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DOE OSTI2025

Evidence for Ga clusters in β-Ga 2 O 3 from Raman spectroscopy and density functional theory

Monoclinic gallium oxide (β-Ga 2 O 3 ) single crystals have a Raman mode at ∼250 cm −1 that is strongly correlated with free-electron density. Prior work attributed this peak to an electronic excitation of a shallow donor impurity band. However, heavily n-type thin films grown by metalorganic chemical vapor deposition or molecular beam epitaxy do not have the peak. In the present work, an alternate model is proposed: the 250 cm −1 Raman peak arises from Ga clusters, defined as two or more Ga atoms that form Ga–Ga bonds. Raman mapping reveals variations in the frequency that are consistent with a distribution of cluster sizes. The intensity of the peak decreases as the temperature is raised, attributed to melting of the Ga clusters. First-principles calculations indicate that the 250 cm −1 mode is due to Ga–Ga bond-stretching vibrations. As the Fermi energy is raised, the formation of Ga–Ga dimers becomes energetically favorable, explaining the correlation between n-type conductivity and the appearance of the Raman peak.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structural analysis of the NifL-NifA complex reveals the molecular basis of anti-activation of nitrogen fixation gene expression in Azotobacter vinelandii

Understanding the molecular basis of regulated nitrogen (N 2 ) fixation is essential for engineering N 2 -fixing bacteria that fulfill the demand of crop plants for fixed nitrogen, reducing our reliance on synthetic nitrogen fertilizers. In Azotobacter vinelandii and many other members of Proteobacteria, the two-component system comprising the anti-activator protein (NifL) and the Nif-specific transcriptional activator (NifA)controls the expression of nif genes, encoding the nitrogen fixation machinery. The NifL-NifA system evolved the ability to integrate several environmental cues, such as oxygen, nitrogen, and carbon availability. The nitrogen fixation machinery is thereby only activated under strictly favorable conditions, enabling diazotrophs to thrive in competitive environments. While genetic and biochemical studies have enlightened our understanding of how NifL represses NifA, the molecular basis of NifA sequestration by NifL depends on structural information on their interaction. Here, we present mechanistic insights into how nitrogen fixation is regulated by combining biochemical and genetic approaches with a low-resolution cryo-electron microscopy (cryo-EM) map of the oxidized NifL-NifA complex. Our findings define the interaction surface between NifL and NifA and reveal how this interaction can be manipulated to generate bacterial strains with increased nitrogen fixation rates able to secrete surplus nitrogen outside the cell, a crucial step in engineering improved nitrogen delivery to crop plants.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1972

Geodetic satellite observations in North American (solution NA-9)

A new detailed geoidal map with claimed accuracies of plus or minus 2 meters (on land), based on gravimetric and satellite data, was presented. With the new geoid and the orthometric heights given, more reliable height constraints were calculated and applied. The basic purpose of this experiment was to compute the new solution NA9 by defining the origin of the system, from the point of view of error propagation, in the most favorable position applying inner constraints and imposing new weighted height constraints to all of the stations. The major differences with respect to formerly published adjustments are presented.

Mueller, I. I.↗

NASA NTRS1989

Non-contact temperature measurements in support of microgravity combustion experiments

Recent conceptual advances in the understanding of combustion science fundamentals in the context of microgravity processes and phenomenology have resulted in an increased demand for diagnostic systems of greater sophistication. Owing primarily to the severe operational constraints that accompany the space flight environment, measurement systems to date remain fairly primative in nature. Qualitative pictures provided by photographic recording media comprise the majority of the existing data, the remainder consisting of the output of conventional transducers, such as thermocouples, hot wires, and pressure transducers. The absence of the rather strong influence of buoyant convection renders microgravity combustion phenomena more fragile than their 1-G counterparts. The emphasis was placed on nonperturbing optical diagnostics. Other factors such as limited supplies of expendable reactants, and periods of microgravity time of sufficient duration, coupled with more fundamental questions regarding inherent length and time scales and reproducibility have favored multipoint or multidimensional techniques. While the development of optical diagnostics for application to combustion science is an extremely active area at present, the peculiarities of space flight hardware severely restrict the feasibility of implementing the majority of techniques which are being utilized in terrestrial applications. The additional requirements for system reliability and operational simplicity have tended to promote somewhat less commonly emphasized techniques such as refractive index mapping and molecular Rayleigh scattering, which are briefly discussed.

