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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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All sourcesNASA NTRSDOE OSTI
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 OSTI2015

Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

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

Measurement‐based correlation approach for power system dynamic response estimation

Understanding power system dynamics is essential for online stability assessment and control applications. Global positioning system‐synchronised phasor measurement units and frequency disturbance recorders (FDRs) make power system dynamics visible and deliver an accurate picture of the overall operation condition to system operators. However, in the actual field implementations, some measurement data can be inaccessible for various reasons, for example, most notably failure of communication. In this study, a measurement‐based approach is proposed to estimate the missing power system dynamics. Specifically, a correlation coefficient index is proposed to describe the correlation relationship between different measurements. Then, the auto‐regressive with exogenous input identification model is employed to estimate the missing system dynamic response. The US Eastern Interconnection is utilised in this study as a case study. The robustness of the correlation approach is verified by a wide variety of case studies as well. Finally, the proposed correlation approach is applied to the real FDR data for power system dynamic response estimation. The results indicate that the correlation approach could help select better input locations and thus improve the response estimation accuracy.

Bai, Feifei↗
DOE OSTI2017

Connection between Stellar Mass Distributions within Galaxies and Quenching Since z = 2

We study the history from z∼2 to z∼0 of the stellar mass assembly of quiescent and star-forming galaxies in a spatially resolved fashion. For this purpose, we use multi-wavelength imaging data from the Hubble Space Telescope (HST) over the GOODS fields and the Sloan Digital Sky Survey (SDSS) for the local population. We present the radial stellar mass surface density profiles of galaxies with M{sub ∗}>10{sup 10} M{sub ⊙}, corrected for mass-to-light ratio (M{sub ∗}/L) variations, and derive the half-mass-radius (R {sub m}), central stellar mass surface density within 1 kpc (Σ{sub 1}) and surface density at R {sub m} (Σ{sub m}) for star-forming and quiescent galaxies and study their evolution with redshift. At fixed stellar mass, the half-mass sizes of quiescent galaxies increase from z∼2 to z∼0 by a factor of ∼3−5, whereas the half-mass sizes of star-forming galaxies increase only slightly, by a factor of ∼2. The central densities Σ{sub 1} of quiescent galaxies decline slightly (by a factor of ≲1.7) from z∼2 to z∼0, while for star-forming galaxies Σ{sub 1} increases with time, at fixed mass. We show that the central density Σ{sub 1} has a tighter correlation with specific star-formation rate (sSFR) than Σ{sub m} and for all masses and redshifts galaxies with higher central density are more prone to be quenched. Reaching a high central density (Σ{sub 1}≳10{sup 10} M{sub ⊙} kpc{sup 2}) seems to be a prerequisite for the cessation of star formation, though a causal link between high Σ{sub 1} and quenching is difficult to prove and their correlation can have a different origin.

79 ASTRONOMY AND ASTROPHYSICS↗
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↗
DOE OSTI2016

MultiDimChemImaging v1.30

The purpose of this software is to correlate and visualize multidimensional chemical images where the different modalities were collected with different resolution and/or offset. List of features: - change dimension of data stored in XYZ (XYcoordinate, value) or Comma Separated Values (CSV) formats via bipolar or bicubic interpolation - determine and apply offset between different modalities - create a multimodal image file from multiple single modalities in Tab Separate Values (TSV) or TissueViewTM (industry standard for chemical image visualization) formats - visualize and save (whole or partial) composite chemical images made of multiple (up to 3 at once) modalities Specific application: correlated multidimensional chemical imaging by AFM-based nano-thermal (nano-TA) analysis coupled to spectroscopy and mass spectrometry for spatially resolved surface analysis. In case of a phase separated polymer film, the modalities were: 1. topography image 203. IR images collected at two different wavelengths 4-5. mass spectral chemical images of two different m/z values.

Kertesz, Vilmos↗
DOE OSTI2017

Early Assessment of Treatment Responses During Radiation Therapy for Lung Cancer Using Quantitative Analysis of Daily Computed Tomography

Purpose: To investigate early tumor and normal tissue responses during the course of radiation therapy (RT) for lung cancer using quantitative analysis of daily computed tomography (CT) scans. Methods and Materials: Daily diagnostic-quality CT scans acquired using CT-on-rails during CT-guided RT for 20 lung cancer patients were quantitatively analyzed. On each daily CT set, the contours of the gross tumor volume (GTV) and lungs were generated and the radiation dose delivered was reconstructed. The changes in CT image intensity (Hounsfield unit [HU]) features in the GTV and the multiple normal lung tissue shells around the GTV were extracted from the daily CT scans. The associations between the changes in the mean HUs, GTV, accumulated dose during RT delivery, and patient survival rate were analyzed. Results: During the RT course, radiation can induce substantial changes in the HU histogram features on the daily CT scans, with reductions in the GTV mean HUs (dH) observed in the range of 11 to 48 HU (median 30). The dH is statistically related to the accumulated GTV dose (R{sup 2} > 0.99) and correlates weakly with the change in GTV (R{sup 2} = 0.3481). Statistically significant increases in patient survival rates (P=.038) were observed for patients with a higher dH in the GTV. In the normal lung, the 4 regions proximal to the GTV showed statistically significant (P<.001) HU reductions from the first to last fraction. Conclusion: Quantitative analysis of the daily CT scans indicated that the mean HUs in lung tumor and surrounding normal tissue were reduced during RT delivery. This reduction was observed in the early phase of the treatment, is patient specific, and correlated with the delivered dose. A larger HU reduction in the GTV correlated significantly with greater patient survival. The changes in daily CT features, such as the mean HU, can be used for early assessment of the radiation response during RT delivery for lung cancer.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Morphological and chemical evidence for cyclic bone growth in a fossil hyaena

