. Efforts to perform SERS measurements with the help of sampling devices coated by this method have been successful. In tests, numerous organic and inorganic chemicals were analyzed in several solvents, including water. The results of the tests indicate that the SERS measurements were reproducible within 10 percent and linear over five orders of magnitude. One measure of the limits of detectability of chemicals in these tests was found to be a concentration of 300 parts per billion. Further development may eventually make it possible to realize the full potential sensitivity of SERS for detecting some analytes in quantities as small as a single molecule.

Farquharson, Stuart↗

DOE OSTI2013

DEAD, UNDEAD, AND ZOMBIE ZONES IN PROTOSTELLAR DISKS AS A FUNCTION OF STELLAR MASS

We investigate the viability of the magnetorotational instability (MRI) in X-ray ionized viscous accretion disks around both solar-type stars and very low mass stars. In particular, we determine the disk regions where the MRI can be shut off either by Ohmic resistivity (the so-called dead and undead zones) or by ambipolar diffusion (a region we term the zombie zone). We consider two stellar masses: M {sub *} = 0.7 M {sub Sun} and 0.1 M {sub Sun }. In each case, we assume that: the disk surface density profile is that of a scaled Minimum Mass Solar Nebula, with M {sub disk}/M {sub *} = 0.01 as suggested by current data; disk ionization is driven primarily by stellar X-rays, complemented by cosmic rays and radionuclides; and the stellar X-ray luminosity scales with bolometric luminosity as L{sub X} /L {sub *} Almost-Equal-To 10{sup -3.5}, as observed. Ionization rates are calculated with the MOCCASIN Monte Carlo X-ray transport code, and ionization balance determined using a simplified chemical network, including well-mixed 0.1 {mu}m grains at various levels of depletion. We find that (1) ambipolar diffusion is the primary factor controlling MRI activity in disks around both solar-type and very low mass classical T Tauri stars. Assuming that the MRI yields the maximum possible field strength at each radius, we further find that: (2) the MRI-active layer constitutes only {approx}5%-10% of the total disk mass; (3) the accretion rate ( M-dot ) varies radially in both magnitude and sign (inward or outward), implying time-variable accretion as well as the creation of disk gaps and overdensities, with consequences for planet formation and migration; (4) achieving the empirical accretion rates in solar-type and very low mass stars requires a depletion of well-mixed small grains (via grain growth and/or settling) by a factor of 10-1000 relative to the standard dust-to-gas mass ratio of 10{sup -2}; and (5) the current non-detection of polarized emission from field-aligned grains in the outer disk regions is consistent with active MRI at those radii.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Implications from Monitoring Gopher Tortoises at Two Spatial Scales

A problem that conservation biologists face is how to monitor species, given both resource limitations and the inherent challenges of assessing long-term demographic processes. We assessed gopher tortoise (Gopherus polyphemus) abundance at a landscape scale and at the scale of 3 local populations within the Conecuh National Forest (CNF).USA between 1991 and 2017. Landscape-level data were collected 26 from line transect distance sampling arranged uniformly across the CNF and collected during a single season (2011); data for local populations were generated from long-term mark-recapture of individuals at three sites selected based on prior knowledge of high density at each. At a landscape scale, we estimated 5,242 (95% CI = 3,538-7,768) tortoises occurred across the approximately 34,000-ha forest, yielding a density of 0.14-0.32 tortoises/ ha. These low densities across the landscape suggest that, on average, management activities across the property have not allowed tortoise populations to retain social structure needed for long-term persistence. The three local populations, however, contained 25-60 individuals and densities of 1.9–6.9 tortoises/ha. Over the study period, populations at two sites were stable and the third experienced significant population growth. Mean annual survival of individuals was 0.89 and invariant across size classes. Altogether, line transect distance sampling is important for assessing landscape-scale abundance of tortoises but may fail to detect local clusters of high-density sites important for population persistence. Our mark-recapture efforts at the local scale revealed that small populations on these high-density sites can exhibit long-term stability or growth even though they do not meet current established criteria for viability. Improved models that incorporate immigration and emigration and better reflect dynamics of peripheral populations would assist in determining how such populations best contribute to species recovery and regional conservation targets.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

DUAL SUPERMASSIVE BLACK HOLE CANDIDATES IN THE AGN AND GALAXY EVOLUTION SURVEY

Dual supermassive black holes (SMBHs) with kiloparsec-scale separations in merger-remnant galaxies are informative tracers of galaxy evolution, but the avenue for identifying them in large numbers for such studies is not yet clear. One promising approach is to target spectroscopic signatures of systems where both SMBHs are fueled as dual active galactic nuclei (AGNs), or where one SMBH is fueled as an offset AGN. Dual AGNs may produce double-peaked narrow AGN emission lines, while offset AGNs may produce single-peaked narrow AGN emission lines with line-of-sight velocity offsets relative to the host galaxy. We search for such dual and offset systems among 173 Type 2 AGNs at z < 0.37 in the AGN and Galaxy Evolution Survey (AGES), and we find two double-peaked AGNs and five offset AGN candidates. When we compare these results to a similar search of the DEEP2 Galaxy Redshift Survey and match the two samples in color, absolute magnitude, and minimum velocity offset, we find that the fraction of AGNs that are dual SMBH candidates increases from z = 0.25 to z = 0.7 by a factor of ∼6 (from 2/70 to 16/91, or 2.9{sup +3.6}{sub -1.9}% to 18{sup +5}{sub -5}%). This may be associated with the rise in the galaxy merger fraction over the same cosmic time. As further evidence for a link with galaxy mergers, the AGES offset and dual AGN candidates are tentatively ∼3 times more likely than the overall AGN population to reside in a host galaxy that has a companion galaxy (from 16/173 to 2/7, or 9{sup +3}{sub -2}% to 29{sub -19}{sup +26}%). Follow-up observations of the seven offset and dual AGN candidates in AGES will definitively distinguish velocity offsets produced by dual SMBHs from those produced by narrow-line region kinematics, and will help sharpen our observational approach to detecting dual SMBHs.

79 ASTRONOMY AND ASTROPHYSICS↗