Greenberg, Paul S.↗

DOE OSTI2024

Oleaginous Yeast Biology Elucidated With Comparative Transcriptomics

ABSTRACT Extremophilic yeasts have favorable metabolic and tolerance traits for biomanufacturing‐ like lipid biosynthesis, flavinogenesis, and halotolerance – yet the connection between these favorable phenotypes and strain genotype is not well understood. To this end, this study compares the phenotypes and gene expression patterns of biotechnologically relevant yeasts Yarrowia lipolytica , Debaryomyces hansenii , and Debaryomyces subglobosus grown under nitrogen starvation, iron starvation, and salt stress. To analyze the large data set across species and conditions, two approaches were used: a “network‐first” approach where a generalized metabolic network serves as a scaffold for mapping genes and a “cluster‐first” approach where unsupervised machine learning co‐expression analysis clusters genes. Both approaches provide insight into strain behavior. The network‐first approach corroborates that Yarrowia upregulates lipid biosynthesis during nitrogen starvation and provides new evidence that riboflavin overproduction in Debaryomyces yeasts is overflow metabolism that is routed to flavin cofactor production under salt stress. The cluster‐first approach does not rely on annotation; therefore, the coexpression analysis can identify known and novel genes involved in stress responses, mainly transcription factors and transporters. Therefore, this work links the genotype to the phenotype of biotechnologically relevant yeasts and demonstrates the utility of complementary computational approaches to gain insight from transcriptomics data across species and conditions.

Weintraub, Sarah J. [Department of Bioinformatics ↗

NASA NTRS1986

Sr, Nd, and Pb isotopes in Proterozoic intrusives astride the Grenville Front in Labrador - Implications for crustal contamination and basement mapping

Trace element and Pb, Sr, and Nd isotopic compositions of anorthosites and related rocks, and of younger mafic dikes from Harp Lake and Mealy Mountains in Labrador, Canada are estimated and compared. The effects of crustal component contaminants on the isotopic compositions of the dikes are investigated. The correlation between the isotopic data and the crustal contamination model is studied. It is observed that for Harp Lake the initial Sr ratios are higher and the Nd values are lower than Mealy samples, and the data do not correspond to the crustal contamination model; however, the Pb isotope data favor a crustal contamination model. It is noted that the Labrador segment of the Grenville Front appears to coincide with the southern margin of the Archean North Atlantic craton, and may represent a pre mid-Proterozoic suture.

Ashwal, L. D.↗

DOE OSTI2022

Atomic Scale Crystal Field Mapping of Polar Vortices in Oxide Superlattices

Polar vortices in oxide superlattices can be utilized as potential candidates for data storage applications due to their unique polarization topologies. The structure and dipole arrangement in polar vortices has been studied via X-ray scattering techniques, (scanning) transmission electron microscopy ((S)/TEM) and computational calculations. However, the fundamental correlation between the atomic structure and the electronic structure (which is manifested in the chemical bonding) has heretofore not been explored. Further, The hybridization between nominally empty $\textit{d}$ orbitals on the B-site with the occupied O 2$\textit{p}$ orbitals favors the condensation of a polar (ferroelectric) state in $\textit{AB}$O 3 perovskite oxides. The complex, continuously rotating local polarization texture of the vortices, in turn, can result in especially intricate $\textit{d}$- orbital interactions. Soft X-ray spectroscopy can probe these interactions at the transition metal $\textit{L}$-edge, but these techniques do not have the spatial resolution to resolve variations within one vortex (~5 nm region). Electron energy loss spectroscopy (EELS) in the STEM mode uses inelastically scattered electrons to probe the core-shell excitations (empty density of states) of transition metals at atomic resolution.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1987

Designing Echelle Spectrographs

Performance numbers and output maps computed from inputs supplied by user. Echelle Spectrograph Design Aid program (EGRAM) aids in design of spectrographic systems that utilize echelle/first-order crossdisperser combinations. Optical combination causes two-dimensional echellogram to fall on detector. Describes echellogram with enough detail to enable user to judge effectively feasibility of spectrograph design. By iteratively altering system parameters, desired echellogram achieved without making physical model. Calculates system parameters accurately to first order and compare favorably to results from raytracing techniques. EGRAM written in two versions. FORTRAN 77, and Microsoft BASIC A.

