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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Design, construction, and validation of an in-situ groundwater trace element analyzer with applications in carbon storage

Abstract It is estimated that carbon emissions should reach net-zero by 2050 to meet important climate targets. Carbon capture is likely necessary to reach these targets, requiring a long-term storage solution such as geological carbon sequestration. However, as with any subsurface activity, leakage can occur, potentially impacting groundwater quality near the storage site. Rapid detection is essential to mitigate damage to this resource. Since CO 2 will acidify groundwater, the concentrations of acid soluble minerals and associated cations will increase. Thus, an in-situ, real-time element analysis system based on laser-induced breakdown spectroscopy (LIBS) is under development to monitor these elements. The system splits the traditional LIBS system into a miniature, all-optical sensor head built around a passively Q-switch laser fiber coupled to a control unit. Previous work has validated the LIBS technique for use at high pressure as well as the split system design. In this work, a fieldable prototype sensor is developed and tested in an onsite monitoring well where trace elements concentrations (approx. 0–3 ppm) were tracked over 20 days. These concentrations varied in response to local rainfall, diluting with increased rain, demonstrating the ability of a LIBS-based sensor to track trace elements under real-world conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Real time monitoring of COVID-19 intervention effectiveness through contact tracing data

Communities worldwide have used vaccines and facemasks to mitigate the COVID-19 pandemic. When an individual opts to vaccinate or wear a mask, they may lower their own risk of becoming infected as well as the risk that they pose to others while infected. The first benefit–reducing susceptibility–has been established across multiple studies, while the second–reducing infectivity–is less well understood. Using a new statistical method, we estimate the efficacy of vaccines and facemasks at reducing both types of risks from contact tracing data collected in an urban setting. We find that vaccination reduced the risk of onward transmission by 40.7% [95% CI 25.8–53.2%] during the Delta wave and 31.0% [95% CI 19.4–40.9%] during the Omicron wave and that mask wearing reduced the risk of infection by 64.2% [95% CI 5.8–77.3%] during the Omicron wave. By harnessing commonly-collected contact tracing data, the approach can broadly provide timely and actionable estimates of intervention efficacy against a rapidly evolving pathogen.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

A substituent-dependent deep-blue pyrene-based chemosensor for trace nitroaniline sensing

Nitroaniline (NA) is a kind of high toxicity and pathogenic amine derivative, and the trace monitoring of nitroaniline has become an urgent problem in terms of both the environment and security. Herein, two K-region multiple substituted pyrene-based luminogens with reasonable photoluminescence efficiency and blue emission (408–430 nm) have been synthesized and characterized. Their photophysical properties were carefully investigated in solution and in the solid state by experimental and density functional theory (DFT) methods. It is worth mentioning that both of these π-electron rich and extended π-conjugated materials were used for the detection of electron deficient nitroaromatics (NACs) based on a photo-induced electron transfer (PET) mechanism, and a sensitive response towards NA, especially for p-NA with a limit of detection (LOD) as low as 8.58 × 10 -9 M, was observed, with a fluorescence quenching efficiency up to 99.5%. In conclusion, these research results provided a low-cost and simple strategy for trace nitroaniline sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Finding a needle in a haystack: quantitative HERFD-XRF imaging and HERFD-XANES characterization of trace platinum in gold solidi from the Late Roman and Byzantine Empires

High-Energy Resolution Fluorescence Detection X-Ray Fluorescence (HERFD-XRF) imaging and HERFD X-ray Absorption Near Edge Structure (XANES) spectroscopy are used to quantify and characterize trace platinum (Pt) in gold solidi from the Late Roman and Byzantine Empires. Historically, the elemental analysis of coins has been pivotal in distinguishing authentic artifacts from forgeries, elucidating minting practices, and understanding economic shifts. Notably, a new gold source with high platinum content appeared in the fourth century CE, transforming the Roman economy. Traditional methods struggled to detect platinum due to the overwhelming gold matrix. Here, this study demonstrates the effectiveness of HERFD techniques in resolving this challenge. Three gold solidi, minted between 654 and 659 CE, were analyzed alongside reference gold materials with known Pt concentrations. The HERFD-XRF imaging revealed spatial distributions of platinum, highlighting non-uniformities within the coins. Additionally, HERFD-XANES spectroscopy identified the oxidation states and chemical speciation of platinum. Results demonstrate that platinum in the solidi primarily exists as metallic Pt, with some surface oxidation. The findings align with previous measurements but reveal higher Pt concentrations and significant inhomogeneities. This research confirms the reliability of HERFD methods for quantifying trace elements and provides new insights into the raw material sources and minting techniques of ancient gold coins. The non-destructive nature of this approach allows for extensive analyses, offering valuable data for historical, economic, and archaeological studies. This innovative application of HERFD-XRF imaging and XANES in cultural heritage research underscores the potential for detailed material characterization and conservation, enhancing our understanding of ancient economies and trade patterns.

