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DOE OSTI2023

DFT-based mesoscopic interactions of N adatoms on Cu(100)

The first-principles density functional theory (DFT) method is used to directly calculate the interactions of N atoms of various configurations on Cu(100) surfaces. This allows us to derive a mesoscopic substratemediated interaction model. We find that, for these Cu(100)-supported two-dimensional N clusters, oscillating substrate-mediated interactions obtained from an elastic eigenvector approach including a mesoscopic interacting range (called the mesoscopic model) have reasonable agreement with the DFT results. The DFT periodic boundary conditions are properly mapped into the mesoscopic model. The model is used to analyze the energies of c(2×2) square islands independent of their sizes. Previous experimental studies have shown that, in the low coverage region, N atoms agglomerate to isolated square islands of about 5 nm × 5 nm in size with a c(2×2) structure. With increasing coverage, those islands form regular patterns but do not touch below about 0.4 monolayers. From previous experiments and calculations, the square island pattern shows significant elastic effects which are now confirmed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

Mean PB To Failure - Initial results from a long-term study of disk storage patterns at the RACF

The RACF (RHIC-ATLAS Computing Facility) has operated a large, multi-purpose dedicated computing facility since the mid-l 990's, serving a worldwide, geographically diverse scientific community that is a major contributor to various HEPN projects. A central component of the RACF is the Linux-based worker node cluster that is used for both computing and data storage purposes. It currently has nearly 50,000 computing cores and over 23 PB of storage capacity distributed over 12,000+ (non-SSD) disk drives. The majority of the 12,000+ disk drives provide a cost-effective solution for dCache/XRootD-managed storage, and a key concern is the reliability of this solution over the lifetime of the hardware, particularly as the number of disk drives and the storage capacity of individual drives grow. We report initial results of a long-term study to measure lifetime PB read/written to disk drives in the worker node cluster. We discuss the historical disk drive mortality rate, disk drive manufacturers' published MPTF (Mean PB to Failure) data and how they are correlated to our results. The results help the RACF understand the productivity and reliability of its storage solutions and have implications for other highly-available storage systems (NFS, GPFS, CVMFS, etc) with large I/0 requirements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Construction and comparison of three reference-quality genome assemblies for soybean

Here, we report reference-quality genome assemblies and annotations for two accessions of soybean (Glycine max) and for one accession of Glycine soja, the closest wild relative of G. max. The G. max assemblies provided are for widely used US cultivars: the northern line Williams 82 (Wm82) and the southern line Lee. The Wm82 assembly improves the prior published assembly, and the Lee and G. soja assemblies are new for these accessions. Comparisons among the three accessions show generally high structural conservation, but nucleotide difference of 1.7 single-nucleotide polymorphisms (snps) per kb between Wm82 and Lee, and 4.7 snps per kb between these lines and G. soja. snp distributions and comparisons with genotypes of the Lee and Wm82 parents highlight patterns of introgression and haplotype structure. Comparisons against the US germplasm collection show placement of the sequenced accessions relative to global soybean diversity. Analysis of a pan-gene collection shows generally high conservation, with variation occurring primarily in genomically clustered gene families. We found approximately 40-42 inversions per chromosome between either Lee or Wm82v4 and G. soja, and approximately 32 inversions per chromosome between Wm82 and Lee. We also investigated five domestication loci. For each locus, we found two different alleles with functional differences between G. soja and the two domesticated accessions. The genome assemblies for multiple cultivated accessions and for the closest wild ancestor of soybean provides a valuable set of resources for identifying causal variants that underlie traits for the domestication and improvement of soybean, serving as a basis for future research and crop improvement efforts for this important crop species.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Machine Learning in Seismology: Turning Data into Insights

In this article, we provide an overview of current applications of machine learning (ML) in seismology. ML techniques are becoming increasingly widespread in seismology, with applications ranging from identifying unseen signals and patterns to extracting features that might improve our physical understanding. The survey of the applications in seismology presented here serves as a catalyst for further use of ML. Five research areas in seismology are surveyed in which ML classification, regression, clustering algorithms show promise: earthquake detection and phase picking, earthquake early warning (EEW), ground-motion prediction, seismic tomography, and earthquake geodesy. Lastly, we conclude by discussing the need for a hybrid approach combining data-driven ML with traditional physical modeling.

