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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The Effects of Assumed Source Depth and Shear-Wave Velocity on Moment Tensors Estimated for Small, Contained Chemical Explosions in Granite

ABSTRACT The Source Phenomenology Experiment (SPE-Arizona) included of a series of chemical explosions detonated within a copper mine in Arizona. This study focuses on ground motions from detonations in the copper mine, which are analyzed to assess the uniqueness of the resulting source representation when the source region propagation characteristics have a range of possible models. P-wave velocities are well constrained by refraction data with less constraint of the S-wave velocities. The effects of explosion source depth and VS are assessed with Green’s functions for a range of models in which VP is held constant. Propagation models with a Poisson’s value of 0.25 and a source depth 30–60 m most accurately replicate the data. The explosion was detonated at a centroid depth of 30 m, so trade-offs in depth are demonstrated. The compensated linear vector dipole and explosion components of the Green’s functions convolved with a Mueller–Murphy source function are compared. Both produce significant energy in the 2–12 Hz band, due to surface-wave contributions with no clear depth dependencies above 20 Hz. The range of propagation models is used with the observational data to invert for the frequency-domain moment tensor. Fits to the data from these inversions have cross-correlation values of 0.64, demonstrating effectiveness in replicating the observations with the assumed propagation path effects and resulting source function. Inversions produce horizontal dipoles (Mxx and Myy), roughly half the maximum amplitude of Mzz, consistent with a compensated linear vector dipole source, which is frequency dependent. Denny and Johnson, Mueller–Murphy, Walter and Ford, and the revised Mueller–Murphy source models, parameterized for granite, are compared to the moment tensors. Despite a nonisotropic moment tensor source, the revised Mueller–Murphy isotropic source model best replicates the long-period moments, overshoot, and corner frequency.

