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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 OSTI2023

3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers

X-ray free-electron lasers (XFELs) can probe chemical and biological reactions as they unfold with unprecedented spatial and temporal resolution. A principal challenge in this pursuit involves the delivery of samples to the X-ray interaction point in such a way that produces data of the highest possible quality and with maximal efficiency. This is hampered by intrinsic constraints posed by the light source and operation within a beamline environment. For liquid samples, the solution typically involves some form of high-speed liquid jet, capable of keeping up with the rate of X-ray pulses. However, conventional jets are not ideal because of radiation-induced explosions of the jet, as well as their cylindrical geometry combined with the X-ray pointing instability of many beamlines which causes the interaction volume to differ for every pulse. This complicates data analysis and contributes to measurement errors. An alternative geometry is a liquid sheet jet which, with its constant thickness over large areas, eliminates the problems related to X-ray pointing. Since liquid sheets can be made very thin, the radiation-induced explosion is reduced, boosting their stability. These are especially attractive for experiments which benefit from small interaction volumes such as fluctuation X-ray scattering and several types of spectroscopy. Although their use has increased for soft X-ray applications in recent years, there has not yet been wide-scale adoption at XFELs. Here, gas-accelerated liquid sheet jet sample injection is demonstrated at the European XFEL SPB/SFX nano focus beamline. Its performance relative to a conventional liquid jet is evaluated and superior performance across several key factors has been found. This includes a thickness profile ranging from hundreds of nanometres to 60 nm, a fourfold increase in background stability and favorable radiation-induced explosion dynamics at high repetition rates up to 1.13 MHz. Its minute thickness also suggests that ultrafast single-particle solution scattering is a possibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Quick Look at the 3 GHz Radio Sky. II. Hunting for DRAGNs in the VLA Sky Survey

Active galactic nuclei (AGNs) can often be identified in radio images as two lobes, sometimes connected to a core by a radio jet. This multicomponent morphology unfortunately creates difficulties for source finders, leading to components that are (a) separate parts of a wider whole, and (b) offset from the multiwavelength cross identification of the host galaxy. In this work we define an algorithm, DRAGN HUNTER , for identifying double radio sources associated with AGNs (DRAGNs) from component catalog data in the first epoch Quick Look images of the high-resolution (≈3" beam size) Very Large Array Sky Survey (VLASS). We use DRAGN HUNTER to construct a catalog of >17,000 DRAGNs in VLASS for which contamination from spurious sources is estimated at ≈11%. A “high-fidelity” sample consisting of 90% of our catalog is identified for which contamination is <3%. Host galaxies are found for ≈13,000 DRAGNs as well as for an additional 234,000 single-component radio sources. Using these data, we explore the properties of our DRAGNs, finding them to be typically consistent with Fanaroff–Riley class II sources and to allow us to report the discovery of 31 new giant radio galaxies identified using VLASS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Additive Manufacturing: Assessing Metal Powder Quality Through Characterizing Feedstock and Contaminants

The quality of powder feedstock for additive manufacturing (AM) metal powder bed fusion methods can significantly affect the quality of parts built from it. Particle size distribution (PSD) and shape factors influence flowability as well as the thickness and uniformity of each powder layer in the build box. For high-performance applications such as aerospace, medical, power generation and military, it becomes important to identify critical additional factors: the types, numbers and sizes of particulate contaminants that may be present in the powder. This is true for virgin, used and blended powders. Contaminants may be introduced during powder manufacture (e.g., ceramic insulation fragments from gas atomization equipment), handling (building insulation, talc) or possibly during the build process itself. Contaminants contained within a batch of powder can be physically built into an additive part when they are incorporated into the melt pool, and they can remain as discrete particulates or non-fused interfaces that act as stress concentrators. Their presence may decrease fatigue life by increasing the likelihood of fatigue crack initiation. This article describes three methods to rapidly and quantifiably characterize powder feedstock. (1) Computer-controlled scanning electron microscopy (CCSEM) provides quantitative size and shape parameters, as well as fine surface details from individual images on a particle-by-particle basis in large populations of powder. (2) Energy-dispersive spectroscopy (EDS) can be included, providing insights into variations within a batch of powder, as well as contaminant compositions. (3) For critical applications, the heavy liquid separation (HLS) method physically extracts low-density contaminants from a sample of powder metal down to part-per-billion detection limits to allow direct examination of contaminants and enhance identification and prevention of their sources. Altogether, these methods permit direct comparisons among powder metal samples. Better quantification of powder characteristics aids determination of suitability for end uses.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optimization of the 15 N 2 incorporation and acetylene reduction methods for free-living nitrogen fixation