58 GEOSCIENCES↗

DOE OSTI2017

Magnetized Converging Flows toward the Hot Core in the Intermediate/High-mass Star-forming Region NGC 6334 V

We present Submillimeter Array (SMA) observations at 345 GHz toward the intermediate/high-mass cluster-forming region NGC 6334 V. From the dust emission we spatially resolve three dense condensations, the brightest one presenting the typical chemistry of a hot core. The magnetic field (derived from the dust polarized emission) shows a bimodal converging pattern toward the hot core. The molecular emission traces two filamentary structures at two different velocities, separated by 2 km s{sup −1}, converging to the hot core and following the magnetic field distribution. We compare the velocity field and the magnetic field derived from the SMA observations with magnetohydrodynamic simulations of star-forming regions dominated by gravity. This comparison allows us to show how the gas falls in from the larger-scale extended dense core (∼0.1 pc) of NGC 6334 V toward the higher-density hot core region (∼0.02 pc) through two distinctive converging flows dragging the magnetic field, whose strength seems to have been overcome by gravity.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2003

Nanocrystalline Chalcopyrite Materials (CuInS2 and CuInSe2) via Low-Temperature Pyrolysis of Molecular Single-Source Precursors

Nanometer sized particles of the chalcopyrite compounds CuInS2 and CuInSe2 were synthesized by thermal decomposition of molecular single-source precursors (PPh3)2CuIn(SEt)4 and (PPh3)2CuIn(SePh)4, respectively, in the non-coordinating solvent dioctyl phthalate at temperatures between 200 and 300 C. The nanoparticles range in size from 3 - 30 nm and are aggregated to form roughly spherical clusters of about 500 nm in diameter. X-ray diffraction of the nanoparticle powders shows greatly broadened lines indicative of very small particle sizes, which is confirmed by TEM. Peaks present in the XRD can be indexed to reference patterns for the respective chalcopyrite compounds. Optical spectroscopy and elemental analysis by energy dispersive spectroscopy support the identification of the nanoparticles as chalcopyrites.

Castro, Stephanie L.↗

NASA NTRS2001

Porosity and Variations in Microgravity Aerogel Nano-Structures: New Laser Speckle Characterization Methods - 2

The transition from sol to gel is a process that is critical to the properties of engineered nanomaterials, but one with few available techniques for observing the dynamic processes occurring during the evolution of the gel network. Specifically, the observation of various cluster aggregation models, such as diffusion-limited and reaction-limited cluster growth can be quite difficult. This can be rather important as the actual aggregation model can dramatically influence the mechanical properties of gels, and is significantly affected by the presence of convective flows, or their absence in microgravity. We have developed two new non-intrusive optical methods for observing the aggregation processes within gels in real time. These make use of the dynamic behavior of laser speckle patterns produced when an intense laser source is passed through a gelling sol. The first method is a simplified time-correlation measurement, where the speckle pattern is observed using a CCD camera and information on the movement of the scattering objects is readily apparent. This approach is extremely sensitive to minute variations in the flow field as the observed speckle pattern is a diffraction-based image, and is therefore sensitive to motions within the sol on the order of the wavelength of the probing light. Additionally, this method has proven useful in determining a precise time for the gel-point, an event often difficult to measure. Monitoring the evolution of contrast within the speckle field is another method that has proven useful for studying aeration. In this case, speckle contrast is dependent upon the size (correlation length) and number of scattering centers, increasing with increasing size, and decreasing with increasing numbers. The dynamic behavior of cluster growth in gels causes both of these to change simultaneously with time, the exact rate of which is determined by the specific aggregation model involved. Actual growth processes can now be observed, and the effects of varying gravity fields on the growth processes qualitatively described. Results on preliminary ground-based measurements have been obtained.

