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

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

On single-crystal total scattering data reduction and correction protocols for analysis in direct space

Data reduction and correction steps and processed data reproducibility in the emerging single-crystal total-scattering-based technique of three-dimensional differential atomic pair distribution function (3D-ΔPDF) analysis are explored. All steps from sample measurement to data processing are outlined using a crystal of CuIr 2 S 4 as an example, studied in a setup equipped with a high-energy X-ray beam and a flat-panel area detector. Computational overhead as pertains to data sampling and the associated data-processing steps is also discussed. Various aspects of the final 3D-ΔPDF reproducibility are explicitly tested by varying the data-processing order and included steps, and by carrying out a crystal-to-crystal data comparison. Situations in which the 3D-ΔPDF is robust are identified, and caution against a few particular cases which can lead to inconsistent 3D-ΔPDFs is noted. Although not all the approaches applied herein will be valid across all systems, and a more in-depth analysis of some of the effects of the data-processing steps may still needed, the methods collected herein represent the start of a more systematic discussion about data processing and corrections in this field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Analysis of Organic Electron Materials using Neutron Scattering (Final Report)

Neutron scattering is a powerful suite of measurement techniques that enable unique analysis of structure and dynamics of a wide variety of materials. Specifically, neutrons interact strongly with protons, which enables excellent contrast in light element organic materials that cannot be obtained with any other measurements. This series of three proposals focused on using inelastic neutron scattering (INS) to study the vibrations (dynamics) of the organic molecules involved in organic electronic devices. Our main goals were to demonstrate that INS is capable of elucidating new, useful, and unique knowledge about organic electronic samples that could be used to improve the function of devices or to solve outstanding problems that could not be solved using other measurement techniques. Since all of the goal involved using INS or other neutron techniques to do something “new” a large part of the effort was focused on complex data interpretation and development of modeling workflows that could be used by other members of the organic electronics community to study their materials. To facilitate the goal of making INS measurements more accessible to a broader community and for a wider range of materials, we optimized and engineered the computational workflows to be well documented, publicly available, and user friendly. The individual titles of the three sequential DOE-BES awards are: (1) Engineering doping profiles in organic semiconducting materials, (2) Measurement and modeling of molecular dopant structure and dynamics, and (3) Quantification of Dynamic Disorder in Electronic and Excitonic Organic Materials. For readability, this report is organized to highlight the progress of the research thematically. Many of the ideas started in one grant period and then spilled over into later awards and collaborative research.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Spatially Dependent Seismic Wavefield Scattering from an Underground Chemical Explosion: Analysis of the Source Physics Experiment Dry Alluvium Geology Large- N Array

Explosion sources have been observed to generate significant shear‐wave energy despite their isotropic nature. To investigate this phenomenon, we conduct an analysis of the seismic data collected as part of the Source Physics Experiment (SPE): Dry Alluvium Geology (DAG) and investigate the generation of shear‐wave energy via scattering. The data were produced by three underground chemical explosions and consist of three‐component seismograms, which were recorded by the DAG Large‐N array. Synthetic tests suggest that for the DAG experiments, small‐scale stochastic heterogeneities, defined as features with correlation lengths of 10–100s of meters, are more effective than large‐scale geologic structure (scales >1–10 km) at reproducing the scattering of explosion generated wavefields observed at DAG. We analyze the seismic data for spatially variable ratios between transversely and radially polarized seismic energy, and then estimate the mean free path of P and S waves. All analyses are conducted within a frequency band of 5–50 Hz. The ratio of transversely to radially polarized energy is the highest in the east and west portion of the Large‐N array. In addition, the magnitude of the estimated S‐wave mean free path is shorter in the eastern portion of the Large‐N array. This variation indicates that the eastern area of the DAG array is where more scattering is occurring, suggesting azimuthal dependence of P‐to‐P and P‐to‐S scattering. Furthermore, this azimuthal dependence of P‐to‐S scattering can have implications for explosion discrimination based on spectral ratios of seismic wave types, because the general assumption is that explosions do not generate shear‐wave energy. Synthetic tests modeling only larger‐scale geologic structure had lower transversely polarized energy (only four stations showing a transversely to radially polarized energy ratio greater than 1) and fewer stations (<10) displaying shorter (<300 m) mean free paths than what was observed in the DAG data results.