To optimize assay conditions of two common methods for measuring potential free-living nitrogen-fixation (FLNF), acetylene reduction assay (ARA) and 15 N 2 -incorporation ( 15 N 2 ), for use with soil/rhizosphere samples. We tested the impact of different carbon (C) sources, oxygen concentrations (O 2 ), and incubation times on FLNF rates of two low-fertility Michigan soils via ARA and 15 N 2 .FLNF rates were greatest with addition of a C cocktail, at low O 2 , and with 7-day incubations for both methods. FLNF via ARA was 1700x greater with a C cocktail versus glucose only and via 15 N 2 was 17x greater with a C cocktail compared to other C sources and no-C controls. Specific O 2 optimum varied by method and site. A 7-day incubation was needed for the ARA, but a 3-day incubation was suitable for 15 N 2 . Lastly, we confirm previously identified issues with the ARA of acetylene-independent ethylene production/consumption resulting in potential FLNF measurement error of 1.3–52.3 μg N g –1 day –1 . Here, we present an optimized method for measuring potential FLNF in soil/rhizosphere samples which will allow for consistent and comparable FLNF rate measurements. Researchers should account for C source, O 2 , and incubation time when assessing FLNF and use the ARA method with caution.

15N2 incorporation↗
DOE OSTI2019

XANES and EXAFS of dilute solutions of transition metals at XFELs

This work has demonstrated that X-ray absorption spectroscopy (XAS), both Mn XANES and EXAFS, of solutions with millimolar concentrations of metal is possible using the femtosecond X-ray pulses from XFELs. Mn XAS data were collected using two different sample delivery methods, a Rayleigh jet and a drop-on-demand setup, with varying concentrations of Mn. Here, a new method for normalization of XAS spectra based on solvent scattering that is compatible with data collection from a highly variable pulsed source is described. The measured XANES and EXAFS spectra of such dilute solution samples are in good agreement with data collected at synchrotron sources using traditional scanning protocols. The procedures described here will enable XFEL-based XAS on dilute biological samples, especially metalloproteins, with low sample consumption. Details of the experimental setup and data analysis methods used in this XANES and EXAFS study are presented. This method will also benefit XAS performed at high-repetition-rate XFELs such as the European XFEL, LCLS-II and LCLS-II-HE.

Chatterjee, Ruchira (ORCID:000000020865061X)↗
DOE OSTI2025

Nano-laminography with a transmission X-ray microscope

Nano-laminography combines the penetrating power of hard X-rays with a tilted rotational geometry to deliver high-resolution, three-dimensional images of laterally extended, flat specimens that are otherwise incompatible with, or difficult to image using, conventional nano-tomography. In this work, we demonstrate a full-field, X-ray nano-laminography system implemented with the transmission X-ray microscope at beamline 32-ID of the upgraded Advanced Photon Source at Argonne National Laboratory, USA. By rotating the sample around an axis inclined by 20° to the incident beam, the technique minimizes the long optical path lengths that would otherwise generate excessive artifacts when planar samples are imaged edge-on. The efficiency of the technique is demonstrated with 50 nm spatial resolution and minute-scale temporal resolution 3D imaging of a planar integrated circuit sample and targeted imaging of an individual particle within a powder sample, where mounting procedures are typically challenging in regular nano-tomography. The sample mounting strategy, data acquisition, and reconstruction method will also be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Measurement report: Molecular composition, optical properties, and radiative effects of water-soluble organic carbon in snowpack samples from northern Xinjiang, China

