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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Thin-film chemical expansion of ceria based solid solutions: laser vibrometry study

The chemical expansion of Pr 0.1 Ce 0.9 O 2-δ (PCO) and CeO 2-δ thin films is investigated in the temperature range between 600 °C and 800 °C by laser Doppler vibrometry (LDV). It enables non-contact determination of nanometer scale changes in film thickness at high temperatures. The present study is the first systematic and detailed investigation of chemical expansion of doped and undoped ceria thin films at temperatures above 650 °C. The thin films were deposited on yttria stabilized zirconia substrates (YSZ), operated as an electrochemical oxygen pump, to periodically adjust the oxygen activity in the films, leading to reversible expansion and contraction of the film. This further leads to stresses in the underlying YSZ substrates, accompanied by bending of the overall devices. Film thickness changes and sample bending are found to reach up to 10 and several hundred nanometers, respectively, at excitation frequencies from 0.1 to 10 Hz and applied voltages from 0–0.75 V for PCO and 0–1 V for ceria. At low frequencies, equilibrium conditions are approached. As a consequence maximum thin-film expansion of PCO is expected due to full reduction of the Pr ions. The lower detection limit for displacements is found to be in the subnanometer range. At 800 °C and an excitation frequency of 1 Hz, the LDV shows a remarkable resolution of 0.3 nm which allows, for example, the characterization of materials with small levels of expansion, such as undoped ceria at high oxygen partial pressure. As the correlation between film expansion and sample bending is obtained through this study, a dimensional change of a free body consisting of the same material can be calculated using the high resolution characteristics of this system. A minimum detectable dimensional change of 5 pm is estimated even under challenging high-temperature conditions at 800 °C opening up opportunities to investigate electro-chemo-mechanical phenomena heretofore impossible to investigate. The expansion data are correlated with previous results on the oxygen nonstoichiometry of PCO thin films, and a defect model for bulk ceria solid solutions is adopted to calculate the cation and anion radii changes in the constrained films during chemical expansion. The constrained films exhibit anisotropic volume expansion with displacements perpendicular to the substrate plane nearly double that of bulk samples. The PCO films used here generate high total displacements of several 100 nm’s with high reproducibility. Consequently, PCO films are identified to be a potential core component of high-temperature actuators. They benefit not only from high displacements at temperatures where most piezoelectric materials no longer operate while exhibiting, low voltage operation and low energy consumption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

NuSTAR AND MULTIFREQUENCY STUDY OF THE TWO HIGH-REDSHIFT BLAZARS S5 0836+710 AND PKS 2149–306

Powerful blazars are flat-spectrum radio quasars whose emission is dominated by a Compton component peaking between a few hundred keV and a few hundred MeV. We observed two bright blazars, PKS 2149–306 at redshift z = 2.345 and S5 0836+710 at z = 2.172, in the hard X-ray band with the Nuclear Spectroscopic Telescope Array satellite. Simultaneous soft-X-rays and UV–optical observations were performed with the Swift satellite, while near-infrared (near-IR) data were obtained with the Rapid Eye Mount telescope. To study their variability, we repeated these observations for both sources on a timescale of a few months. While no fast variability was detected during a single observation, both sources were variable in the X-ray band, up to 50%, between the two observations, with larger variability at higher energies. No variability was detected in the optical/NIR band. These data, together with Fermi-Large Area Telescope, Wide-field Infrared Survey Explorer, and other literature data, are then used to study the overall spectral energy distributions (SEDs) of these blazars. Although the jet nonthermal emission dominates the SED, it leaves the UV band unhidden, allowing us to detect the thermal emission of the disk and to estimate the black hole mass. The nonthermal emission is well reproduced by a one-zone leptonic model by the synchrotron, self-Compton, and external Compton processes. Our data are better reproduced if we assume that the location of the dissipation region of the jet, R{sub diss}, is in between the torus and the broad-line region. The observed variability is explained by changing a minimum number of model parameters by a very small amount.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A Case Study Correlating Innovative Gamma Ray Scanning Detection Systems Data to Surface Soil Gamma Spectrometry Results - 13580