Darrh, Andréa Nicole↗
DOE OSTI2022

Tools for Visualization and Analysis of Small-Angle Neutron Scattering Data: Descriptions and Examples

A great deal of progress has been made in improving the data reduction experience for the SANS instruments at the SNS and HFIR at ORNL. The existing data reduction toolset, drtsans, makes it possible to integrate data analysis and visualization tools into the data reduction scripts, thereby providing new opportunities for more automated data processing for users of the SNS and HFIR. Here, the first set of tools developed is described with usage examples.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

Abstract High‐energy X‐ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long‐range order, but is underutilized for molecular complexes in solution. We demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal⋅⋅⋅metal distances separated by over 12 Å. The metal⋅⋅⋅metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub‐Ångström conformational differences by direct comparison of solution phase and solid‐state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

Xie, Zhu‐Lin↗
DOE OSTI2024

Machine learning analysis of high-repetition-rate two-dimensional Thomson scattering spectra from laser-produced plasmas

With the emergence of high-repetition-rate two-dimensional Thomson scattering (TS) measurements, improving spectral data analysis is a key area of interest. Here, we present a new way to derive the electron temperature and density of laser-driven blast waves in plasmas from their TS spectra with machine learning (ML). This analysis occurs in both the non-collective (α < 1) and collective (α > 1) scattering regimes with the goal of autonomously and more accurately determining T c and n e both where spectral data has been collected and to give the ability to predict these attributes in regions where data has not been collected. We introduce three ML models, one trained only on experimental data, one only on synthetic data, and one using transfer learning, and compare their speed and accuracy with the conventional TS inversion algorithms in the open source PlasmaPy python package.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Insights into hyperbolic phonon polaritons in h – BN using Raman scattering from encapsulated transition metal dichalcogenide layers

Alternative techniques for probing hyperbolic phonon polaritons (HPPs) in two-dimensional materials will support the development of the emerging technologies in this field. Previous reports have shown that it is possible for W Se 2 monolayers in contact with the hexagonal boron nitride (h– BN) to generate HPPs in the h– BN via Raman scattering. In this paper, we set out our results on HPP Raman scattering induced in h– BN by W Se 2 and Mo Se 2 monolayers including multiple resonances at which the Raman scattering is enhanced. Analysis of the observed Raman line shapes demonstrates that Raman scattering allows HPPs with wave vectors with magnitudes significantly in excess of 15 000 cm –1 to be probed. Finally, we present evidence that the Raman scattering can probe HPPs with frequencies less than the expected lower bound on the reststrahlen band, suggesting new HPP physics still waits to be discovered.

2-dimensional systems↗
DOE OSTI2024

Enhancing Thomson scattering polychromator performance with multi-pass spectral filters

In photon-deficient, noncollective Thomson scattering diagnostics, filter polychromators are typically employed in the spectral analysis of Thomson-scattered signals to achieve acceptable signal-to-noise performance. Currently, the most common polychromator filter configuration employs a set of single-passband optical filters that define individual spectral channels. Here, we introduce a new spectral analysis method for Thomson scattering based on spectral filters with multiple passbands, referred to as Thomson scattering spectral multiplexing. Implementing multi-bandpass spectral filters on polychromators increases the achievable range of electron temperature measurement for a given number of filters employed. In addition, Thomson scattering spectral multiplexing reduces systematic measurement uncertainty, with fewer required spectral channels, thereby decreasing light loss from reduced optical element interactions. A multi-bandpass filter set, optimized by a genetic algorithm, has been successfully installed and tested on the Helically Symmetric eXperiment (HSX), demonstrating the benefits of the Thomson scattering spectral multiplexing method.

Instruments & Instrumentation↗
DOE OSTI2026

Analysis of Small-Angle Neutron Scattering from Blends of Charged and Neutral Polymers Based on Rod–Coil Random Phase Approximation

Blends of charged and neutral polymers are of interest due to potential applications in rechargeable batteries. In this study, concentration fluctuations in blends of charged poly[lithium 3-(methacryloyloxy)propylsulfonyl-1-(trifluoromethanesulfonyl)imide] (PLiMTFSI) and neutral poly(ethylene oxide) (PEO) were investigated by small-angle neutron scattering (SANS). The scattering data were analyzed in the framework of the random phase approximation (RPA). Since ion dissociation can lead to stiffening, the charged polymers were approximated as rods, while the neutral polymers were assumed to be random coils. This approach works reasonably well at low weight fractions of charged polymers. For blends with higher weight fractions of the charged polymer, concentration fluctuations were highly suppressed, resulting in q-independent coherent structure factors that are inconsistent with the rod-coil RPA.