Geochemistry & Geophysics↗
DOE OSTI2020

High Temperature Erosion Modeling in Particle Based CSP Systems

1. Introduction. Wear and erosion damage of materials from solid particle and surface interactions is a major issue in various industries. Although more common in mining and oil and gas production, erosion is becoming a critical issue in renewable technologies as well such as particle based concentrated solar thermal power (CSP) systems. In particle based CSP systems, solid particles are used to absorb solar energy and as thermal storage. However, these particles may cause significant amount of wear to system components while through the system at high temperatures. This damage can be costly, and therefore, requires a greater understanding of solid particle erosion in CSP systems. Throughout the years, models and tools have been developed to predict and control erosion in industries such as oil and gas production. However, these erosion models and erosion prediction tools have been mainly developed based on erosion data for much higher velocities and lower temperatures, i.e. the operating conditions for which the existing models have been built are not pertinent to those expected in CSP system. It is known that erosion depends on many factors such as material properties, erodent particle properties, and particle impact speed and angle. However, the effect of temperature on erosion is not vastly investigated. In this work, a temperature-based correlation is introduced that will be used to modify the existing erosion models to predict erosion rates at velocities and temperatures relevant to Gen3 CSP systems. The existing models are first validated against erosion experiments run at low temperatures and low velocities. Subsequently, a temperature correction term is developed that can extend the existing models to high temperatures, based on the available experimental data showing the effect of temperature on impact erosion. 2. Erosion Models. Continuing sequence of impacts from solid particles on surfaces would result in loss of material due to mechanical interaction between solid surface and particles. Erosion equations have been developed to predict erosion under different conditions and erosion mechanism, including cutting and deformation erosion. These models are mainly either mechanistic, empirical, and semi-mechanistic models, when the latter combine the theory of the erosion mechanism and particle motion with the available experimental data. One of the first empirical correlation was introduced by American Petroleum Institute (API) Recommended Practice (RP) 14E [1]. This correlation was very conservative, and several improved empirical and semi-mechanistic equations were developed in the years following. More recently, the models introduced by Erosion/Corrosion Research Center (E/CRC) at the University of Tulsa and Arabnejad. et al. [2] are frequently used in the literature and industry, as they account for many parameters affecting erosion including particle impact speed and angle, material density and hardness, and particle size and shape. However, both these models were developed based on data at relatively high velocities and also do not take into account any mechanical changes in material associated with thermal cycling at high temperatures. 3. Erosion Prediction at High Temperatures. In this work, the accuracy of Arabnejad et al. model and E/CRC model is investigated to predict impact erosion at conditions relevant to Gen3 CSP systems. Two significant deviations expected in Gen3 systems compared to operating conditions used to build these models are particle impact velocities and system temperature. As a first step, the performance of these models was validated at low velocities and temperatures. Impact erosion experiments were conducted on SS316 coupons using HSP 40/70 ceramic particles. Assuming particle rate of 1 kg/s/m, 0.0254 m of particle curtain thickness, and particle velocity of 1.5 m/s in the system, an overall erosion of 0.59 mm/year was calculated. The experimental results were subsequently compared to those from computational simulations and erosion of 0.47 mm/year was obtained using the Arabnejad et al. model. The results indicated that the models work well at low velocities and low temperature conditions. To account for temperature effect, a mathematical correlation was developed using data published by DUCOM [3] for Inconel 600 eroded by alumina particles at high velocities. The correlation was applied to both Arabnejad et. al model and the E/CRC model. The prediction results from these modified models were within 20% of this experimental data. Predictions of of erosion by the modified E/CRC model at three different temperatures are made. Similar to the calculation at low temperature, a typical CSP system with 1 kg/s/m of particle flow rate per unit length of the particle curtain and a curtain thickness of 0.0254 m is assumed. The annual thickness loss calculations were run for different particle impact velocities, assuming a uniform particle impact area equal to the cross-sectional area of the curtain (particle-particle interactions and dispersion of particles are not considered in obtaining the results). It is observed that erosion increases exponentially as temperature increases. Furthermore, it is also noted that, erosion changes non-linearly with impact velocity. Currently, experiments are also being conducted to measure erosion of SS316 at 800 ºC with HSP 40/70 particles at low impact velocities. We expect to use the results from high temperature testing to further improve the temperature correlation function. Similar models are also being developed for abrasion erosion resulting from particle sliding along the surfaces as well as attrition from particle to particle and particle to surface interactions. References. [1] Institute, A. P. (1991). API Recommended Practice for Design and Installation of Offshore Production Platform Piping System, API RP 14E. [2] Arabnejad, H., Mansouri, A., Shirazi, S. A., and McLaury, B. S. (2015a). Development of mechanistic erosion equation for solid particles. Wear, 332–333, 1044–1050. http://doi.org/10.1016/j.wear.2015.01.031. [3] https://ducom.com/high-temperature-erosion-evaluating-sample-wear/

14 SOLAR ENERGY↗
DOE OSTI2021

Mining and Validating Social Media Data for COVID-19–Related Human Behaviors Between January and July 2020: Infodemiology Study

Background: Health authorities can minimize the impact of an emergent infectious disease outbreak through effective and timely risk communication, which can build trust and adherence to subsequent behavioral messaging. Monitoring the psychological impacts of an outbreak, as well as public adherence to such messaging, is also important for minimizing long-term effects of an outbreak. Objective: We used social media data from Twitter to identify human behaviors relevant to COVID-19 transmission, as well as the perceived impacts of COVID-19 on individuals, as a first step toward real-time monitoring of public perceptions to inform public health communications. Methods: We developed a coding schema for 6 categories and 11 subcategories, which included both a wide number of behaviors as well codes focused on the impacts of the pandemic (eg, economic and mental health impacts). We used this to develop training data and develop supervised learning classifiers for classes with sufficient labels. Classifiers that performed adequately were applied to our remaining corpus, and temporal and geospatial trends were assessed. We compared the classified patterns to ground truth mobility data and actual COVID-19 confirmed cases to assess the signal achieved here. Results: We applied our labeling schema to approximately 7200 tweets. The worst-performing classifiers had F1 scores of only 0.18 to 0.28 when trying to identify tweets about monitoring symptoms and testing. Classifiers about social distancing, however, were much stronger, with F1 scores of 0.64 to 0.66. We applied the social distancing classifiers to over 228 million tweets. We showed temporal patterns consistent with real-world events, and we showed correlations of up to –0.5 between social distancing signals on Twitter and ground truth mobility throughout the United States. Conclusions: Behaviors discussed on Twitter are exceptionally varied. Twitter can provide useful information for parameterizing models that incorporate human behavior, as well as for informing public health communication strategies by describing awareness of and compliance with suggested behaviors.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1992

