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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electronic Structures and Magnetism of Zr-, Th-, and U-based Metal-Organic Frameworks (MOFs) by Density Functional Theory

Metal-organic frameworks (MOFs) have recently gained wide interest as candidate materials for nuclear waste immobilization. While the fundamental thermodynamic properties, such as the substitution energies determine the favorability of radionuclide sequestration by utilization of a MOF matrix, the studies of MOF electronic structure reveal the role of d-, and/or f-electrons on changes in physical properties of actinide-containing materials. We use density functional theory (DFT) calculations to investigate the electronic structures of Zr-, Th-, and U-MOFs, including their electronic band structures and, where appropriate, their magnetic properties. We employ various DFT methods including DFT+U, collinear spin-polarization, spin-orbit coupling, and different flavors of exchange-correlation functionals to assess the robustness to the specific exchange-correlation functional. Unlike the Zr-, and Th-MOFs, the U-MOF is found to be sensitive to electron localization and spin; hence we explore the magnetic structure of the U-MOF in further detail.

Metal-Organic Framework, MOF, Actinides, DFT↗
NASA NTRS2015

Mineralogical Analysis of the Oppia Quadrangle of Asteroid (4) Vesta: Evidence for Occurrence of Moderate-Reflectance Hydrated Minerals

Quadrangle Av-10 'Oppia' is one of five quadrangles that cover the equatorial region of asteroid (4) Vesta. This quadrangle is notable for the broad, spectrally distinct ejecta that extend south of the Oppia crater. These ejecta exhibit the steepest ('reddest') visible spectral slope observed across the asteroid and have distinct color properties as seen in multispectral composite images. Compared to previous works that focused on the composition and nature of unusual ('orange') ejecta found on Vesta, here we take into account a broader area that includes several features of interest, with an emphasis on mineralogy as inferred from data obtained by Dawn's Visible InfraRed mapping spectrometer (VIR). Our analysis shows that the older northern and northeastern part of Av-10 is dominated by howardite-like material, while the younger southwestern part, including Oppia and its ejecta blanket, has a markedly eucritic mineralogy. The association of the mineralogical information with the geologic and topographic contexts allows for the establishment of relationships between the age of the main formations observed in this quadrangle and their composition. A major point of interest in the Oppia quadrangle is the spectral signature of hydrous material seen at the local scale. This material can be mapped by using high-resolution VIR data, combined with multispectral image products from the Dawn Framing Camera (FC) so as to enable a clear correlation with specific geologic features. Hydrated mineral phases studied previously on Vesta generally correlate with low-albedo material delivered by carbonaceous asteroids. However, our analysis shows that the strongest OH signature in Av-10 is found in a unit west of Oppia, previously mapped as 'light mantle material' and showing moderate reflectance and a red visible slope. With the available data we cannot yet assess the presence of water in this material. However, we offer a possible explanation for its origin.

Asteroids↗
DOE OSTI2026

Site specific porosity-thermal performance correlations in neutron irradiated U-10Zr fuel

In this work, we present a site-specific three-dimensional analysis of porosity evolution in neutron-irradiated U–10Zr metallic fuel using high-resolution synchrotron X-ray tomography. Focused ion beam cubic lift-outs from four radial positions—fuel center, middle, edge, and fuel-cladding interaction (FCCI) zones—were imaged, reconstructed, and segmented to quantify pore volume, density, morphology, and pore connectivity. Porosity increased modestly from 5.5% at the center to 10.5% at the edge, yet pore number density increased by over two orders of magnitude in the fuel portion near the FCCI interface (from 4.8 x 10 4 to 6.0 x 10 6 pores/mm 3 ). Morphological classification revealed a progression from small spherical pores at the center to equiaxed and tortuous networks at the periphery, with enhanced orientation along the radial direction. Connectivity and permeability analysis reveal that the FCCI region maintains dense, highly interconnected pores despite a moderate volume fraction, enabling rapid fission gas transport and lanthanide migration. Effective thermal conductivity models incorporating sodium logging confirm that these site-specific pore features critically influenced heat transport during reactor irradiation. These findings demonstrate that pore topology—not just porosity fraction—controls thermal performance and thermal pathways in U–10Zr fuels, impacting fuel thermal performance in a reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2016

Comparison of Spatial Correlation Parameters between Full and Model Scale Launch Vehicles

The current vibro-acoustic analysis tools require specific spatial correlation parameters as input to define the liftoff acoustic environment experienced by the launch vehicle. Until recently these parameters have not been very well defined. A comprehensive set of spatial correlation data were obtained during a scale model acoustic test conducted in 2014. From these spatial correlation data, several parameters were calculated: the decay coefficient, the diffuse to propagating ratio, and the angle of incidence. Spatial correlation data were also collected on the EFT-1 flight of the Delta IV vehicle which launched on December 5th, 2014. A comparison of the spatial correlation parameters from full scale and model scale data will be presented.