Lee, Jaeyong↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

High-energy X-ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long-range order, but is underutilized for molecular complexes in solution. Here we demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal...metal distances separated by over 12 Å. The metal…metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub-Ångström conformational differences by direct comparison of solution phase and solid-state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cepstral scanning transmission electron microscopy imaging of severe lattice distortions

The development of four-dimensional (4D) scanning transmission electron microscopy (STEM) using fast detectors has opened-up new avenues for addressing some of longstanding challenges in electron imaging. One of these challenges is how to image severely distorted crystal lattices, such as at a dislocation core. Here we develop a new 4D-STEM technique, called Cepstral STEM, for imaging disordered crystals using electron diffuse scattering. In contrast to analysis based on Bragg diffraction, which measures the average and periodic scattering potential, electron diffuse scattering can detect fluctuations caused by crystal disorder. Local fluctuations of diffuse scattering are captured by scanning electron nanodiffraction (SEND) using a coherent probe. The harmonic signals in electron diffuse scattering are detected through Cepstral analysis and used for imaging. By integrating Cepstral analysis with 4D-STEM, we demonstrate that information about the distortive part of electron scattering potential can be separated and imaged at nm spatial resolution. Here, we apply the technique to the analysis of a dislocation core in SiGe and lattice distortions in a high entropy alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

SAS PDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data

SASPDF, a method for characterizing the structure of nanoparticle assemblies (NPAs), is presented. The method is an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime. The PDFgetS3 software package for computing the PDF from SAS data is also presented. An application of the SASPDF method to characterize structures of representative NPA samples with different levels of structural order is then demonstrated. The SASPDF method quantitatively yields information such as structure, disorder and crystallite sizes of ordered NPA samples. The method was also used to successfully model the data from a disordered NPA sample. The SASPDF method offers the possibility of more quantitative characterizations of NPA structures for a wide class of samples.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Comprehensive characterization of extracellular vesicles produced by environmental (Neff) and clinical (T4) strains of Acanthamoeba castellanii

We conducted a comprehensive comparative analysis of extracellular vesicles (EVs) from two Acanthamoeba castellanii strains, Neff (environmental) and T4 (clinical). Morphological analysis via transmission electron microscopy revealed slightly larger Neff EVs (average = 194.5 nm) compared to more polydisperse T4 EVs (average = 168.4 nm). Nanoparticle tracking analysis (NTA) and dynamic light scattering validated these differences. Proteomic analysis of the EVs identified 1,352 proteins, with 1,107 common, 161 exclusive in Neff, and 84 exclusively in T4 EVs. Gene ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) mapping revealed distinct molecular functions and biological processes and notably, the T4 EVs enrichment in serine proteases, aligned with its pathogenicity. Lipidomic analysis revealed a prevalence of unsaturated lipid species in Neff EVs, particularly triacylglycerols, phosphatidylethanolamines (PEs), and phosphatidylserine, while T4 EVs were enriched in diacylglycerols and diacylglyceryl trimethylhomoserine, phosphatidylcholine and less unsaturated PEs, suggesting differences in lipid metabolism and membrane permeability. Metabolomic analysis indicated Neff EVs enrichment in glycerolipid metabolism, glycolysis, and nucleotide synthesis, while T4 EVs, methionine metabolism. Furthermore, RNA-seq of EVs revealed differential transcript between the strains, with Neff EVs enriched in transcripts related to gluconeogenesis and translation, suggesting gene regulation and metabolic shift, while in the T4 EVs transcripts were associated with signal transduction and protein kinase activity, indicating rapid responses to environmental changes. In this novel study, data integration highlighted the differences in enzyme profiles, metabolic processes, and potential origins of EVs in the two strains shedding light on the diversity and complexity of A. castellanii EVs and having implications for understanding host-pathogen interactions and developing targeted interventions for Acanthamoeba-related diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Halo-independent analysis of direct dark matter detection through electron scattering

Sub-GeV mass dark matter particles whose collisions with nuclei would not deposit sufficient energy to be detected, could instead be revealed through their interaction with electrons. Analyses of data from direct detection experiments usually require assuming a local dark matter halo velocity distribution. In the halo-independent analysis method, properties of this distribution are instead inferred from direct dark matter detection data, which allows then to compare different data without making any assumption on the uncertain local dark halo characteristics. Furthermore, this method has so far been developed for and applied to dark matter scattering off nuclei. Here we demonstrate how this analysis can be applied to scattering off electrons.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The XMM Cluster Survey analysis of the SDSS DR8 redMaPPer catalogue: implications for scatter, selection bias, and isotropy in cluster scaling relations