Abstract. Water-soluble organic carbon (WSOC) in the cryosphere has an important impact on the biogeochemistry cycling and snow–ice surface energy balance through changes in the surface albedo. This work reports on the chemical characterization of WSOC in 28 representative snowpack samples collected across a regional area of northern Xinjiang, northwestern China. We employed multimodal analytical chemistry techniques to investigate both bulk and molecular-level composition of WSOC and its optical properties, informing the follow-up radiative forcing (RF) modeling estimates. Based on the geographic differences and proximity of emission sources, the snowpack collection sites were grouped as urban/industrial (U), rural/remote (R), and soil-influenced (S) sites, for which average WSOC total mass loadings were measured as 1968 ± 953 ng g−1 (U), 885 ± 328 ng g−1 (R), and 2082 ± 1438 ng g−1 (S), respectively. The S sites showed the higher mass absorption coefficients at 365 nm (MAC365) of 0.94 ± 0.31 m2 g−1 compared to those of U and R sites (0.39 ± 0.11 m2 g−1 and 0.38 ± 0.12 m2 g−1, respectively). Bulk composition of WSOC in the snowpack samples and its basic source apportionment was inferred from the excitation–emission matrices and the parallel factor analysis featuring relative contributions of one protein-like (PRLIS) and two humic-like (HULIS-1 and HULIS-2) components with ratios specific to each of the S, U, and R sites. Additionally, a sample from site 120 showed unique pollutant concentrations and spectroscopic features remarkably different from all other U, R, and S samples. Molecular-level characterization of WSOC using high-resolution mass spectrometry (HRMS) provided further insights into chemical differences among four types of samples (U, R, S, and 120). Specifically, many reduced-sulfur-containing species with high degrees of unsaturation and aromaticity were uniquely identified in U samples, suggesting an anthropogenic source. Aliphatic/protein-like species showed the highest contribution in R samples, indicating their biogenic origin. The WSOC components from S samples showed high oxygenation and saturation levels. A few unique CHON and CHONS compounds with high unsaturation degree and molecular weight were detected in the 120 sample, which might be anthraquinone derivatives from plant debris. Modeling of the WSOC-induced RF values showed warming effects of 0.04 to 0.59 W m−2 among different groups of sites, which contribute up to 16 % of that caused by black carbon (BC), demonstrating the important influences of WSOC on the snow energy budget.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Part 2: Forensic attribution profiling of Russian VX in food using liquid chromatography-mass spectrometry

This work is part two of a three-part series in this issue of a Sweden-United States collaborative effort towards the understanding of the chemical attribution signatures of Russian VX (VR) in synthesized samples and complex food matrices. We describe the sourcing of VR present in food based on chemical analysis of attribution signatures by liquid chromatography-tandem mass spectrometry (LC-MS/MS) combined with multivariate data analysis. Analytical data was acquired from seven different foods spiked with VR batches that were synthesized via six different routes in two separate laboratories. The synthesis products were spiked at a lethal dose into seven food matrices: water, orange juice, apple purée, baby food, pea purée, liquid eggs and hot dog. After acetonitrile sample extraction, the samples were analyzed by LC-MS/MS operated in MRM mode. A multivariate statistical calibration model was built on the chemical attribution profiles from 118 VR spiked food samples. Using the model, an external test-set of the six synthesis routes employed for VR production was correctly identified with no observable major impact of the food matrices to the classification. The overall performance of the statistical models was found to be exceptional (94%) for the test set samples retrospectively classified to their synthesis routes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Real-time streaming tomographic reconstruction with on-demand data capturing and 3D zooming to regions of interest

Complex dynamic tomographic experiments at brilliant X-ray light sources require real-time feedback on the sample changes with respect to environmental conditions, selecting representative regions of interest for high-resolution scanning, and on-demand data saving mechanisms for storing only relevant projections acquired by fast area detectors and reducing data volumes. Here the implementation details of a 3D real-time imaging monitoring instrument, with zooming to a volume of interest with easy-to-use visualization via ImageJ , a tool familiar to most beamline users, is presented. The instrument relies on optimized data flow between the detector and processing machines and is implemented on commodity computers. The instrument has been developed at beamline 2-BM of the Advanced Photon Source, where the automatic lens changing mechanism for zooming is implemented with an Optique Peter microscope. Performance tests demonstrate the ability to process more than 3 GB of projection data per second and generate real-time 3D zooming with different magnification. These new capabilities are essential for new APS Upgrade instruments such as the projection microscope under development at beamline 32-ID. The efficacy of the proposed instrument was demonstrated during an in situ tomographic experiment on ice and gas hydrate formation in porous samples.