A Combined XRD/XRF Instrument for Lunar Resource Assessment

Robotic surface missions to the Moon should be capable of measuring mineral as well as chemical abundances in regolith samples. Although much is already known about the lunar regolith, our data are far from comprehensive. Most of the regolith samples returned to Earth for analysis had lost the upper surface, or it was intermixed with deeper regolith. This upper surface is the part of the regolith most recently exposed to the solar wind; as such it will be important to resource assessment. In addition, it may be far easier to mine and process the uppermost few centimeters of regolith over a broad area than to engage in deep excavation of a smaller area. The most direct means of analyzing the regolith surface will be by studies in situ. In addition, the analysis of the impact-origin regolith surfaces, the Fe-rich glasses of mare pyroclastic deposits, are of resource interest, but are inadequately known; none of the extensive surface-exposed pyroclastic deposits of the Moon have been systematically sampled, although we know something about such deposits from the Apollo 17 site. Because of the potential importance of pyroclastic deposits, methods to quantify glass as well as mineral abundances will be important to resource evaluation. Combined x ray diffraction (XRD) and x ray fluorescence (XRF) analysis will address many resource characterization problems on the Moon. XRF methods are valuable for obtaining full major-element abundances with high precision. Such data, collected in parallel with quantitative mineralogy, permit unambiguous determination of both mineral and chemical abundances where concentrations are high enough to be of resource grade. Collection of both XRD and XRF data from a single sample provides simultaneous chemical and mineralogic information. These data can be used to correlate quantitative chemistry and mineralogy as a set of simultaneous linear equations, the solution of which can lead to full characterization of the sample. The use of Rietveld methods for XRD data analysis can provide a powerful tool for quantitative mineralogy and for obtaining crystallographic data on complex minerals.

Vaniman, D. T.↗
DOE OSTI2017

Exploring performance and energy tradeoffs for irregular applications: A case study on the Tilera many-core architecture

High performance, parallel applications with irregular data accesses are becoming a critical workload class for modern systems. In particular, the execution of such workloads on emerging many-core systems is expected to be a significant component of applications in data mining, machine learning, scientific computing and graph analytics. However, power and energy constraints limit the capabilities of individual cores, memory hierarchy and on-chip interconnect of such systems, thus leading to architectural and software trade-os that must be understood in the context of the intended application’s behavior. Irregular applications are notoriously hard to optimize given their data-dependent access patterns, lack of structured locality and complex data structures and code patterns. We have ported two irregular applications, graph community detection using the Louvain method (Grappolo) and high-performance conjugate gradient (HPCCG), to the Tilera many-core system and have conducted a detailed study of platform-independent and platform-specific optimizations that improve their performance as well as reduce their overall energy consumption. To conduct this study, we employ an auto-tuning based approach that explores the optimization design space along three dimensions - memory layout schemes, GCC compiler flag choices and OpenMP loop scheduling options. We leverage MIT’s OpenTuner auto-tuning framework to explore and recommend energy optimal choices for different combinations of parameters. We then conduct an in-depth architectural characterization to understand the memory behavior of the selected workloads. Finally, we perform a correlation study to demonstrate the interplay between the hardware behavior and application characteristics. Using auto-tuning, we demonstrate whole-node energy savings and performance improvements of up to 49:6% and 60% relative to a baseline instantiation, and up to 31% and 45:4% relative to manually optimized variants.

auto tuning↗
NASA NTRS2012

Metasomatic Control of Water in Garnet and Pyroxene from Kaapvaal Craton Mantle Xenoliths