HydroGeoLogic (HGL), Inc. completed a United States Environmental Protection Agency (USEPA) study to characterize radiological contamination at a site near Canoga Park, California. The characterized area contained 470 acres including the site of a prototype commercial nuclear reactor and other nuclear design, testing, and support operations from the 1950's until 1988 [1]. The site history included radiological releases during operation followed by D and D activities. The characterization was conducted under an accelerated schedule and the results will support the project remediation. The project has a rigorous cleanup to background agenda and does not allow for comparison to risk-based guidelines. To target soil sample locations, multiple lines of evidence were evaluated including a gamma radiation survey, geophysical surveys, historical site assessment, aerial photographs, and former worker interviews. Due to the time since production and decay, the primary gamma emitting radionuclide remaining is cesium-137 (Cs-137). The gamma ray survey covered diverse, rugged terrain using custom designed sodium iodide thallium-activated (NaI(Tl)) scintillation detection systems. The survey goals included attaining 100% ground surface coverage and detecting gamma radiation as sensitively as possible. The effectiveness of innovative gamma ray detection systems was tested by correlating field Cs-137 static count ratios to Cs-137 laboratory gamma spectrometry results. As a case study, the area encompassing the former location of the first nuclear power station in the U. S. was scanned, and second by second global positioning system (GPS)-linked gamma spectral data were evaluated by examining total count rate and nuclide-specific regions of interest. To compensate for Compton scattering from higher energy naturally occurring radionuclides (U-238, Th-232 and their progeny, and K-40), count rate ratios of anthropogenic nuclide-specific regions of interest to the total count rate were calculated. From the scanning data, locations with observed Cs-137 ratios exceeding six standard deviations above the mean ratio were mapped in high resolution [2]. Field teams returned to those locations to collect static count measurements using the same detection systems. Soil surface samples were collected at 30 locations and analyzed for Cs-137. An exponential correlation was identified between Cs-137 concentrations in surface soil and field-scanned Cs-137 ratios. The data indicate field minimum detectable concentration (MDC) of Cs-137 at 0.02 Bq/g (0.5 pCi/g) or lower depending on contaminant distribution in soil. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

Fermi/GAMMA-RAY BURST MONITOR OBSERVATIONS OF SGR J0501+4516 BURSTS

We present our temporal and spectral analyses of 29 bursts from SGR J0501+4516, detected with the gamma-ray burst monitor on board the Fermi Gamma-ray Space Telescope during 13 days of the source's activation in 2008 (August 22- September 3). We find that the T{sub 90} durations of the bursts can be fit with a log-normal distribution with a mean value of {approx}123 ms. We also estimate for the first time event durations of soft gamma repeater (SGR) bursts in photon space (i.e., using their deconvolved spectra) and find that these are very similar to the T{sub 90} values estimated in count space (following a log-normal distribution with a mean value of {approx}124 ms). We fit the time-integrated spectra for each burst and the time-resolved spectra of the five brightest bursts with several models. We find that a single power law with an exponential cutoff model fits all 29 bursts well, while 18 of the events can also be fit with two blackbody functions. We expand on the physical interpretation of these two models and we compare their parameters and discuss their evolution. We show that the time-integrated and time-resolved spectra reveal that E{sub peak} decreases with energy flux (and fluence) to a minimum of {approx}30 keV at F = 8.7 x 10{sup -6} erg cm{sup -2} s{sup -1}, increasing steadily afterward. Two more sources exhibit a similar trend: SGRs J1550-5418 and 1806-20. The isotropic luminosity, L{sub iso}, corresponding to these flux values is roughly similar for all sources (0.4-1.5 x 10{sup 40} erg s{sup -1}).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Modeling the distribution of the endangered Jemez Mountains salamander (Plethodon neomexicanus) in relation to geology, topography, and climate