Kenny, Jeremy↗
NASA NTRS1992

Correlation Of N2O And O3 In The Atmosphere

Report describes study of correlation between concentrations of nitrous oxide and ozone in atmosphere of Antarctic region during late austral winter. Strong anticorrelation provides signature of air in lower stratosphere; alteration of correlation at specific sites indicate loss of ozone or mixing of perturbed and unperturbed air. Positive correlation interpreted as evidence of chemical depletion of ozone or horizontal mixing of normal air from lower stratosphere with ozone-depleted air from vortex.

Strahan, S. E.↗
NASA NTRS1985

The (RH+t) aging correlation. Electrical resistivity of PVB at various temperatures and relative humidities

Electrical products having organic materials functioning as pottants, encapsulants, and insulation coatings are commonly exposed to elevated conditions of temperature and humidity. In order to assess service life potential from this method of accelerated aging, it was empirically observed that service life seems proportional to an aging correlation which is the sum of temperature in degrees Celsius (t), and the relative humidity (RH) expressed in percent. Specifically, the correlation involves a plot of time-to-failure on a log scale versus the variable RH + T plotted on a linear scale. A theoretical foundation is provided for this empirically observed correlation by pointing out that the correlation actually involves a relationship between the electrical resistivity (or conductivity) of the organic material, and the variable RH + t. If time-to-failure is a result of total number of coulombs conducted through the organic material, then the correlation of resistivity versus RH + t is synonymous with the empirical correlation of time-to-failure versus RH + t.

Cuddihy, E. F.↗
DOE OSTI2023

Using electron energy-loss spectroscopy to measure nanoscale electronic and vibrational dynamics in a TEM

Electron energy-loss spectroscopy (EELS) can measure similar information to x-ray, UV–Vis, and IR spectroscopies but with atomic resolution and increased scattering cross-sections. Recent advances in electron monochromators have expanded EELS capabilities from chemical identification to the realms of synchrotron-level core-loss measurements and to low-loss, 10–100 meV excitations, such as phonons, excitons, and valence structures. EELS measurements are easily correlated with electron diffraction and atomic-scale real-space imaging in a transmission electron microscope (TEM) to provide detailed local pictures of quasiparticle and bonding states. This perspective provides an overview of existing high-resolution EELS (HR-EELS) capabilities while also motivating the powerful next step in the field—ultrafast EELS in a TEM. Ultrafast EELS aims to combine atomic-level, element-specific, and correlated temporal measurements to better understand spatially specific excited-state phenomena. Ultrafast EELS measurements also add to the abilities of steady-state HR-EELS by being able to image the electromagnetic field and use electrons to excite photon-forbidden and momentum-specific transitions. We discuss the technical challenges ultrafast HR-EELS currently faces, as well as how integration with in situ and cryo measurements could expand the technique to new systems of interest, especially molecular and biological samples.

Chemistry↗
DOE OSTI2024

Empirical correlations between the function of entropy ( Z S ) and net artificial viscous work in a shock physics hydrocode

Entropy is a state variable that may be obtained from any thermodynamically complete equation of state (EOS). However, hydrocode calculations that output the entropy often contain numerical errors; this is not because of the EOS, but rather the solution techniques that are used in hydrocodes (especially Eulerian) such as convection, remapping, and artificial viscosity. Here, in this work, empirical correlations are investigated to reduce the errors in entropy without altering the solution techniques for the conservation of mass, momentum, and energy. Specifically, these correlations are developed for the function of entropy Z S , and they depend upon the net artificial viscous work, as determined via Sandia National Laboratories’ shock physics hydrocode CTH. These results are a continuation of a prior effort to implement the entropy-based CREST reactive burn model in CTH, and they are presented here to stimulate further interest from the shock physics community. Future work is planned to study higher-dimensional shock waves, shock wave interactions, and possible ties between the empirical correlations and a physical law.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Experimental validation of scintillator detector response to correlated neutrons with MCNP and associated packages