Fourier transform infrared spectrometry (FTIR) and laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS) were used to determine water, rare earth (REE), lithophile (LILE), and high field strength (HFSE) element contents in garnet and pyroxene from mantle xenoliths, Kaapvaal craton, southern Africa. Water enters these nominally anhydrous minerals as protons bonded to structural oxygen in lattice defects. Pyroxene water contents (150-400 ppm in clinopyroxene; 40-250 ppm in orthopyroxene) correlate with their Al, Fe, Ca and Na and are homogeneous within a mineral grains and a xenolith. Garnets from Jagersfontein are chemically zoned for Cr, Ca, Ti and water contents. Garnets contain 0 to 20 ppm H2 Despite the fast diffusion rate of H in mantle m inerals, the observations above indicate that the water contents of mantle xenolith minerals were not disturbed during kimberlite entrainment and that the measured water data represent mantle values. Trace elements in all minerals show various degrees of light REE and LILE enrichments indicative of minimal to strong metasomatism. Water contents of peridotite minerals from the Kaapvaal lithosphere are not related to the degree of depletion of the peridotites. Instead, metasomatism exerts a clear control on the amount of water of mantle minerals. Xenoliths from each location record specific types of metasomatism with different outcomes for the water contents of mantle minerals. At pressures . 5.5 GPa, highly alkaline melts metasomatized Liqhobong and Kimberley peridotites, and increased the water contents of their olivine, pyroxenes and garnet. At higher pressures, the circulation of ultramafic melts reacting with peridotite resulted in co-variation of Ca, Ti and water at the edge of garnets at Jagersfontein, overall decreasing their water content, and lowered the water content of olivines at Finsch Mine. The calculated water content of these melts varies depending on whether the water content of the peridotite (2 wt% HO. 2O) or individual m inerals (<0.5-13 wt% H2O) are used, and also depend on the mineral-melt water partition coefficients. These metasomatic events are thought to have occurred during the Archean and Proterozoic, meaning that the water contents measured here have been preserved since that time and can be used to investigate viscocity and longevity of cratonic mantle roots.

Peslier, Anne H.↗
DOE OSTI2018

Assessing High-Throughput Descriptors for Prediction of Transparent Conductors

The growth of materials databases has offered significant quantities of data to mine for new energy materials using high-throughput screening methodologies. One application of interest to energy and optoelectronics is the prediction of new high performing p-type transparent conductors (TCs). Yet, screening methods for such materials have never been validated over the breadth of computed materials properties. In this study, we compile an experimental data set of 74 bulk crystal structures corresponding to known state-of-the-art n-type and p-type TCs and compute a series of corresponding computational descriptor properties. Our goals are to (1) compare computational descriptors to experimentally demonstrated properties of real materials in the data set, (2) determine the ability of ground state, density functional theory (DFT)-based computational screening methodologies to identify these experimentally realized TCs, and (3) use this understanding to estimate reasonable screening cutoffs for four commonly used descriptors. First, stability calculations demonstrate that most materials in the data set have an energy above the convex hull ( E hull ) of <100 meV/atom, and we also propose a Pourbaix analysis technique to estimate moisture stability. Second, we find a lenient cutoff for the DFT PBE band gap of 0.5 eV is sufficient to include a majority of the wide gap candidates and exclude narrow gap compounds. Next, the effective mass, m *, is found to correlate weakly to conductivity in the p-type materials as compared with n-type materials, which may motivate an increase in the m * cutoff as well. Lastly, we perform an uncertainty analysis and literature comparison for the branch point energy (BPE), a qualitative descriptor for dopability. We discover the BPEs of most n-type materials to lie near the conduction band and those of most p-type materials to lie at midgap; this is a significant distinction, implying BPE to be a more definitive descriptor for n-type TC materials. By assessing the validity of this simple screening methodology via comparing experimental data to computational descriptors, we aim to motivate and strengthen future materials discovery efforts in the field of transparent conductors and beyond.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revealing latent pole and zone line information in atom probe detector maps using crystallographically correlated metrics