The Jemez Mountains salamander (Plethodon neomexicanus; hereafter JMS) is an endangered salamander restricted to the Jemez Mountains in north-central New Mexico, United States. This strictly terrestrial and lungless species requires moist surface conditions for activities such as mating and foraging. Threats to its current habitat include fire suppression and ensuing severe fires, changes in forest composition, habitat fragmentation, and climate change. Forest composition changes resulting from reduced fire frequency and increased tree density suggest that its current aboveground habitat does not mirror its historically successful habitat regime. However, because of its limited habitat area and underground behavior, we hypothesized that geology and topography might play a significant role in the current distribution of the salamander. We modeled the distribution of the JMS using a machine learning algorithm to assess how geology, topography, and climate variables influence its distribution. The best habitat suitability model indicates that geology type and maximum winter temperature (November to March) were most important in predicting the distribution of the salamander (23.5% and 50.3% permutation importance, respectively). Minimum winter temperature was also an important variable (21.4%), suggesting this also plays a role in salamander habitat. Our habitat suitability map reveals low uncertainty in model predictions, and we found slight discrepancies between the designated critical habitat and the most suitable areas for the JMS. Because geological features are important to its distribution, we recommend that geological and topographical data are considered, both during survey design and in the description of localities of JMS records once detected.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

CORRELATIONS OF THE ARRIVAL DIRECTIONS OF ULTRA-HIGH ENERGY COSMIC RAYS WITH EXTRAGALACTIC OBJECTS AS OBSERVED BY THE TELESCOPE ARRAY EXPERIMENT

We search for correlations between the positions of extragalactic objects and the arrival directions of ultra-high energy cosmic rays (UHECRs) with primary energy E ≥ 40 EeV as observed by the surface detector array of the Telescope Array (TA) experiment during the first 40 months of operation. We examine several public astronomical object catalogs, including the Veron-Cetty and Veron catalog of active galactic nuclei. We count the number of TA events correlated with objects in each catalog as a function of three parameters: the maximum angular separation between a TA event and an object, the minimum energy of the events, and the maximum redshift of the objects. We determine the combination of these parameters that maximizes the correlations, and we calculate the probability of having the same levels of correlations from an isotropic distribution of UHECR arrival directions. No statistically significant correlations are found when penalties for scanning over the above parameters and for searching in several catalogs are taken into account.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

COMPARISON OF PIONEER 10, VOYAGER 1, AND VOYAGER 2 ULTRAVIOLET OBSERVATIONS WITH ANTI-SOLAR LYMAN-ALPHA BACKSCATTER SIMULATIONS

Observations made by ultraviolet (UV) detectors on board Pioneer 10, Voyager 1, and Voyager 2 can be used to analyze the distribution of neutral hydrogen throughout the heliosphere, including the interaction regions of the solar wind and local interstellar medium. Previous studies of the long-term trend of decreasing intensity with increasing heliocentric distance established the need for more sophisticated heliospheric models. Here we use state-of-the-art three-dimensional (3D) magnetohydrodynamic (MHD) neutral models to simulate Lyman-alpha backscatter as would be seen by the three spacecrafts, exploiting a new 3D Monte Carlo radiative transfer code under solar minimum conditions. Both observations and simulations of the UV backscatter intensity are normalized for each spacecraft flight path at {approx}15 AU, and we focus on the slope of decreasing intensity over an increasing heliocentric distance. Comparisons of simulations with Voyager 1 Lyman-alpha data results in a very close match, while the Pioneer 10 comparison is similar due to normalization, but not considered to be in agreement. The deviations may be influenced by a low resolution of photoionization in the 3D MHD-neutral model, a lack of solar cycle activity in our simulations, and possibly issues with instrumental sensitivity. Comparing the slope of Voyager 2 and the simulated intensities yields an almost identical match. Our results predict a large increase in the Lyman-alpha intensity as the hydrogen wall is approached, which would signal an imminent crossing of the heliopause.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Indoor Occupant Counting by RF Backscattering