Hunt, A. J.↗

DOE OSTI2023

Time-Resolved Radioluminescence of the Polynuclear Copper(I) Phosphor Cu4I6²–. Different Temporal responses to Photo, X-Ray, β-Ray and α-Particle Excitation

Described for the first time are the time-resolved radioluminescence (TRRL) properties of the highly luminescent copper(I) cluster Cu4I62– using X-ray, b-ray and a-particle excitation. The copper(I) phosphors are two crystalline salts of this anion, [Na2(18-crown-6)2(H2O)3][Cu4I6] (I) and [Li(benzo-15-crown-5)2(H2O)]2[Cu4I6] (II), that had been shown to display strong photoluminescence (PL) when excited with ultraviolet light. The integrated radioluminescence (RL) spectra observed when pulsed X-rays were used as the excitation source are virtually the same as the PL spectra under comparable conditions. These temporal RL spectra are invariant at all observation times indicating that the observed scintillation occurs from a common excited state (or set of excited states). When the TRRL is collected from excitation with a pulsed X-ray source, b-ray decay from 90Sr or a-decay from 244Cm, the longer components (>2 μs) of the TRRL displayed (in each case) lifetimes comparable to those of the strictly exponential PL decays recorded under pulsed laser UV excitation. However, at shorter observation times (< 500 ns), the RL decay deviated from the exponential model, indicating a markedly different temporal luminescence behavior when these materials were excited with pulsed high energy radiation. Furthermore, this effect was the most pronounced for the a-particle excitation. These results suggest that the absorption of a very high energy X-ray photon, b-ray or a-particle at a site within the crystalline solid leads to a high local density of electronic excited states and that coupling between these states provides an alternative channel for excited state decay. Given that the patterns observed

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2026

Combining ToF‐SIMS and Multivariate Analysis to Resolve Active Sites on Ni‐Based HER Catalysts

Unambiguous identification of active sites in heterogeneous catalysis remains a major challenge, particularly for materials with ultrathin, chemically mixed surface layers. Here, we demonstrate a generalizable approach that combines time-of-flight secondary ion mass spectrometry (ToF-SIMS) with multivariate statistical analysis (principal component analysis [PCA] and multivariate curve resolution [MCR]) to resolve catalytically relevant motifs at the nanoscale. Using Ni electrodes as a model system, PCA distinguished hydroxide-enriched domains from oxide- and metal-rich regions, while MCR decomposed depth profiles and 3D images into hydroxide, oxide, and metallic layers with nanometer resolution. A unique secondary-ion fragment, NiO 3 H 3 − (m/z 108.94), emerged as a marker of hydroxide-rich environments and correlated with hydrogen evolution reaction (HER) activity across a series of Ni electrodes. Complementary density functional theory (DFT) calculations revealed that Ni(OH) 2 clusters adjacent to metallic Ni offer the most favorable water dissociation energetics, establishing the structural origin of the marker. While illustrated here for Ni-based HER, this workflow provides a broadly applicable framework to isolate and rank near-surface patterns that govern catalytic activity, thereby extending ToF-SIMS from a qualitative probe to a predictive tool for active site identification.

HER active sites↗

DOE OSTI2025

Quenching of the octupole rotational band in 71 Ge

The main goal of this study was to enhance the knowledge of the properties of the known octupole rotational band in 71 Ge, including transition rates, and to investigate whether the band persists to higher spin. An experiment at Florida State University using the 62 Ni ( 14 C, 𝛼⁢𝑛) reaction at 50 MeV was used to produce 71 Ge at high spin. An array of ten Compton-suppressed Ge detectors, consisting of three Clover detectors and seven single-crystal detectors, was used to measure the 𝛾 decays in coincidence. An analysis of the resulting coincidence spectra resulted in the placement of 13 additional transitions in the 71 Ge level scheme, one of which (1092 keV) extends the octupole band to a (35/2 − ) state at 8206 keV. However, calculations of the kinematic moment of inertia show that the 1092-keV transition disrupts the rigid rotational pattern and is likely associated with a band crossing, potentially quenching the octupole deformation. Transition strengths inferred from lifetime measurements in the octupole band are not well reproduced by either shell-model calculations using the JUN45 interaction or a semimicroscopic cluster model, while those for the 𝜈⁢𝑔 9/2 band are in good agreement with the corresponding shell-model predictions. Comparisons between the octupole band in 71 Ge and negative-parity bands based on 3 − octupole states in some neighboring even-even nuclei show both similarities and differences. Systematic trends within the 𝜈⁢𝑔 9/2 bands among odd-𝐴 Ge isotopes point to increased collectivity near 𝑁 = 40.