Poles and zone lines observed within atom probe field evaporation images are useful for a range of atom probe crystallography studies, including calibration of the reconstruction and crystallographic characterisation of microstructural features such as grain boundaries. However, this information is not always readily apparent. Techniques for plotting crystallographically correlated metrics contained within atom probe data to enhance pole and zone line contrast across the detector space are developed. This includes consideration of the electric field, molecular ions, lattice structure retained within the reconstruction, specific elemental species, the number of pulses between detection events, and the lateral distance between sequential detection events. These approaches are then applied to experimental atom probe tomography datasets on technically pure Al, nanocrystalline Al, highly doped Si, and additively manufactured Inconel 738, Haynes 282, and Ti–6Al–4V. The results facilitate the extension of atom probe crystallography studies to a broader range of crystalline datasets where crystallographic information is not readily apparent from existing methods, as well as a deeper understanding of field evaporation behaviour during an atom probe experiment.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Shakeup and shakeoff spectra in the electron capture decay of atomic 7 Be

The most stringent laboratory-based experimental limits on the existence of submegaelectronvolt sterile neutrinos are currently set by decay spectroscopy of radioactive 7 Be embedded into superconducting sensors. The systematic uncertainties are dominated by the modeling of the electron shakeup and shakeoff spectra that are not based on state-of-the-art atomic theory and do not include electron correlations or relativistic effects. We have used the multiconfiguration Dirac-Fock formalism to obtain correlated wave functions ab initio and compute all single and double shake processes in the electron capture decay of atomic 7 Be . The simulations can explain some but not all of the observed spectral features, likely because the wave functions are modified by the Ta sensor material that the 7 Be is embedded into. The new models also show that the 𝐿/𝐾 electron capture ratio of 7 Be in Ta has previously been slightly underestimated revising the previous value of 0.070(7) to a new value of 0.0756(20).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Reduced order modeling of a fluidized bed particle receiver for concentrating solar power with thermal energy storage

Oxide particles can serve as both the heat transfer and thermal energy storage (TES) media for next-generation concentrating solar power (CSP) plants where high-temperature TES enables dispatchable electricity from efficient power cycles with firing temperatures above 600 °C. Transferring heat to flowing particles at such high temperatures in a MW-scale central tower receiver remains a challenge for the CSP community. For indirect receivers with external walls to contain the particles, maintaining wall temperatures below the limits of structural metal alloys requires high heat transfer coefficients between the wall and the moving particle stream. Bubbling fluidization of downward-flowing particles can sustain high bed-wall heat transfer coefficients (> 1000 W m -2 K -1 ). Using experimentally calibrated correlations for bed-wall heat transfer and vertical particle dispersion, this study implements an axially discretized zonal model of a counterflow fluidized bed receiver to explore how bubbling fluidization may enable indirect cavity particle receivers. High bed-wall heat transfer coefficients support solar fluxes on angled cavity walls > 200 kW m -2 at peak aperture fluxes of 980 kW m -2 while maintaining external wall temperatures < 950 °C. Lateral particle dispersion enables hotter particles near the receiver leading edge to mix with cooler particles further from the leading edge to lower maximum external wall temperatures. Parametric studies identify how mass fluxes, particle dispersion, and solar concentrations impact indirect receiver thermal efficiency and uniformity for a CSP plant. These studies provide a basis for the design of indirect fluidized-bed cavity receivers that can maintain particle outlet temperatures for TES above 750 °C.

14 SOLAR ENERGY↗
DOE OSTI2025

First Joint Oscillation Analysis of Super-Kamiokande Atmospheric and T2K Accelerator Neutrino Data

The Super-Kamiokande and T2K Collaborations present a joint measurement of neutrino oscillation parameters from their atmospheric and beam neutrino data. It uses a common interaction model for events overlapping in neutrino energy and correlated detector systematic uncertainties between the two datasets, which are found to be compatible. Using 3244.4 days of atmospheric data and a beam exposure of 19.7⁢(16.3) × 10 20 protons on target in (anti)neutrino mode, the analysis finds a 1.9⁢𝜎 exclusion of 𝐶⁢𝑃 conservation (defined as 𝐽 𝐶⁢𝑃 = 0) and a 1.2⁢𝜎 exclusion of the inverted mass ordering.