Building HVAC (heating, ventilation and air conditioning) consumes approximately 13% of all energy consumption in USA. Motion detectors, cameras and user programmable thermostats have been shown to be ineffective for HVAC controls to save energy, mostly due to the user concerns of comfort, reliability and privacy. A new HVAC control system based on real-time occupant counting that is fully automated, highly accurate, economically sensible and preserving privacy and aesthetics can thus bring forth a disruptive impact to this large energy sector. Our indoor occupant monitoring technology is based on the radio-frequency identification system (RFID), deployed in the room, not on the occupants. One reader with four antennas can be deployed on the ceiling or behind the ceiling panels for every thousand square feet in home, office and assisted living, with or without room partitions. The sticker-like passive tag, 10 cents each and maintenance-free, are profusely hidden on the wall or inside the furniture at arbitrary position, preserving privacy and aesthetics. The large number of tags can realize diverse observation points to accommodate arbitrary room layouts, which is impractical by other active units of camera, infrared, radar or lidar. With 20 tags, the system can reliably detect the number of occupants. For 100 tags, occupant posture and location can be known. The technology has been verified in the research labs and test buildings with very high accuracy. When the real-time occupant number can be accurately known without assuming devices on occupants or occupant motion, the building HVAC system can be automated to achieve building energy saving without sacrificing occupant comfort. According to our limited testing in a few types of building models and the simplified cost calculation, the RFID system has low overall cost in production, deployment, operation and maintenance. The signal processing algorithm based on machine learning requires very small number of training cases as most learning is transferrable for various layouts, and very low computational needs during operation, according to our testing in four different room sizes and layouts. In our preliminary estimate from HVAC saving alone, the RFID system can potentially pay for itself within 1.5 years, in addition to the other enhancement in building automation systems (BAS). Our commercialization strategy and business pitch deck focus on venturing this Cornell occupant monitoring technology into BAS and energy management markets. We have identified three broad BAS market segments of senior living, residential buildings, and office buildings. We have put together the minimum viable product characteristics for these identified segments, including analyses on total cost and competing technologies, as well as the fit and technical gaps for these market segments. We intend to bring the technology to market by licensing or partnering with existing BAS vendors. A list of potential collaborators and licensing partner candidates was assembled for different aspects of integrating our technology into a potential product that can be used with BAS.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
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↗
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↗
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↗
DOE OSTI2013

HerMES: COSMIC INFRARED BACKGROUND ANISOTROPIES AND THE CLUSTERING OF DUSTY STAR-FORMING GALAXIES

We present measurements of the auto- and cross-frequency power spectra of the cosmic infrared background (CIB) at 250, 350, and 500 {mu}m (1200, 860, and 600 GHz) from observations totaling {approx}70 deg{sup 2} made with the SPIRE instrument aboard the Herschel Space Observatory. We measure a fractional anisotropy {delta}I/I = 14% {+-} 4%, detecting signatures arising from the clustering of dusty star-forming galaxies in both the linear (2-halo) and nonlinear (1-halo) regimes; and that the transition from the 2- to 1-halo terms, below which power originates predominantly from multiple galaxies within dark matter halos, occurs at k{sub {theta}} {approx} 0.10-0.12 arcmin{sup -1} (l {approx} 2160-2380), from 250 to 500 {mu}m. New to this paper is clear evidence of a dependence of the Poisson and 1-halo power on the flux-cut level of masked sources-suggesting that some fraction of the more luminous sources occupy more massive halos as satellites, or are possibly close pairs. We measure the cross-correlation power spectra between bands, finding that bands which are farthest apart are the least correlated, as well as hints of a reduction in the correlation between bands when resolved sources are more aggressively masked. In the second part of the paper, we attempt to interpret the measurements in the framework of the halo model. With the aim of fitting simultaneously with one model the power spectra, number counts, and absolute CIB level in all bands, we find that this is achievable by invoking a luminosity-mass relationship, such that the luminosity-to-mass ratio peaks at a particular halo mass scale and declines toward lower and higher mass halos. Our best-fit model finds that the halo mass which is most efficient at hosting star formation in the redshift range of peak star-forming activity, z {approx} 1-3, is log(M{sub peak}/M{sub Sun }) {approx} 12.1 {+-} 0.5, and that the minimum halo mass to host infrared galaxies is log(M{sub min}/M{sub Sun }) {approx} 10.1 {+-} 0.6.

79 ASTRONOMY AND ASTROPHYSICS↗