59 ≤ A ≤ 89↗

DOE OSTI2013

A support vector machine classifier reduces interscanner variation in the HRCT classification of regional disease pattern in diffuse lung disease: Comparison to a Bayesian classifier

Purpose: To investigate the effect of using different computed tomography (CT) scanners on the accuracy of high-resolution CT (HRCT) images in classifying regional disease patterns in patients with diffuse lung disease, support vector machine (SVM) and Bayesian classifiers were applied to multicenter data. Methods: Two experienced radiologists marked sets of 600 rectangular 20 Multiplication-Sign 20 pixel regions of interest (ROIs) on HRCT images obtained from two scanners (GE and Siemens), including 100 ROIs for each of local patterns of lungs-normal lung and five of regional pulmonary disease patterns (ground-glass opacity, reticular opacity, honeycombing, emphysema, and consolidation). Each ROI was assessed using 22 quantitative features belonging to one of the following descriptors: histogram, gradient, run-length, gray level co-occurrence matrix, low-attenuation area cluster, and top-hat transform. For automatic classification, a Bayesian classifier and a SVM classifier were compared under three different conditions. First, classification accuracies were estimated using data from each scanner. Next, data from the GE and Siemens scanners were used for training and testing, respectively, and vice versa. Finally, all ROI data were integrated regardless of the scanner type and were then trained and tested together. All experiments were performed based on forward feature selection and fivefold cross-validation with 20 repetitions. Results: For each scanner, better classification accuracies were achieved with the SVM classifier than the Bayesian classifier (92% and 82%, respectively, for the GE scanner; and 92% and 86%, respectively, for the Siemens scanner). The classification accuracies were 82%/72% for training with GE data and testing with Siemens data, and 79%/72% for the reverse. The use of training and test data obtained from the HRCT images of different scanners lowered the classification accuracy compared to the use of HRCT images from the same scanner. For integrated ROI data obtained from both scanners, the classification accuracies with the SVM and Bayesian classifiers were 92% and 77%, respectively. The selected features resulting from the classification process differed by scanner, with more features included for the classification of the integrated HRCT data than for the classification of the HRCT data from each scanner. For the integrated data, consisting of HRCT images of both scanners, the classification accuracy based on the SVM was statistically similar to the accuracy of the data obtained from each scanner. However, the classification accuracy of the integrated data using the Bayesian classifier was significantly lower than the classification accuracy of the ROI data of each scanner. Conclusions: The use of an integrated dataset along with a SVM classifier rather than a Bayesian classifier has benefits in terms of the classification accuracy of HRCT images acquired with more than one scanner. This finding is of relevance in studies involving large number of images, as is the case in a multicenter trial with different scanners.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1985

Detailed X-ray observations of M83

X-ray observation of M83 with the Einstein Observatory indicates an extent and shape for this emission that are comparable to those in the blue band, although the inner 2-arcmin region shows a relative X-ray excess that may be accounted for by a clustering of bulge-type X-ray sources in the inner region of the plane of the galaxy. A lack of correlation in high resolution X-ray observations is noted between X-ray emission and the spiral arm pattern, suggesting that most of the X-ray emission from the plane of M83 is due to unresolved sources, belonging to the 'smooth' disk population, whose ages are in the 100 million-1 billion year range. Attention is given to six bright sources in the plane and nuclear region of M83, whose high X-ray luminosities suggest that they are close accreting binaries.