Van Loon, Lisa L.↗
DOE OSTI2025

Detection and quantification of trace technetium in the presence of molybdenum using laser-induced breakdown spectroscopy

Technetium (Tc) is a very important element that is encountered in many aspects, from its presence in radioactive waste and its potential environmental impact to its use as a medical radioisotope. Its detection and quantification in liquid samples is traditionally cumbersome, involving detailed sample preparation and analysis by mass spectrometry or scintillation. This article demonstrates the first comprehensive emission spectral analysis of Tc from a liquid sample by immobilization in a polymer and analysis by laser-induced breakdown spectroscopy (LIBS). A survey of LIBS spectra was completed to identify the strongest analytical lines for quantification of trace Tc in the presence of Mo. The quantification of Tc in a Mo-containing matrix was selected because Tc radioisotopes are the daughter products of Mo isotope decay. The first reported calibration curves by LIBS are provided with limits of detection and quantification down to 0.710 µg mL −1 and 1.39 µg mL −1 , respectively. Ultimately, this study demonstrated the feasibility of trace Tc quantification using LIBS and will serve as a reference for future research related to monitoring this radioactive species.

Andrews, Hunter B. [Oak Ridge National Laboratory ↗
DOE OSTI2020

Threadsafe Dynamic Neighbor Lists for Monte Carlo Ray Tracing

Monte Carlo (MC) transport codes offer high-fidelity modeling of particle transport physics, but their high computational cost makes them impractical for many applications. For some applications such as multiphysics and depletion that use finely discretized geometries, a large portion of this computational cost is attributable to ray tracing. Neighbor lists are a well-known method for accelerating ray-tracing calculations in a MC code, but despite their prevalence, little work has been published on the details of their implementation. The fine details can have a significant impact on performance, particularly when using shared-memory parallelism. This paper addresses these details of implementation with a discussion of different neighbor list schemes and their impact on software runtime. Performance tests were run by using OpenMC on a pin-cell problem discretized with up to 200 axial regions. The results demonstrate that switching from surface-based to cell-based neighbor lists leads to a 10 faster calculation rate for the most fine discretization. Finally, using a threadsafe shared-memory data structure results in a 20% faster calculation rate versus simple threadprivate neighbor lists. Results here show that a data structure that is contiguous in memory improves performance by only 1% to 2% over noncontiguous linked lists.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Development of Chemical Procedures for Isotope Harvesting: Separation of Trace Hafnium from Tungsten

The separation of trace hafnium from bulk tungsten alloys is of interest for isotope harvesting at the National Superconducting Cyclotron Laboratory and the Facility for Rare Ion Beams because 172 Hf, the parent of 172 Lu, accumulates in tungsten alloy beam blockers at these facilities. In this work, a procedure for the separation of trace hafnium from a bulk tungsten alloy (454 g) was established using tracer isotopes ( 175 Hf, 88 Zr, 173 Lu, and 88 Y). Here, the procedure employed dissolution in an HF–HNO 3 solution followed by a calcium fluoride precipitation, and then extraction chromatography was used for more selective separation steps. Two stages of column separations using LN resin (HDEHP based) and TRU resin (CMPO based) were performed. Gamma-ray spectroscopy and mass spectrometry were used to analyze the final hafnium sample and follow the steps in the chemical processing. Furthermore, the final recovery of hafnium was high (90 ± 8)%, and the mass of tungsten and other transition metals was reduced to near background levels (as determined by ICP-MS of the blank acid solutions). Zirconium follows hafnium quantitatively in this procedure; there was no detectable 173 Lu in the final hafnium sample.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