Neutrino detection↗
DOE OSTI2015

Metaproteomics Identifies the Protein Machinery Involved in Metal and Radionuclide Reduction in Subsurface Microbiomes and Elucidates Mechanisms and U(VI) Reduction Immobilization

The overall goal for this funded project was to develop and exploit environmental metaproteomics tools to identify biomarkers for monitoring microbial activity affecting U speciation at U-contaminated sites, correlate metaproteomics profiles with geochemical parameters and U(VI) reduction activity (or lack thereof), elucidate mechanisms contributing to U(VI) reduction, and provide remediation project managers with additional information to make science-based site management decisions for achieving cleanup goals more efficiently. Although significant progress has been made in elucidating the microbiology contribution to metal and radionuclide reduction, the cellular components, pathway(s), and mechanisms involved in U trans-formation remain poorly understood. Recent advances in (meta)proteomics technology enable detailed studies of complex samples, including environmental samples, which differ between sites and even show considerable variability within the same site (e.g., the Oak Ridge IFRC site). Additionally, site-specific geochemical conditions affect microbial activity and function, suggesting generalized assessment and interpretations may not suffice. This research effort integrated current understanding of the microbiology and biochemistry of U(VI) reduction and capitalize on advances in proteomics technology made over the past few years. Field-related analyses used Oak Ridge IFRC field ground water samples from locations where slow-release substrate biostimulation has been implemented to accelerate in situ U(VI) reduction rates. Our overarching hypothesis was that the metabolic signature in environmental samples, as deciphered by the metaproteome measurements, would show a relationship with U(VI) reduction activity. Since metaproteomic and metagenomic characterizations were computationally challenging and time-consuming, we used a tiered approach that combines database mining, controlled laboratory studies, U(VI) reduction activity measurements, phylogenetic analyses, and gene expression studies to support the metaproteomics characterizations. Growth experiments of target microorganisms (Anaeromyxobacter, Shewanella, Geobacter) revealed tremendous respiratory versatility, as evidenced by the ability to utilize a range of electron donors (e.g. acetate, hydrogen, pyruvate, lactate, succinate, formate) and electron acceptors (e.g. nitrate, fumarate, halogenated phenols, ferric iron, nitrous oxide, etc.). In particular, the dissimilatory metabolic reduction of metals, including radionuclides, by target microorganisms spurred interest for in situ bioremediation of contaminated soils and sediments. Distinct c-type cytochrome expression patterns were observed in target microorganisms grown with the different electron acceptors. For each target microorganism, the core proteome covered almost all metabolic pathways represented by their corresponding pan-proteomes. Unique proteins were detected for each target microorganism, and their expression and possible functionalities were linked to specific growth conditions through proteomics measurements. Optimization of the proteomic tools included in-depth comprehensive metagenomic and metaproteomic analyses on a limited number of samples. The optimized metaproteomic analyses were then applied to Oak Ridge IFRC field samples from the slow-release substrate biostimulation. Metaproteomic analysis and pathway mapping results demonstrated the distinct effects of metal and non-metal growth conditions on the proteome expression. With these metaproteomic tools, we identified which previously hypothetical metabolic pathways were active during the analyzed time points of the slow release substrate biostimulation. Thus, we demonstrated the utility of these tools for site assessment, efficient implementation of bioremediation and long-term monitoring. This research of detailed protein analysis linked with metal reduction activity did (1) show that c-type cytochrome isoforms, previously associated with radionuclide reduction activity, are suitable biomarkers, (2) identify new biomarker targets for site assessment and bioremediation monitoring, and (3) provide new information about specific proteins and mechanisms involved in U(VI) reduction and immobilization. This expanded metagenomic and metaproteomic toolbox contributed to implementing science-driven site management with broad benefits to the DOE mission.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Mg-Ion Conduction in Antiperovskite Solid Electrolytes Revealed by 25 Mg Ultrahigh Field NMR and First-Principles Calculations