Time, energy, and angle correlated neutrons are emitted in nuclear fission. New, physics-based fission event generators that capture these correlations have been incorporated into MCNP6.2 because correlations can impact nuclear non-proliferation and safeguards systems response. DRiFT is a detector response code that takes MCNP outputs and reproduces laboratory analogous detector quantities. Previous work has compared DRiFT to single detector experiment data and has discussed recent updates to DRiFT specific to correlated fission experiments. In this work, we demonstrate a validation of recent updates to DRiFT for organic scintillator response in correlated fission neutron experiments using a 252Cf source. Furthermore, outputs from MCNP with the FREYA fission event generator were post-processed with DRiFT and compared to experiment data. Simulation and experiment results are in reasonably good agreement for multiple correlated neutron quantities.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Rhizosphere microbiomes diverge among Populus trichocarpa plant-host genotypes and chemotypes, but it depends on soil origin

Abstract Background Plants have developed defense strategies for phytopathogen and herbivore protection via coordinated metabolic mechanisms. Low-molecular weight metabolites produced within plant tissues, such as salicylic acid, represent one such mechanism which likely mediates plant – microbe interactions above and below ground. Salicylic acid is a ubiquitous phytohormone at low levels in most plants, yet are concentrated defense compounds in Populus , likely acting as a selective filter for rhizosphere microbiomes. We propagated twelve Populus trichocarpa genotypes which varied an order of magnitude in salicylic acid (SA)-related secondary metabolites, in contrasting soils from two different origins. After four months of growth, plant properties (leaf growth, chlorophyll content, and net photosynthetic rate) and plant root metabolomics specifically targeting SA metabolites were measured via GC-MS. In addition, rhizosphere microbiome composition was measured via Illumina MiSeq sequencing of 16S and ITS2 rRNA-genes. Results Soil origin was the primary filter causing divergence in bacterial/archaeal and fungal communities with plant genotype secondarily influential. Both bacterial/archaeal and fungal evenness varied between soil origins and bacterial/archaeal diversity and evenness correlated with at least one SA metabolite (diversity: populin; evenness: total phenolics). The production of individual salicylic acid derivatives that varied by host genotype resulted in compositional differences for bacteria /archaea (tremuloidin) and fungi (salicylic acid) within one soil origin (Clatskanie) whereas soils from Corvallis did not illicit microbial compositional changes due to salicylic acid derivatives. Several dominant bacterial (e.g., Betaproteobacteria, Acidobacteria, Verrucomicrobia, Chloroflexi, Gemmatimonadete, Firmicutes ) and one fungal phyla ( Mortierellomycota ) also correlated with specific SA secondary metabolites; bacterial phyla exhibited more negative interactions (declining abundance with increasing metabolite concentration) than positive interactions. Conclusions These results indicate microbial communities diverge most among soil origin. However, within a soil origin, bacterial/archaeal communities are responsive to plant SA production within greenhouse-based rhizosphere microbiomes. Fungal microbiomes are impacted by root SA-metabolites, but overall to a lesser degree within this experimental context. These results suggest plant defense strategies, such as SA and its secondary metabolites, may partially drive patterns of both bacterial/archaeal and fungal taxa-specific colonization and assembly.

16S rRNA↗
DOE OSTI2019

Evolving charge correlations in a hybrid model with both hydrodynamics and hadronic Boltzmann descriptions

Background: Correlations from charge correlation, known as charge balance functions, provide critical tests of the chemical evolution of matter in a heavy-ion collision. Comparisons of experimental balance functions with calculations from parametric descriptions of the final state suggest that the charge production in the earliest stages of a heavy-ion collision are consistent with having generated an amount of light up, down, and strange quarks that are largely consistent with expectations for creating a chemically equilibrate quark-gluon plasma. Purpose: This work describes a full simulation of the evolving correlations superimposed on a state-of-the-art microscopic description of the collision. Methods: The creation and diffusion of balancing charges is modeled on the background of a hybrid description of the evolution based on hydrodynamics, for when the matter’s temperature is above 155 MeV, and a microscopic hadronic simulation, for the breakup stage. The translation of the charge-charge correlation function, indexed by the flavors up, down, and strange, into correlations between specific hadron species is built on the assumption that differential charges enhance differential yields according to statistical equilibrium. Monte Carlo methods are implemented when applicable. Results: The charge balance functions are predicted for pairs indexed by charge alone or by whether the particle pairs are any combination of pions, kaons, or protons. We report comparisons with experiment are remarkably successful except for the proton-kaon balance functions. Conclusions: This demonstrates first that two-particle correlations from charge conservation can be calculated for a state-of-the-art model of the evolution with moderate amounts of computation. Aside from the magnitude of the proton-kaon correlations, the calculations well describe preliminary experimental results from the STAR Collaboration at the Relativistic Heavy Ion Collider. Ignoring the one disagreement, this suggests that the matter in a heavy-ion collision comes close to maintaining chemical equilibrium during the superhadronic stage of a heavy-ion collision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1966