A ray-tracing algorithm for ab-initio calculation of thermal load in undulator-based synchrotron beamlines

The OASYS suite and its powerful integration features are used to implement a ray-tracing algorithm to accurately calculate the thermal load in any component of an undulator-based synchrotron beamline. This is achieved by sampling and converting the SRW source of a given energy into a Shadow source and using the latter code to ray trace the full beamline. The accuracy of the algorithm is proved by reconstructing the full undulator radiation distribution through an aperture and comparing the result with direct calculaton of the total power using SRW. The algorithm is particularly suited to analyze cases with complex beamline layouts and optical elements, such as crystals, multilayers, and compound refractive lenses. Examples of its use to calculate the power load on elements of two of the feature beamlines at the Advanced Photon Source Upgrade Project and a comparison of the results with analytical calculations are presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Evaluation of Compton suppression for enhancing trace element identification in neutron activation analysis of reference materials

Neutron activation analysis (NAA) is a powerful technique for identifying and quantifying trace elements in materials. However, challenges such as high dead times, spectral interferences, and high Compton continuum often arise. This study employs a Compton suppression system (CSS) to enhance NAA sensitivity by reducing the Compton continuum, thereby improving the peak-to-Compton ratio. National Institute of Standards and Technology certified reference materials 1632d, 1633c, and Canadian National Research Council TORT-1 were irradiated in a thermal and epithermal neutron flux under various irradiation, decay and counting times and analyzed using high-resolution gamma-ray spectroscopy with and without Compton suppression. The reduction factor was calculated to evaluate the effectiveness of the CSS, demonstrating significant background reduction and improved detection limits for trace elements. Additional experiments with a 137Cs point source demonstrated the impact of detector-source geometry on system performance, showing a decrease in the reduction factor as the source was moved further from the NaI detector. An optimum distance between the source and HPGe detector was observed, yielding the highest peak-to-Compton ratio. The results highlight the CSS's ability to minimize spectral interference and enhance elemental identification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Major to trace element imaging and analysis of iron age glasses using stage scanning in the analytical dual beam microscope (tandem)

Dark and clear silicate glasses formed during an iron age vitrification event ≈ 1500 years ago at the Broborg hillfort near Uppsala, Sweden have been analyzed using a scanning electron microscope equipped with a micro-X-ray fluorescence (μXRF) spectrometer. Correlated µXRF and electron beam-induced energy dispersive spectrometry (EDS) X-ray maps were collected via stage-scanning at constant velocity. This coupled procedure represents a new approach for the cultural heritage community to conduct analytical studies of archaeometric specimens composed of metal, ceramic, or mixed inorganic/organic materials, where major and trace element compositions are registered in space for areas up to the centimeter-length scale at micrometer-scale resolution. Overview images were used to select areas for EDS beam scan maps correlated with multispectral cathodoluminescence (CL) imaging and co-located quantitative EDS and μXRF point analysis. Fe, Ca, Mg, Ti, P, Mn, Zr, Zn, and Y are enriched in the dark glass, while Si, Al, K, Na, Ba, Sr, Rb, and Ga are enriched in the clear glass. Unmelted material is comprised predominately of quartz (SiO 2 ) along with trace apatite (Ca 5 (PO 4 ) 3 [Cl,OH]) and zircon (ZrSiO 4 ). Multivariate statistical analysis was used to measure the area fractions of high variance components while lower variance components represented phase mixtures. Differences between calculated melt viscosities for the glass compositions are consistent with field and laboratory observations. Coupled large area EDS and μXRF imaging shows significant promise for informed selection of higher spatial resolution and higher sensitivity follow-up studies, e.g., those performed using synchrotron analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sweep-tracing algorithm: in silico slip crystallography and tension-compression asymmetry in BCC metals