ABSTRACT In this paper, we present the X-ray analysis of Sloan Digital Sky Survey DR8 redMaPPer (SDSSRM) clusters using data products from the XMM Cluster Survey (XCS). In total, 1189 SDSSRM clusters fall within the XMM–Newton footprint. This has yielded 456 confirmed detections accompanied by X-ray luminosity (LX) measurements. Of these clusters, 381 have an associated X-ray temperature measurement (TX). This represents one of the largest samples of coherently derived cluster TX values to date. Our analysis of the X-ray observable to richness scaling relations has demonstrated that scatter in the TX–λ relation is roughly a third of that in the LX–λ relation, and that the LX–λ scatter is intrinsic, i.e. will not be significantly reduced with larger sample sizes. Analysis of the scaling relation between LX and TX has shown that the fits are sensitive to the selection method of the sample, i.e. whether the sample is made up of clusters detected ‘serendipitously’ compared to those deliberately targeted by XMM. These differences are also seen in the LX–λ relation and, to a lesser extent, in the TX–λ relation. Exclusion of the emission from the cluster core does not make a significant impact on the findings. A combination of selection biases is a likely, but yet unproven, reason for these differences. Finally, we have also used our data to probe recent claims of anisotropy in the LX–TX relation across the sky. We find no evidence of anistropy, but stress this may be masked in our analysis by the incomplete declination coverage of the SDSS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A Coupled Small and Wide-Angle X-Ray Scattering Study of Phase Transformation Mechanisms in U-6Wt Pct Nb

The elevated temperature phase transformation kinetics of U-6wt%Nb in both wrought and cast conditions were investigated using in-situ high energy synchrotron X-ray scattering. The evolution of the phase content, γ-phase composition, and microstructure morphology was determined through the analysis of simultaneously collected wide-angle diffraction and small-angle scattering (SAXS) data. The results of the wide-angle scattering analysis, especially the phase fractions and average composition of the γ-phase, provide model parameters to enable a quantitative analysis using the SAXS data. Greater clarity regarding the kinetics of different precipitation mechanisms, namely the continuous precipitation (CP) of α-U within the γ-phase matrix and the discontinuous (DP) grain boundary precipitation of a lamellar microstructure, consisting of α-U and Nb-rich γ-phase are obtained from the coupled measurement modes. These results indicate that the CP mechanism is responsible for the initial precipitation of α-U at all temperatures considered. Near the nose in the time-temperature-transformation (TTT) diagram at ~798 K, both mechanisms are active during the early stages of phase transformation. However, the DP mechanism has an increasingly long incubation period with decreasing temperature below the TTT nose. In conclusion, the average interlamellar spacing obtained from the SAXS analysis increases with time, providing further evidence of the so-called divergent DP behavior previously observed in U-6wt%Nb alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local site behavior of the 5$d$ and 4$f$ ions in the frustrated pyrochlore Ho 2 Os 2 O 7

The pyrochlore osmate Ho 2 Os 2 O 7 is a candidate material for a fragile J=0 local singlet ground state, however little is known regarding the single-ion behavior of either the Os or Ho ions. To address this we present polarized neutron powder diffraction (PNPD) and resonant inelastic x-ray scattering (RIXS) measurements that separately probe the local site behavior of the Os and Ho ions. The PNPD results are dominated by Ho 3+ scattering and the analysis reveals local site susceptibility behavior consistent with spin ice materials. Complimentary unpolarized neutron powder diffraction show an ordered spin ice ground state in an applied magnetic field. To isolate the Os 4+ single-ion behavior we present resonant inelastic x-ray scattering (RIXS) measurements at the osmium L-edge. Analysis of the RIXS spectra parameterize the spin-orbit coupling (0.35 eV), Hund’s coupling (0.27 eV) and trigonal distortion (-0.17 eV). Here, the results are considered within the context of a J=0 model and possible departures from this through structural distortions, excitonic interactions and 5d-4f interactions between the Os ion and the surrounding Ho lattice. The experimental methodology employed highlights the complimentary information available in rare earth based 5d pyrochlores from distinct neutron and x-ray scattering techniques that allow for the isolation and determination of the behavior of the different ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Recent Light-Element Standards-Related Work at Los Alamos [Slides]

This presentation covers recent light-element standards-related work at Los Alamos. Points include sections on the updated R-Matrix Analyses/Evaluations. Includes charts on cross sections and system analysis and elastic scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