3D zooming↗
DOE OSTI2018

Inferring the source of evaporated waters using stable H and O isotopes

Stable isotope ratios of H and O are widely used to identify the source of water, e.g., in aquifers, river runoff, soils, plant xylem, and plant-based beverages. In situations where the sampled water is partially evaporated, its isotope values will have evolved along an evaporation line (EL) in δ 2 H/δ 18 O space, and back-correction along the EL to its intersection with a meteoric water line (MWL) has been used to estimate the source water’s isotope ratios. Here, we review the theory underlying isotopic estimation of source water for evaporated samples (iSW E ). We note potential for bias from a commonly used regression-based approach for EL slope estimation and suggest that a model-based approach may be preferable if assumptions of the regression approach are not valid. We then introduce a mathematical framework that eliminates the need to explicitly estimate the EL–MWL intersection, simplifying iSW E analysis and facilitating more rigorous uncertainty estimation. We apply this approach to data from the US EPA's 2007 National Lakes Assessment. We find that data for most lakes are consistent with a water source similar to annual runoff, estimated from monthly precipitation and evaporation within the lake basin. Strong evidence for both summer- and winter-biased sources exists, however, with winter bias pervasive in most snow-prone regions. Furthermore, the new analytical framework should improve the rigor of iSW E in ecohydrology and related sciences, and our initial results from US lakes suggest that previous interpretations of lakes as unbiased isotope integrators may only be valid in certain climate regimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Accretion disc sizes from continuum reverberation mapping of AGN selected from the ZTF survey

ABSTRACT We present the accretion disc-size estimates for a sample of 19 active galactic nuclei (AGNs) using the optical g-, r-, and i-band light curves obtained from the Zwicky Transient Facility survey. All the AGNs have reliable supermassive black hole (SMBH) mass estimates based on previous reverberation mapping measurements. The multiband light curves are cross-correlated, and the reverberation lag is estimated using the Interpolated Cross-Correlation Function method and the Bayesian method using the javelin code. As expected from the disc-reprocessing arguments, the g − r band lags are shorter than the g − i band lags for this sample. The interband lags for all, but five sources, are larger than the sizes predicted from the standard Shakura Sunyaev (SS) analytical model. We fit the light curves directly using a thin disc model implemented through the javelin code to get the accretion disc sizes. The disc sizes obtained using this model are on an average 3.9 times larger than the prediction based on the SS disc model. We find a weak correlation between the disc sizes and the known physical parameters, namely the luminosity and the SMBH mass. In the near future, a large sample of AGNs covering broader ranges of luminosity and SMBH mass from large photometric surveys would be helpful in a better understanding of the structure and physics of the accretion disc.

Jha, Vivek Kumar (ORCID:0000000232776335)↗
DOE OSTI2025

In situ neutron and synchrotron diffraction of La0.9Sr0.1Co1-yFeyO3 (y=0, 0.25, 0.75, 1)

Powder La0.9Sr0.1Co1-yFeyO3 (y=0, 0.25, 0.75, 1) samples were probed via in situ neutron (POWGEN, Spallation Neutron Source, Oak Ridge National Laboratory) and synchrotron (11-BM, Advanced Photon Source, Argonne National Lab) diffraction cycling between methane and air at temperatures ranging from room temperature to 850 C. Mail in neutron data (POWGEN) was collected on the samples at room temperature and 10 K. Additionally, gas production under similar reaction conditions as the in situ diffraction as monitored by Gasboard 3100 (California State University, Fullerton) is also included.

catalysis↗
DOE OSTI2022

The intrinsic reddening of the Magellanic Clouds as traced by background galaxies – III. The Large Magellanic Cloud

ABSTRACT We present a map of the total intrinsic reddening across ≃ 90 deg2 of the Large Magellanic Cloud (LMC) derived using optical (ugriz) and near-infrared (IR; YJKs) spectral energy distributions (SEDs) of background galaxies. The reddening map is created from a sample of 222 752 early-type galaxies based on the lephareχ2 minimization SED-fitting routine. We find excellent agreement between the regions of enhanced intrinsic reddening across the central (4 × 4 deg2) region of the LMC and the morphology of the low-level pervasive dust emission as traced by far-IR emission. In addition, we are able to distinguish smaller, isolated enhancements that are coincident with known star-forming regions and the clustering of young stars observed in morphology maps. The level of reddening associated with the molecular ridge south of 30 Doradus is, however, smaller than in the literature reddening maps. The reduced number of galaxies detected in this region, due to high extinction and crowding, may bias our results towards lower reddening values. Our map is consistent with maps derived from red clump stars and from the analysis of the star formation history across the LMC. This study represents one of the first large-scale categorizations of extragalactic sources behind the LMC and as such we provide the lephare outputs for our full sample of ∼ 2.5 million sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Evidence for Black Holes in Green Peas from WISE Colors and Variability