Abstract Direct Molecular Dynamics (MD) simulations are being increasingly employed to model dislocation-mediated crystal plasticity with atomic resolution. Thanks to the dislocation extraction algorithm (DXA), dislocation lines can be now accurately detected and positioned in space and their Burgers vector unambiguously identified in silico, while the simulation is being performed. However, DXA extracts static snapshots of dislocation configurations that by themselves present no information on dislocation motion. Referred to as a sweep-tracing algorithm (STA), here we introduce a practical computational method to observe dislocation motion and to accurately quantify its important characteristics such as preferential slip planes (slip crystallography). STA reconnects pairs of successive snapshots extracted by DXA and computes elementary slip facets thus precisely tracing the motion of dislocation segments from one snapshot to the next. As a testbed for our new method, we apply STA to the analysis of dislocation motion in large-scale MD simulations of single crystal plasticity in BCC metals. We observe that, when the crystal is subjected to uniaxial deformation along its [001] axis, dislocation slip predominantly occurs on the {112} maximum resolved shear stress plane under tension, while in compression slip is non-crystallographic (pencil) resulting in asymmetric mechanical response. The marked contrast in the observed slip crystallography is attributed to the twinning/anti-twinning asymmetry of shears in the {112} planes relatively favoring dislocation motion in the twinning sense while hindering dislocations from moving in the anti-twinning directions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

New reference materials for trace-levels of actinide elements in plutonium

In this report two plutonium oxides were prepared as unique reference materials for measurement of actinide elements present as trace constituents. Each reference material unit is approximately 200 mg of PuO 2 powder in a quartz glass bottle. Characterized attributes of the oxides included mass fractions of plutonium, americium, neptunium, and uranium. Isotope-amount ratios were also determined for plutonium and uranium, but neptunium and americium were observed to be monoisotopic 237 Np and 241 Am. Measurements for characterization and verification of the attributes show that plutonium and trace actinides are homogeneous with the exception of limited heterogeneity for uranium, primarily observed for the 238 U isotope. Model purification ages calculated from measured americium and uranium attribute values are consistent with material histories and indicate that these impurities are predominantly due to the decay of plutonium isotopes.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Processed Soil Respiration at the TRACE experimental Warming project, Aug 2015 - Sep 2017, Sabana, Luquillo, Puerto Rico

This data package contains processed measurements of soil carbon dioxide (CO₂) efflux collected using LI-COR LI-8100 soil respiration chambers at the Tropical Responses to Altered Climate Experiment (TRACE) located at the Sabana Field Research Station near Luquillo, Puerto Rico. The TRACE site is a mature, closed-canopy tropical wet forest within the Luquillo Experimental Forest. These data quantify soil surface CO₂ fluxes from both ambient (control) and experimentally warmed plots to evaluate how long-term soil warming affects belowground carbon cycling in tropical ecosystems. The data files include time-series tables of CO₂ flux (µmol CO₂ m⁻² s⁻¹), soil temperature (°C), and ancillary environmental variables, stored in comma-separated values (CSV) format and viewable with any text editor, spreadsheet, or statistical software (e.g., R, Python, Excel). Associated metadata describe plot identifiers, measurement intervals, and processing steps. These data were generated to address the research question: How does sustained soil warming influence soil respiration and carbon flux dynamics in tropical wet forests?

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Fungal mat growth and leaf colonization at the TRACE warming experiment, Mar - Aug 2024, Luquillo, Puerto Rico

This data package contains processed measurements on the growth of litter mat-forming fungi and the time to leaf colonization at the Tropical Responses to Altered Climate Experiment (TRACE). Located near the Sabana Field Research Station in Luquillo, Puerto Rico, the TRACE site is located in a mature, closed-canopy tropical rainforest within the Luquillo Experimental Forest (LEF). These data quantify fungal mat growth and the time to leaf colonization of fungi species Gymnopus johnstonii and Marasmius crinis-equi. The experiment was conducted in ambient (control) and experimentally warmed plots (4°C above ambient) during spring and summer periods to assess how litter mat-forming fungi respond to a range of environmental conditions of tropical wet forests. The data files include tables of relative fungal mat growth rates, time to leaf colonization, averages of soil temperature (°C), and number of dry days before leaf attachment. The data are stored in comma-separated values (CSV) format and viewable with any text editor, spreadsheet, or statistical software (e.g., R, Python, Excel). Associated metadata describe plot identifiers, measurement descriptions, and processing steps.