Dantzler, A.↗

NASA NTRS1988

Tidal dissipation, surface heat flow, and figure of viscoelastic models of Io

The deformation of Io, the tidal dissipation rate, and its interior spatial distribution are investigated by means of numerical simulations based on (1) a three-layer model (with dissipation in the mantle) or (2) a four-layer model (with dissipation in the asthenosphere). The mathematical derivation of the models is outlined; the selection of the input-parameter values is explained; the results are presented in extensive graphs and contour maps; and the constraints imposed on the models by observational data on the hot-spot distribution, tidal deformation, and gravity field are discussed in detail. It is found that both dissipation mechanisms may play a role on Io: model (2) is better able to explain the concentration of hot spots near the equator, while the presence of a large hot spot near the south pole (if confirmed by observations) would favor model (1).

Segatz, M.↗

NASA NTRS2005

Lunar and Planetary Science XXXVI, Part 7

Topics discussed include: Lunar Geologic Mapping: Preliminary Mapping of Copernicus Quad High-Resolution Topography of Layers in the Valles Marineris Via Thermoclinometry ; The Critical Importance of Data Reduction Calibrations in the Interpretability of S-type Asteroid Spectra; (sup 238)U-(sup 206)Pb Age and Uranium-Lead Isotope Systematics of Mare Basalt 10017; Morphological Investigations of Martian Spherules, Comparisons to Collected Terrestrial Counterparts; The Vapor Pressure of Palladium at Temperatures up to 1973K; Areas of Favorable Illumination at the Lunar Poles Calculated from Topography; An Indigenous Origin for the South Pole-Aitken Basin Thorium Anomaly; Ar-Ar Ages of Nakhlites Y000593, NWA998, and Nakhla and CRE Ages of NWA998; Experiments on the Acoustic Properties of Titan-like Atmospheres; Analysis of Downstream Transitions in Morphology and Structure of Lava Channels on Mars; Structure and Bonding of Carbon in Clays from CI Carbonaceous Chondrites; Comparison of Three Hydrogen Distributions at the Equator of Mars; An Impact Origin for the Foliation of Ordinary Chondrites; A New Micrometeorite Collection from Antarctica and Its Preliminary Characterization by Microobservation, Microanalysis and Magnetic Methods; Volcanic Plumes and Plume Deposits on Io; Results of the Alpha-Particle-X-Ray Spectrometer on Board of the Mars Exploration Rovers; Effects of Oceans on Atmospheric Loss During the Stage of Giant Impacts; and Identification of Predominant Ferric Signatures in Association to the Martian Sulfate Deposits

Source record↗

NASA NTRS1994

Hubble Space Telescope Planetary Camera observations of Arp 220

Planetary Camera images of peculiar galaxy Arp 220 taken with V, R, and I band filters reveal a very luminous object near the position of the western radio continuum source, assumed to be the major nucleus, ans seven lesser objects within 2 sec of this position. The most luminous object is formally coincident with the radio source to within the errors of Hubble Space Telescope (HST) pointing accuracy, but we have found an alternate, more compelling alignment of maps in which the eastern radio source coincides with one of the lesser objects and the OH radio sources reside near the surfaces of other optical objects. The proposed centering places the most luminous object 150 pc (0.4 sec) away from the western radio source. We explore the possibilities that the objects are either holes in the dense dust distribution, dusty clouds reflecting a hidden bright nucleus, or associations of bright young stars. We favor the interpretation that at least the brightest two objects are massive young star associations with luminosities 10(exp 9) to 10(exp 11) solar luminosity, but highly extinguished by intervening dust. These massive associations should fall into the nucleus on a time scale of 10(exp 8) yr. About 10% of the enigmatic far-IR flux arises from the observed objects. In addition, if the diffuse starlight out to a radius of 8 sec is dominated by stars with typical ages of order 10(exp 8) yr (the time since the alleged merger of two galaxies), as indicated by the blue colors at larger radius, then the lower limit to the reradiation of diffuse starlight contributes 3 x 10(exp 11) solar luminosity to the far-infrared flux, or greater than or equal to 25% of the total far-IR flux. Three additional bright objects (M(sub V) approximately equals -13) located about 6 sec from the core are likely young globular clusters, but any of these could be recently exploded supernovae instead. The expected supernovae rate, if the dominant energy source is young stars, is about one per month for the region where the intense far-infrared flux originates. Also, individual giant dust clouds are visible in these images. Their typical size is 300 pc (1 sec).