Trinchieri, G.↗

DOE OSTI2019

Phasor Measurement Units Optimal Placement and Performance Limits for Fault Localization

Here, the performance limits of faults localization are investigated using synchrophasor data. The focus is on a non-trivial operating regime where the number of Phasor Measurement Unit (PMU) sensors available is insufficient to have full observability of the grid state. Proposed analysis uses the Kullback Leibler (KL) divergence between the distributions corresponding to different fault location hypotheses associated with the observation model. This analysis shows that the most likely locations are concentrated in clusters of buses more tightly connected to the actual fault site akin to graph communities. Consequently, a PMU placement strategy is derived that achieves a near-optimal resolution for localizing faults for a given number of sensors. The problem is also analyzed from the perspective of sampling a graph signal, and how the placement of the PMUs i.e. the spatial sampling pattern and the topological characteristic of the grid affect the ability to successfully localize faults. To highlight the superior performance of presented fault localization and placement algorithms, the proposed strategy is applied to a modified IEEE 34, IEEE-123 bus test cases and to data from a real distribution grid. Additionally, the detection of cyber-physical attacks is also examined where PMU data and relevant Supervisory Control and Data Acquisition (SCADA) network traffic information are compared to determine if a network breach has affected the integrity of the system information and/or operations.

42 ENGINEERING↗

DOE OSTI2012

THE ONGOING ASSEMBLY OF A CENTRAL CLUSTER GALAXY: PHASE-SPACE SUBSTRUCTURES IN THE HALO OF M87

The halos of galaxies preserve unique records of their formation histories. We carry out the first combined observational and theoretical study of phase-space halo substructure in an early-type galaxy: M87, the central galaxy in the Virgo cluster. We analyze an unprecedented wide-field, high-precision photometric and spectroscopic data set for 488 globular clusters (GCs), which includes new, large-radius Subaru/Suprime-Cam and Keck/DEIMOS observations. We find signatures of two substructures in position-velocity phase space. One is a small, cold stream associated with a known stellar filament in the outer halo; the other is a large shell-like pattern in the inner halo that implies a massive, hitherto unrecognized accretion event. We perform extensive statistical tests and independent metallicity analyses to verify the presence and characterize the properties of these features, and to provide more general methodologies for future extragalactic studies of phase-space substructure. The cold outer stream is consistent with a dwarf galaxy accretion event, while for the inner shell there is tension between a low progenitor mass implied by the cold velocity dispersion, and a high mass from the large number of GCs, which might be resolved by a {approx}0.5 L* E/S0 progenitor. We also carry out proof-of-principle numerical simulations of the accretion of smaller galaxies in an M87-like gravitational potential. These produce analogous features to the observed substructures, which should have observable lifetimes of {approx}1 Gyr. The shell and stream GCs together support a scenario where the extended stellar envelope of M87 has been built up by a steady rain of material that continues until the present day. This phase-space method demonstrates unique potential for detailed tests of galaxy formation beyond the Local Group.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

PERSPECTIVES ON INTRACLUSTER ENRICHMENT AND THE STELLAR INITIAL MASS FUNCTION IN ELLIPTICAL GALAXIES

Stars formed in galaxy cluster potential wells must be responsible for the high level of enrichment measured in the intracluster medium (ICM); however, there is increasing tension between this truism and the parsimonious assumption that the stars in the generally old population studied optically in cluster galaxies emerged from the same formation sites at the same epochs. We construct a phenomenological cluster enrichment model to demonstrate that ICM elemental abundances are underestimated by a factor >2 for standard assumptions about the stellar population-a discrepancy we call the ''cluster elemental abundance paradox''. Recent evidence of an elliptical galaxy initial mass function (IMF) skewed to low masses deepens the paradox. We quantify the adjustments to the star formation efficiency and IMF, and Type Ia supernovae (SNIa) production efficiency, required to resolve this while being consistent with the observed ICM abundance pattern. The necessary enhancement in metal enrichment may, in principle, originate in the observed stellar population if a larger fraction of stars in the supernova-progenitor mass range form from an IMF that is either bottom-light or top-heavy, with the latter in some conflict with observed ICM abundance ratios. Other alternatives that imply more modest revisions to the IMF, mass return and remnant fractions, and primordial fraction, posit an increase in the fraction of 3-8 M{sub Sun} stars that explode as SNIa or assume that there are more stars than conventionally thought-although the latter implies a high star formation efficiency. We discuss the feasibility of these various solutions and the implications for the diversity of star formation in the universe, the process of elliptical galaxy formation, and the origin of this ''hidden'' source of ICM metal enrichment.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Covert MOF-Based Photoluminescent Tags via Tunable Linker Energetics