Magnesium-ion batteries hold the potential to outperform the energy density of lithium-ion batteries, given the divalent charge carried by each Mg 2+ cation, but remain in an early stage of development. Here, in this study, 25 Mg solid-state nuclear magnetic resonance (ssNMR) is used to gain insight into the local structure and Mg-ion dynamics of candidate Mg-ion solid electrolytes, the antiperovskites Mg 3 SbN and Mg 3 AsN. Using the highest available magnetic field (35.2 T) for high-resolution solid-state NMR, the largest 25 Mg quadrupole coupling constants (C Q ) yet measured of up to 22 MHz are reported and corroborated by first-principles calculations. Predicted C Q values are shown to correlate with the antiperovskite’s tolerance factor; thus, 25 Mg NMR linewidths can report on lattice distortions and phase stability of these antiperovskites. Variable-temperature 25 Mg NMR spectra demonstrate changes at elevated temperatures, ascribed to Mg-ion motional effects. 25 Mg T 1 relaxometry measurements at ultrahigh field reveal a lower activation energy for the more distorted Mg 3 AsN phase, matching computational predictions of a lower energy barrier for Mg 2+ ion migration and suggesting that additional scrutiny of antiperovskites as Mg-ion conductors is warranted. Given the inherent challenges of 25 Mg NMR, this work demonstrates the benefits of combining ultrahigh field NMR spectroscopy, advanced pulse sequences, modern signal processing, and first-principles calculations to facilitate NMR of quadrupolar nuclei as a tool to probe the local structure and ion dynamics in beyond-Li battery materials.

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

Heterogeneity of the Dominant Causes of Performance Loss in End-of-Life Cathodes and Their Consequences for Direct Recycling

Recycling Li-ion batteries from electric vehicles is critical for reducing costs and supporting the development of a domestic battery supply chain. Direct recycling of cathodes, like LiNixMnyCozO2 (NMC), is attractive due to its low cost, energy use, and emissions compared to traditional recycling techniques. However, a comprehensive understanding of the active material properties at end-of-life is needed to guide direct recycling processes and the performance-dependent reuse applications. Here, NMC material from an end-of-life commercial pouch cell is characterized and bench-marked against pristine non-cycled counterparts with respect to capacity, impedance, crystallography, morphology, and microstructure to identify major degradation modes and understand variability in the end-of-life material. The spatial heterogeneity of each property throughout the cell is also quantified. While the degraded material demonstrated similar capacity as the pristine, its impedance and rate capability are severely diminished. Furthermore, samples from the periphery of the electrode layers showed more severe performance loss compared to samples extracted from central regions. The dominant culprit of performance loss is the material microstructure, where the magnitude of particle cracking showed the strongest correlation to the impedance components that are most unfavorably impacted. This work suggests severe cracks in cathode active materials are the primary challenge that direct recycling methods must overcome.

25 ENERGY STORAGE↗
DOE OSTI2025

New full-sky studies of the distribution of ultra-high-energy cosmic-ray arrival directions

Ground-based full-sky studies of the angular distribution of arrival directions of ultra-high-energy cosmic rays require combining data from different observatories, such as the Pierre Auger Observatory (Auger) and the Telescope Array (TA), because no single array can cover all declinations. A working group comprising members from the Auger and TA collaborations has been tasked with performing such studies for more than a decade and has found several indications of full-sky anisotropies. Here, we update the results for the large- and medium-scale anisotropy analyses using the latest data from TA, which include corrections for daily and yearly atmospheric effects in data for large-scale anisotropies and looser selection criteria in data for medium-scale anisotropies. We extend the latter one by considering two more galaxy catalogues, consisting of jetted or all AGNs. Finally we also introduce a new angular harmonic space analysis that allows us to measure both the auto-correlation and cross-correlation with all catalogues for all multipoles independently ($\ell_\text{max} = 20$ in this work) and scanning the energy threshold.

Abdul Halim, A. [Adelaide U.]↗
DOE OSTI2025

Structural Evolution of the Hogback Monocline and Its Tectonic Significance in the San Juan Basin