Shaya, Edward J.↗

NASA NTRS2006

Computational Analysis of a Chevron Nozzle Uniquely Tailored for Propulsion Airframe Aeroacoustics

A computational flow field and predicted jet noise source analysis is presented for asymmetrical fan chevrons on a modern separate flow nozzle at take off conditions. The propulsion airframe aeroacoustic asymmetric fan nozzle is designed with an azimuthally varying chevron pattern with longer chevrons close to the pylon. A baseline round nozzle without chevrons and a reference nozzle with azimuthally uniform chevrons are also studied. The intent of the asymmetric fan chevron nozzle was to improve the noise reduction potential by creating a favorable propulsion airframe aeroacoustic interaction effect between the pylon and chevron nozzle. This favorable interaction and improved noise reduction was observed in model scale tests and flight test data and has been reported in other studies. The goal of this study was to identify the fundamental flow and noise source mechanisms. The flow simulation uses the asymptotically steady, compressible Reynolds averaged Navier-Stokes equations on a structured grid. Flow computations are performed using the parallel, multi-block, structured grid code PAB3D. Local noise sources were mapped and integrated computationally using the Jet3D code based upon the Lighthill Acoustic Analogy with anisotropic Reynolds stress modeling. In this study, trends of noise reduction were correctly predicted. Jet3D was also utilized to produce noise source maps that were then correlated to local flow features. The flow studies show that asymmetry of the longer fan chevrons near the pylon work to reduce the strength of the secondary flow induced by the pylon itself, such that the asymmetric merging of the fan and core shear layers is significantly delayed. The effect is to reduce the peak turbulence kinetic energy and shift it downstream, reducing overall noise production. This combined flow and noise prediction approach has yielded considerable understanding of the physics of a fan chevron nozzle designed to include propulsion airframe aeroacoustic interaction effects.

Massey, Steven J.↗

NASA NTRS2019

Usability Test of a Prototype UAS Awareness Interface for Public Users

A tool to give the public a window into Unmanned Aerial Systems (UAS) Traffic Management (UTM) operations was created from an existing data collection tool. The interface included a map and a table showing details about UAS operations that could be queried in a number of ways. Eleven participants attended the study, successfully completing a 19-item task set in about 30 minutes. They correctly found information for 87% of the non-subjective tasks at a rate of around a minute per task, and rated the usability of the tool at the end of the session above the industry benchmark. Participants gave favorable reviews of the "public portal tool", even reporting that they would be satisfied with less information that it presented. There were one or two elements of the display that users found distracting and some navigation functions that need improvement, but on balance, the public representatives liked the features they saw in, and had few criticisms of, the public portal tool. One important issue for the small Unmanned Aerial System community to resolve will be how much or how little information should be available about UTM operations to members of the public.

Martin, Lynne H.↗

NASA NTRS2019

Usability Test of a Prototype UAS (Unmanned Aircraft Systems) Awareness Interface for Public Users

Martin, Lynne H.↗

DOE OSTI2021

Characterizing Signatures of Geothermal Exploration Data with Machine Learning Techniques: An Application to the Nevada Play Fairway Analysis

We are introducing machine learning methods to the play fairway analysis to generate geothermal potential maps to support the evaluation of geothermal resource potential and the exploration for undiscovered blind geothermal systems in the Nevada Great Basin region. Our project aims to identify new ways to combine the play fairway data and empirically organize relationships between feature weights and labels in an improved workflow. As a means of doing this, we introduce machine learning methods to evaluate the influence of certain geological and geophysical features/feature sets in predicting geothermal favorability. This report highlights promising approaches based on supervised and unsupervised learning methods. First, we demonstrate a filter method applied to supervised classification modeling. The supervised filter method is based on permutation analysis to evaluate every possible feature combination/drop out scenario and rank feature influence based on the performance variance of supervised classification models. Additionally, we present an unsupervised factor analysis based on principal component analysis coupled with a semi-supervised kmeans clustering algorithm. This analysis allows us to identify the optimal number of groups/clusters for training sites and structural settings to identify feature patterns including correlation, variance, and latent and dominant feature relationships. The results from these methods offer a promising avenue for identifying favorable sources of predictive information to identify the locations of blind geothermal systems and furthering our understanding of complex geothermal feature and label relationships in the Great Basin region and beyond.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