We report that the optical anticounterfeiting tags utilize the photoluminescent properties of materials to encode unique patterns, enabling identification and validation of important items and assets. These tags must combine optical complexity with ease of production and authentication to both prevent counterfeiting and to remain practical for widespread use. Metal–organic frameworks (MOFs) based on polynuclear, rare earth clusters are ideal materials platforms for this purpose, combining fine control over structure and composition, with tunable, complex energy transfer mechanisms via both linker and metal components. Here we report the design and synthesis of a set of heterometallic MOFs based on combinations of Eu, Nd, and Yb with the tetratopic linker 1,3,6,8-tetrakis(4-carboxyphenyl)pyrene. The energetics of this linker facilitate the intentional concealment of the visible emissions from Eu while retaining the infrared emissions of Nd and Yb, creating an optical tag with multiple covert elements. Unique to the materials system reported herein, we document the occurrence of a previously not observed 11-metal cluster correlated with the presence of Yb in the MOFs, coexisting with a commonly encountered 9-metal cluster. We demonstrate the utility of these materials as intricate optical tags with both rapid and in-depth screening techniques, utilizing orthogonal identifiers across composition, emission spectra, and emission decay dynamics. This work highlights the important effect of linker selection in controlling the resulting photoluminescent properties in MOFs and opens an avenue for the targeted design of highly complex, multifunctional optical tags.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

A transmission electron microscopy and X-ray photoelectron spectroscopy study of annealing induced γ-phase nucleation, clustering, and interfacial dynamics in reactively sputtered amorphous alumina thin films

Pure α-Al{sub 2}O{sub 3} exhibits a very high degree of thermodynamical stability among all metal oxides and forms an inert oxide scale in a range of structural alloys at high temperatures. We report that amorphous Al{sub 2}O{sub 3} thin films sputter deposited over crystalline Si instead show a surprisingly active interface. On annealing, crystallization begins with nuclei of a phase closely resembling γ-Alumina forming almost randomly in an amorphous matrix, and with increasing frequency near the substrate/film interface. This nucleation is marked by the signature appearance of sharp (400) and (440) reflections and the formation of a diffuse diffraction halo with an outer maximal radius of ≈0.23 nm enveloping the direct beam. The microstructure then evolves by a cluster-coalescence growth mechanism suggestive of swift nucleation and sluggish diffusional kinetics, while locally the Al ions redistribute slowly from chemisorbed and tetrahedral sites to higher anion coordinated sites. Chemical state plots constructed from XPS data and simple calculations of the diffraction patterns from hypothetically distorted lattices suggest that the true origins of the diffuse diffraction halo are probably related to a complex change in the electronic structure spurred by the a-γ transformation rather than pure structural disorder. Concurrent to crystallization within the film, a substantially thick interfacial reaction zone also builds up at the film/substrate interface with the excess Al acting as a cationic source.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Entropy production fluctuations encode collective behavior in active matter

We derive a general lower bound on distributions of entropy production in interacting active matter systems. The bound is tight in the limit that interparticle correlations are small and short-ranged, which we explore in four canonical active matter models. In all models studied, the bound is weak where collective fluctuations result in long-ranged correlations, which subsequently links the locations of phase transitions to enhanced entropy production fluctuations. We develop a theory for the onset of enhanced fluctuations and relate it to specific phase transitions in active Brownian particles. Furthermore, we also derive optimal control forces that realize the dynamics necessary to tune dissipation and manipulate the system between phases. In so doing, we uncover a general relationship between entropy production and pattern formation in active matter, as well as ways of controlling it.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