We explore the presence of active galactic nuclei (AGNs)/black holes in Green Pea galaxies (GPs), motivated by the presence of high-ionization emission lines such as He ii and [Ne iii] in their optical spectra. In order to identify AGN candidates, we used mid-infrared (MIR) photometric observations from the all-sky Wide-field Infrared Survey Explorer (WISE) mission for a sample of 1004 GPs. Considering only >5σ detections with no contamination from neighboring sources in AllWISE, we select 31 GPs out of 134 as candidate AGNs based on a stringent three-band WISE color diagnostic. Using multi-epoch photometry in W1 and W2 bands based on time-resolved unWISE coadd images, we find two sources exhibiting variability in both the WISE bands among 112 GPs with W1 ≤16 mag and no contamination from neighboring sources in unWISE. These two variable sources were selected as AGNs by the WISE three-band color diagnostic as well. Compared to variable AGN fractions observed among low-mass galaxy samples in previous studies, we find a higher fraction (~1.8%) of MIR variable sources among GPs, which demonstrates the uniqueness and importance of studying these extreme objects. Through this work, we demonstrate that MIR diagnostics are promising tools to select AGNs that may be missed by other selection techniques (including optical emission-line ratios and X-ray emission) in star formation-dominated, low-mass, low-metallicity galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Source Attribution of Methane Enhancements at the Southern Great Plains Atmospheric Radiation Measurement Site Field Campaign Report

Tower data from 2017 to 2020 revealed that the U.S. Department of Energy’s Southern Great Plains (SGP) Atmospheric Radiation Measurements (ARM) observatory in Oklahoma exhibited significant CH 4 enhancements compared to other U.S. tower sites. On average, near-surface CH 4 at the ARM site was higher, had larger diurnal and seasonal variations, and had sharper near-surface increases at night compared to other tower sites in the U.S. A field campaign was conducted in June 2024 to identify and quantify the surrounding CH 4 emission sources by two researchers from the University of Oklahoma. During the campaign, a mobile measurement was conducted using a LI-COR 7810 tracer gas analyzer mounted on a vehicle during June 23-26, 2024 near the SGP site (within 7 km distance). We sampled CH 4 along predefined routes surrounding a suspected source, i.e., a large animal feeding operation (AFO) farm 5.8 km northwest of the SGP ARM site. Measurements were collected between 04:30 and 09:00 local time when the planetary boundary layer (PBL) was shallow, increasing sensitivity to surface emissions. Driving speed was kept below 5 mph to minimize pressure-related artifacts. CH 4 concentrations downwind of the AFO exceeded 6000 ppb on the early morning of June 26, corresponding to an emission rate of ~95 kg⋅hr -1 estimated using the mass balance method. Additional sources identified during the campaign include nearby open-range cattle and leaks from a nearby natural gas pipeline.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Opportunities and Limitations of Nuclear Magnetic Resonance Spectroscopy in Astrobiology

For decades, Nuclear Magnetic Resonance (NMR) spectroscopy has been utilized as a powerful tool in various scientific disciplines, most prominently in chemistry, to determine molecular structures or monitor reactions. While well established in various fields, NMR applications in astrobiology are still unclear. This work aims to explore the potential of NMR in astrobiology, highlighting strengths but also weaknesses. We illustrate capabilities of NMR with two applications: (1) recently developed methods for position-specific carbon isotope analysis of complex organics; and (2) well-established tools for performing quantitative compositional analysis of complex organic mixtures. By utilizing samples relevant to astrobiology, specifically the amino acid valine and analogue mixtures of organics, we showcase that molecules retain a source dependent and distinct intramolecular carbon isotope fingerprint. We demonstrate that compositional sample analysis provides an independent and complementary line of evidence pointing towards the origin of a molecule or mixture. Together, these NMR tools have the potential to support life detection efforts, and aid in distinguishing between biotic and abiotic samples. Finally, we discuss sensitivity, detection limits, the portability of NMR, and propose how integration with mass-spectrometry techniques will be imperative to enable more targeted and comprehensive analyses relevant to astrobiology, including in-situ analysis but also sample return missions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