IrrigationViz: A Geospatial Visualization Application to Facilitate Irrigation Modernization

Irrigation water delivery infrastructure, such as canals and pipelines, are essential to agriculture in the Western U.S., yet many of these systems are reaching the end of their useful lives. Reinvestment can achieve a wide variety of benefits, from water conservation to energy savings or renewable energy generation. Modernization requires significant planning, design, and implementation funding which can be a challenge for many irrigation districts. Here, this paper introduces IrrigationViz, a web-based mapping application designed to help irrigation districts visualize and generate high-level cost and benefit estimates for infrastructure modernization projects. These estimates can help water managers identify projects that benefit from additional engineering resources and ultimately obtain funding. IrrigationViz includes map interactions, graphs, and visualization components to facilitate planning and communication to stakeholders and funders. IrrigationViz combines user-provided information about a water-delivery system with public datasets and basic engineering formulas to generate estimates of the benefits of reinvestment. Estimates include the amount of water seepage in earthen canals, potential hydropower generation associated with replacing a canal with a pressurized pipe, and pipe size recommendations. We found that hydropower generation estimates compared favorably with real world projects, but seepage loss estimates showed high variability relative to on-the-ground measurements

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Nramp: Deprive and conquer?

Solute carriers 11 (Slc11) evolved from bacterial permease (MntH) to eukaryotic antibacterial defense (Nramp) while continuously mediating proton (H+)-dependent manganese (Mn2+) import. Also, Nramp horizontal gene transfer (HGT) toward bacteria led to mntH polyphyly. Prior demonstration that evolutionary rate-shifts distinguishing Slc11 from outgroup carriers dictate catalytic specificity suggested that resolving Slc11 family tree may provide a function-aware phylogenetic framework. Hence, MntH C (MC) subgroups resulted from HGTs of prototype Nramp (pNs) parologs while archetype Nramp (aNs) correlated with phagocytosis. PHI-Blast based taxonomic profiling confirmed MntH B phylogroup is confined to anaerobic bacteria vs. MntH A (MA)’s broad distribution; suggested niche-related spread of MC subgroups; established that MA-variant MH, which carries ‘eukaryotic signature’ marks, predominates in archaea. Slc11 phylogeny shows MH is sister to Nramp. Site-specific analysis of Slc11 charge network known to interact with the protonmotive force demonstrates sequential rate-shifts that recapitulate Slc11 evolution. 3D mapping of similarly coevolved sites across Slc11 hydrophobic core revealed successive targeting of discrete areas. The data imply that pN HGT could advantage recipient bacteria for H+-dependent Mn2+ acquisition and Alphafold 3D models suggest conformational divergence among MC subgroups. It is proposed that Slc11 originated as a bacterial stress resistance function allowing Mn2+-dependent persistence in conditions adverse for growth, and that archaeal MH could contribute to eukaryogenesis as a Mn2+ sequestering defense perhaps favoring intracellular growth-competent bacteria.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

Two neural network algorithms for designing optimal terminal controllers with open final time

Multilayer neural networks, trained by the backpropagation through time algorithm (BPTT), have been used successfully as state-feedback controllers for nonlinear terminal control problems. Current BPTT techniques, however, are not able to deal systematically with open final-time situations such as minimum-time problems. Two approaches which extend BPTT to open final-time problems are presented. In the first, a neural network learns a mapping from initial-state to time-to-go. In the second, the optimal number of steps for each trial run is found using a line-search. Both methods are derived using Lagrange multiplier techniques. This theoretical framework is used to demonstrate that the derived algorithms are direct extensions of forward/backward sweep methods used in N-stage optimal control. The two algorithms are tested on a Zermelo problem and the resulting trajectories compare favorably to optimal control results.

Plumer, Edward S.↗