Proceedings of the First Aerospace Mechanisms Symposium

To provide a better opportunity, therefore, for the aerospace mechanisms designer to compare and correlate the specific knowledge gained from a wide variety of important mechanism design efforts, the First Aerospace Mechanisms Symposium was held on 19-20 May 1966. This Symposium, dealing exclusively with aerospace mechanism design and development, was sponsored by the Jet Propulsion Laboratory of the California Institute of Technology, Lockheed Missiles & Space Company, and the University of Santa Clara. The first aerospace symposium with such broad sponsorship, is supplied the first forum for an extensive discussion in depth of ideas, problems, and accomplishments regarding aerospace mechanisms. It stressed the practical aspects, with emphasis on actual flight test data and correlation with analytical predictions. This volume presents the papers offered at the Symposium in order to provide the aerospace mechanisms designer with a useful source of ideas and information and to serve as a stimulant to the continuance of a periodic professional interchange in the field of aerospace mechanisms.

Conference↗
NASA NTRS2016

Cometary Origin of Atmospheric Methane Variations on Mars Unlikely

The detection of methane in the atmosphere of Mars was first reported in 2004. Since then a number of independent observations of methane have been reported, all showing temporal variability. Up until recently, the origin of methane was attributed to sources either indigenous to Mars or exogenous, where methane is a UV degradation byproduct of organics falling on to the surface. Most recently, a new hypothesis has been proposed that argues that the appearance and variation of methane are correlated with specific meteor events at Mars. Indeed, extraplanetary material can be brought to a planet when it passes through a meteoroid stream left behind by cometary bodies orbiting the Sun. This occurs repeatedly at specific times in a planet's year as streams tend to be fairly stable in space. In this paper, we revisit this latest hypothesis by carrying out a complete analysis of all available data on Mars atmospheric methane, including the very recent data not previously published, together with all published predicted meteor events for Mars. Whether we consider the collection of individual data points and predicted meteor events, whether we apply statistical analysis, or whether we consider different time spans between high methane measurements and the occurrence of meteor events, we find no compelling evidence for any correlation between atmospheric methane and predicted meteor events.

methane↗
DOE OSTI2019

Light-Stress Influences the Composition of the Murine Gut Microbiome, Memory Function, and Plasma Metabolome

The gut microbiome plays an important role in the mammalian host and when in proper balance helps protect health and prevent disease. Host environmental stress and its influence on the gut microbiome, health and disease is an emerging area of research. Exposures to unnatural light cycles are becoming increasingly common due to travel and shift work. However, much remains unknown about how these changes influence the microbiome and host health. This information is needed to understand and predict the relationship between the microbiome and host response to altered sleep cycles. In the present study, we exposed three cohorts of mice to different light cycle regimens for 12 consecutive weeks; including continuous light, continuous dark and a standard light dark regimen consisting of 12 hours light followed by 12 hours of dark. After exposure, motor and memory behavior, and the composition of the fecal microbiome and plasma metabolome were measured. Memory potential was significantly reduced in mice exposed to continuous light, whereas rotarod performance was minimally affected. The overall structure of the microbiome was relatively constant over time. However, Bacteroidales Rikenellaceae was relatively more abundant in mice exposed to continuous dark, while Bacteroidales S24-7 was relatively more abundant in mice exposed to continuous light. Several plasma metabolites, including glucose, tryptophan, pyruvate and several unidentified metabolites, were correlated to continuous dark and light exposure conditions. Specific metabolites were correlated to the abundances of specific microorganisms based on light exposure. This study provides the foundation for future studies into the mechanisms underlying the role of the gut microbiome on the murine host during light-dark stress.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2015

Gear Tooth Wear Detection Algorithm

Vibration-based condition indicators continue to be developed for Health Usage Monitoring of rotorcraft gearboxes. Testing performed at NASA Glenn Research Center have shown correlations between specific condition indicators and specific types of gear wear. To speed up the detection and analysis of gear teeth, an image detection program based on the Viola-Jones algorithm was trained to automatically detect spiral bevel gear wear pitting. The detector was tested using a training set of gear wear pictures and a blind set of gear wear pictures. The detector accuracy for the training set was 75 percent while the accuracy for the blind set was 15 percent. Further improvements on the accuracy of the detector are required but preliminary results have shown its ability to automatically detect gear tooth wear. The trained detector would be used to quickly evaluate a set of gear or pinion pictures for pits, spalls, or abrasive wear. The results could then be used to correlate with vibration or oil debris data. In general, the program could be retrained to detect features of interest from pictures of a component taken over a period of time.