Trace element inventories are known to correlate with specific histological structures in bone, reflecting organismal physiology and life histories. By studying trace elements in fossilised bone, particularly in individuals with cyclic bone growth (alternating fast/slow bone deposition), we can improve our understanding of the physiology of extinct organisms. In this study we present the first direct comparison between optical histology (bone tissue identification) and synchrotron-based chemical mapping, quantification, and characterisation of trace elements (biochemistry) within cyclic growth tissues, in this case within bones of a cave hyaena ( Crocuta crocuta spelaea ). Results show distributions of zinc, an element strongly associated with active ossification and bone growth, correlating with (1) fast-growing tissue of zonal bone (cyclic growth) in an extinct hyaena and (2) secondary osteons (remodelling) in both extant and extinct hyaena. Concentrations and coordination chemistry of zinc within the fossil sample are comparable to those seen in extant bone suggesting that zinc is endogenous to the sample and that the chemistry of bone growth has been preserved for 40 ka. Furthermore, these results demonstrate that the study of trace elements as part of the histochemistry has wide utility for reconstructing growth, diet and other lifestyle factors in archaeological and fossil bone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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↗
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↗
DOE OSTI2025

Examining the Impact of Local Constraint Violations on Energy Computations in DFT

ABSTRACT This work examines the impact of locally imposed constraints in Density Functional Theory (DFT). Using a metric referred to as the extent of violation index (EVI), we quantify how well exchange‐correlation functionals adhere to local constraints. Applying EVIs to a diverse set of molecules for GGA functionals reveals constraint violations, particularly for semi‐empirical functionals. We leverage EVIs to explore potential connections between these violations and errors in chemical properties. While no correlation is observed for atomization energies, a significant statistical correlation emerges between EVIs and total energies. Similarly, the analysis of reaction energies suggests weak positive correlations for specific constraints. However, definitive conclusions about error cancellation mechanisms cannot be made at this time. These observations revealed by EVIs may be useful for consideration when designing future generations of semilocal functionals.

Khanna, Vaibhav [Department of Chemistry Universit↗
DOE OSTI2018

Energy flow polynomials: a complete linear basis for jet substructure

We introduce the energy flow polynomials: a complete set of jet substructure observables which form a discrete linear basis for all infrared- and collinear-safe observables. Energy flow polynomials are multiparticle energy correlators with specific angular structures that are a direct consequence of infrared and collinear safety. We establish a powerful graph-theoretic representation of the energy flow polynomials which allows us to design efficient algorithms for their computation. Many common jet observables are exact linear combinations of energy flow polynomials, and we demonstrate the linear spanning nature of the energy flow basis by performing regression for several common jet observables. Using linear classification with energy flow polynomials, we achieve excellent performance on three representative jet tagging problems: quark/gluon discrimination, boosted W tagging, and boosted top tagging. Lastly, the energy flow basis provides a systematic framework for complete investigations of jet substructure using linear methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Phase Selection During Solidification and Solid-State Phase Transformations in an Al-10Ce-8Mn (wt pct) Alloy

In multicomponent Al-Ce alloys, and especially after additive manufacturing (AM), complex and metastable solidification microstructures are frequently observed. Here, in this research, the relationship between solidification conditions and phase selection are explored for an Al-10Ce-8Mn (wt pct) alloy using a systematic study of laser melting conditions. Three solidification modes were observed: primary Al 10 Mn 2 Ce; primary Al 20 Mn 2 Ce; and eutectic FCC Al + Al 20 Mn 2 Ce. These solidification modes were correlated to specific liquid-solid interface velocities using a simple thermal model, showing the change in primary solidification phase for low (< 6.8 × 10 −4 m/s), moderate (between 8.2 × 10 −4 and 5.9 × 10 −2 m/s) and high solidification velocities (> 6.2 x 10 −2 m/s) for the above three solidification microstructures, respectively. These results were rationalized by using interface response function (IRF) theory to describe the solidification undercooling for the possible primary intermetallic phases. The implication of the local phase selection from differing solidification conditions is summarized by a comparison of hardness which demonstrates the potential variance of Vickers hardness from 101 to 242 (VHV) by changing the laser velocity from 1 to 83 mm/s. Interestingly, on heat treatment at 400°C, the decomposition pathways of the solidification microstructure and hardness were also found to be different, thereby opening multiple pathways for spatial microstructure and property control within AM components.

Sisco, Kevin↗
DOE OSTI2025

MX precipitate behavior in an irradiated advanced Fe-9Cr steel: Helium effects on phase stability

As part of an ongoing series aimed at optimizing Fe-9Cr reduced activation ferritic/martensitic (RAFM) alloys for fusion energy systems, this study explores MX precipitate behavior under dual-ion irradiations, specifically examining correlations between helium transmutation and irradiation-induced damage. Utilizing single and dual-beam ion irradiation, the research explores the combined effects of helium (10–25 appm He/dpa), temperature (400–600 °C), and damage levels (15–100 dpa) on the microstructural evolution of CNA9 steel, a variant of Castable Nanostructured Alloys (CNAs). The study demonstrates that helium co-implantation hinders radiation-enhanced coarsening of MX-TiC precipitates at 500 and 600 °C, maintaining MX-TiC precipitate stability at moderate damage levels (15 dpa) but failing to prevent complete precipitate dissolution at higher damage levels (≥50 dpa) when irradiated at 500 °C. Here, a generalized precipitate stability model suggests that helium-induced suppression of diffusion alters the balance between recoil resolution and back diffusion for MX-TiC precipitates, enhancing the current understanding of precipitate behavior under damage and transmutation simulated dual-ion irradiation conditions.

Characterization↗