The San Juan Basin is recognized as a Laramide foreland basin. It is located within the Colorado Plateau, a broad tectonic province characterized by a thick sedimentary sequence that was segmented into smaller sub basins during the Late Cretaceous to Paleogene Laramide orogeny. The Hogback Monocline lies along the northwestern margin of the San Juan Basin and is considered a Laramide-age structure formed in response to compressional stress. In this study, we interpret surface and subsurface datasets to construct a structural geological model and evaluate its tectonic significance. Through seismic data, we identify key fault and fold geometries at depth. The seismic dataset used in this study was reprocessed in depth and constrained with well log velocity data to enhance seismic imaging quality. Additionally, we performed well log correlations to identify formation tops and assess variations in basin infill and thickness geometry. A series of structural cross-sections, constructed using seismic data and a high density of boreholes, are presented to evaluate geometric variations along the structure and its evolution during basin development. Furthermore, kinematic restoration and forward modeling analyses were conducted to validate our structural interpretation. This work suggests that the Hogback Monocline formed through fault-propagation folding and flexural slip affecting the pre-Laramide sedimentary sequence under compressional stresses associated with the Laramide orogeny. This structure is interpreted as a high-angle reverse fault that influenced the geometry of the late basin infill. Additionally, monocline bending along the structure may have been controlled by fault relay systems and, in some cases, influenced by strike-slip faulting.

Reyes, Martin [New Mexico Bureau o fGeology and Mi↗
DOE OSTI2017

High Level Waste in Salt Repositories: Experiments and Simulations of Evaporation in the Underground - 17167

Advances in simulation of coupled heat and mass transfer in granular salt using the Finite Element Heat and Mass Transfer Code (FEHM) is presented in this paper. The modeling focuses on reproducing the results of an in-situ subsurface evaporation experiment beginning during the summer of 2015 carried out in the underground at the Waste Isolation Pilot Plant (WIPP). Run-of-mine (granular) salt was placed in a metal pan, and sample mass, as well as ambient temperature and humidity, were measured continuously on a data logger through May 2016. Changes in moisture content of the salt are interpreted from the change in mass, and these data provide insight into evaporation and water retention characteristics from salt in the WIPP underground. To allow simulation of the experimental data, FEHM was modified to include a variable humidity boundary condition. The new humidity boundary condition can adjust streams of inflowing air to reflect fractions of air and water at prescribed temperature and pressure conditions that in turn represent relative humidity. Attributes for the flow such as temperature, air mass fraction, and humidity can be specified for inflowing air. The in-situ experiment provided data for validation of FEHM code development to accurately compute water-vapor pressure lowering due to dissolved salt and capillary pressure for pore water stored granular WIPP salt. Using this new boundary condition capabilities, a numerical representation of the pan experiment was created. The numerical domain is a 2-dimensional square grid of 30 by 30 cm axes. Salt and air properties are assigned based on measured values. A low flow rate of air is specified across the pile of salt to represent drift ventilation airflow. Humidity and temperature of the flowing air are fixed to measured values, and the simulated pile of salt is allowed to take up or release water based only on gradients in humidity and water-vapor pressure. Mass changes of the modeled salt pan were compared to measured mass changes in the bench-scale experiment. Directionality of the modeled changes tracks well with measured values, with good correlation between peak and valley inflection points. This shows that in situations with airflow where the relative humidity boundary can apply, FEHM can produce accurate values if humidity, air flow, and initial conditions are well established. Finally, this work supports phased-field-thermal testing in salt planned for the underground at WIPP that is expected to begin in early 2017. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Decoding the interstitial/vacancy nature of dislocation loops with their morphological fingerprints in face-centered cubic structure

Dislocation loops are critical defects inducing detrimental effects like embrittlement and swelling in materials under irradiation. Distinguishing their nature (interstitial- or vacancy-type) is a long-standing challenge with great implications for understanding radiation damage. Here, we demonstrate that the morphology of radiation-induced Frank loops can unveil their nature in face-centered cubic (fcc) structure: Circular loops are interstitial-type in all fcc materials, while segmented loops are vacancy-type in high stacking fault energy (SFE) alloys but varied-type in low SFE and high-entropy alloys. The polygonal shape is attributed to the dissociation of an a 0 /3<111> dislocation into an a 0 /6<112> Shockley partial and an a 0 /6<110> stair-rod dislocation. The dissociation of vacancy loops is energetically favorable, whereas interstitial loops require external stimuli to promote dislocation propagation. This “morphology-nature” correlation not only highlights the asymmetry of vacancy/interstitial loops but also offers an efficient way to distinguish loop nature for a wide range of materials.

Ma, Kan [City Univ. of Hong Kong, Kowloon (Hong Ko↗