Delgado, Irebert R.↗
DOE OSTI2020

Uncovering the Core Microbiome and Distribution of Palmerolide in Synoicum adareanum Across the Anvers Island Archipelago, Antarctica

Polar marine ecosystems hold the potential for bioactive compound biodiscovery, based on their untapped macro- and microorganism diversity. Characterization of polar benthic marine invertebrate-associated microbiomes is limited to few studies. This study was motivated by our interest in better understanding the microbiome structure and composition of the ascidian, Synoicum adareanum, in which palmerolide A (PalA), a bioactive macrolide with specificity against melanoma, was isolated. PalA bears structural resemblance to a hybrid nonribosomal peptide-polyketide that has similarities to microbially-produced macrolides. We conducted a spatial survey to assess both PalA levels and microbiome composition in S. adareanum in a region of the Antarctic Peninsula near Anvers Island (64°46' S, 64°03' W). PalA was ubiquitous and abundant across a collection of 21 ascidians (3 subsamples each) sampled from seven sites across the Anvers Island Archipelago. The microbiome composition (V3–V4 16S rRNA gene sequence variants) of these 63 samples revealed a core suite of 21 bacterial amplicon sequence variants (ASVs)—20 of which were distinct from regional bacterioplankton. ASV co-occurrence analysis across all 63 samples yielded subgroups of taxa that may be interacting biologically (interacting subsystems) and, although the levels of PalA detected were not found to correlate with specific sequence variants, the core members appeared to occur in a preferred optimum and tolerance range of PalA levels. These results, together with an analysis of the biosynthetic potential of related microbiome taxa, describe a conserved, high-latitude core microbiome with unique composition and substantial promise for natural product biosynthesis that likely influences the ecology of the holobiont.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

The Anisotropic Adsorption of De Novo Allosteric Two‐Component Protein Fibers on Mica Surfaces

Protein adsorption at solid–liquid interfaces underlies many biomedical and materials applications, yet the mechanisms governing adsorption of proteins and their assemblies remain poorly understood. Here we investigate de novo–designed proteins that self-assemble into three fibrillar morphologies — small (S), large (L), and helical (H)—on muscovite mica. S-fibers are metastable, forming first but diminishing as L- and H-fibers develop and deposit. Adsorption of both fibers and monomers depends on fiber morphology and solvent environment, which is modulated by the substrate. The anisotropic surface features of the fiber types—long axis of S- and L-fibers and helical grooves of H-fibers—correlate with specific crystallographic directions on mica (001). S- and L-fibers align along the unique lattice axis, while the substrate-facing groove of H-fibers preferentially aligns along the remaining symmetry-related directions. Increasing potassium chloride (KCl) concentrations to molar levels alters adsorption, decreasing monomer coverage relative to fibers. These observations, interpreted through the effect of interfacial interface, indicate that ion-mediated modulation of hydration layers governs electrostatic interactions and alignment. This study reveals how coupling between protein topography, substrate crystallography, and hydration structure dictates selective adsorption and orientation of protein assemblies, offering insights for rational biomolecular material design.

AFM↗
DOE OSTI2023

Non-Linear Optics at Twist Interfaces in h-BN/SiC Heterostructures

Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between the layers must be precisely controlled and the layers have to be single crystalline with uniform atomic ordering. Here, in this work, an alternative, simple, and scalable approach is suggested, where nanocrystalline two-dimensional (2D) film on 3D substrates yields twisted-interface-dependent properties. Ultrawide-bandgap hexagonal boron nitride (h-BN) thin films are directly grown on high in-plane lattice mismatched wide-bandgap silicon carbide (4H-SiC) substrates to explore the twist-dependent structure-property correlations. Concurrently, nanocrystalline h-BN thin film shows strong non-linear second-harmonic generation and ultra-low cross-plane thermal conductivity at room temperature, which are attributed to the twisted domain edges between van der Waals stacked nanocrystals with random in-plane orientations. First-principles calculations based on time-dependent density functional theory manifest strong even-order optical nonlinearity in twisted h-BN layers. This work unveils that directly deposited 2D nanocrystalline thin film on 3D substrates could provide easily accessible twist-interfaces, therefore enabling a simple and scalable approach to utilize the 2D-twistronics integrated in 3D material devices for next-generation nanotechnology.

36 MATERIALS SCIENCE↗