Agaric fungi↗
DOE OSTI2024

Batch Extraction Studies to Evaluate Trace Element Behavior in PUREX Conditions

The multilab Intentional Forensics Venture is working to identify which stable elements (i.e., taggants) at trace concentrations relative to U would persist throughout the nuclear fuel cycle in a voluntary fuel tagging scheme. A taggant would provide the nuclear forensics community with a “barcode” to help identify nuclear materials found outside of regulatory control. A portion of this project was focused on reprocessing effects and determining which, if any, elements would coextract with U(VI) in standard Pu–U reduction extraction (PUREX) conditions. Elements with a propensity to coextract could, in theory, be used as taggants from a PUREX perspective. Although retention is not a performance requirement, the taggant signature would need to partition predictably from the U stream after the PUREX process to maintain forensic utility. This report documents results from several batch extraction studies with numerous trace elements from HNO 3 (1.5–5 M), with and without U(VI), into 30% tri-n-butyl phosphate (TBP) in kerosene. Extraction and back-extraction tests were used to evaluate nearly 60 elements in surrogate conditions for PUREX, and distribution coefficients (i.e., D-values) for most species were <0.1, indicating few species are likely to co-extract with U through PUREX. Additional studies are needed to optimize sample volumes and dilutions to dial in these low D-values. The D-values (D) were determined for several of the more promising elements, including Re and Se. Ultimately, we conclude that only a limited number of the ~ 60 elements investigated are extractable in the U stream of PUREX, based on measured D values, meaning most candidate elemental taggants would likely be lost at this stage of the nuclear fuel cycle, even when considering a range of acid concentrations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Templates for Risk Informed Assurance with Curvature Embeddings (TRACE)

We investigate recovery of geometric structure from networks embedded in manifolds with spatially varying curvature, extending the constant-curvature framework of Lubold et al. (2023). Our work supports cascade risk assessment in critical infrastructure through the Templates for Risk-informed Assurance with Curvature Embeddings (TRACE) framework. Simulations on a bi-modal Gaussian surface show that constant-curvature methods yield weighted averages shaped by clique patterns, while hierarchical clustering identifies distinct regimes. Localized estimation, however, reveals boundary contamination in transitional regions. To address heterogeneity, we develop distance metrics for graphs with edge and node features, proving their metric validity, and validate them via deterministic graph generation from canonical tilings. We further propose a diffusion-based anomaly detection approach that treats networks as glued manifolds, using curvature discontinuities to detect structural anomalies. Employing the carré-du-champ operator and scalar curvature, we achieve robust anomaly discrimination, demonstrated on the Singapore Water Treatment (SWaT) dataset with joint network-traffic and sensor features. Integration with TRACE reveals how curvature shapes cascade dynamics: positive curvature impedes, while negative curvature accelerates propagation. This geometric perspective provides interpretable risk metrics and visualization tools for critical infrastructure managers. While full validation remains ongoing, our contributions establish a rigorous foundation for geometric analysis of network resilience and cascade vulnerability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Speed Optimizations for Physics Ray Trace Algorithms

Ray tracing is a process used commonly in computer graphics and in physics to track light photons and particles, respectively. Much research was found on improving execution times for the computer graphics applications; however, in the short time frame of this literary review, almost no research was found on improving the execution times for the physics applications that were relevant to this problem. Two ray trace algorithms, a STL raytrace and a conebeam raytrace, were optimized using OpenMP and CUDA.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Detection of trace contaminants released from rapidly heated pulsed power electrodes by laser diagnostics

Development of a capability to measure trace gas contaminants released from pulsed power electrodes would immediately impact Sandia pulsed power research. These releases occur during ultra-fast heating of metal electrodes during pulsed power discharges and can lead to substantial power losses through plasma formation. Detection of contaminants is a formidable challenge due to the need for in-situ spatially and temporally resolved measurements of trace gases in the extreme environment of ultra-fast heated metal surfaces. We investigate the feasibility of laser diagnostics for detecting contaminants, including H-atom, OH, and H 2 O. Laser-induced fluorescence and photofragmentation fluorescence showed significant plasma emission interferences and did not yield any detectable H-atom, OH, or H 2 O. Our newly developed H-atom detection using femtosecond degenerate four-wave mixing suppressed interferences and enabled detection of H-atoms. A few shots showed large signals in the near-surface region of metal foils, suggesting the formation of a wave of H-atoms from the metal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