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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 361 records · Page 20

GPU Profiling and Optimizing xRAGE (Final Report)

Our project’s objective is to increase the efficiency of GPU-enabled kernels in xRAGE. To do so, we conduct GPU profiling with NSight Systems on xRAGE tests unsplit_sod_1d and unsplit_sedov_2d to identify bottlenecks and understand the behavior of the GPU during code execution. Next, we analyze these generated GPU profiles to locate the lines of code whose optimization have the most potential for improving runtime. We replicate the structure of the code in smaller test problems that are easier to understand, edit, and run quickly. Within these test problems, we implement two different methods of improving performance: transformation of nested loops into a single MDRangePolicy and hierarchical parallelization using teams of threads. Both methods show speedups in the test code, and after transferring them to xRAGE, they both show up to 30x speedups on various computing platforms. Profiling the edited versions of xRAGE reveals that the GPU successfully executed the bottlenecks with greater efficiency

97 MATHEMATICS AND COMPUTING↗

Development and Characterization of Electrodes for Surface-Specific Attenuated Total Reflection Two-Dimensional Infrared Spectroelectrochemistry

Electrochemical interfaces still have remaining mysteries surrounding the interfacial region of the electrical double layer, despite being prevalent throughout the energy and water remediation industries. The electrical double layer is where many important dynamic processes such as catalysis and electron transfer occur. The goal of this work is to study the electrical double layer with two-dimensional infrared (2D IR) spectroscopy to experimentally access the details of the structural dynamics of this complex environment. However, there are several experimental challenges to applying 2D IR spectroscopy to this application, such as assuring the surface specificity of the spectrum, optimizing the signal strength while minimizing spectral distortions from dispersion and Fano line shapes, and selecting electrode materials that are both sufficiently IR compatible and conductive. Here we will discuss various considerations when designing 2D IR experiments of electrode interfaces utilizing several substrates and experimental configurations and demonstrate a robust method for 2D IR experiments of electrode interfaces under applied potential that combines nonconducting Si ATR wafers with conductive ITO and thin nanostructured films of plasmonically active Au functionalized with 3-mercapto-2-butanone (MCB). We show that layered electrodes on thin Si ATR wafers with MCB are sensitive to applied potential and that the distortions in the linear and 2D IR spectra are heavily dependent on the morphology of the Au surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Orbital hybridisation effects in B2 phase Cr doped Co 2 MnAl

Here we investigate here the magnetic, transport, local structural and electronic properties of Co 2 Mn 1−x Cr x Al (x = 0, 0.05, 0.1 and 0.2). Our results show that all the compounds stabilise in B2 phase and are ferromagnets. The results reveal disorder at the structural and magnetic levels. X-ray absorption near edge structure (XANES) analysis reveal signature of antisite disorder between Mn and Al atoms with equal ratio. The electronic structure calculations suggest enhancement in the half metallicity, localisation of electrons at the Fermi level and an increment in density of states with doping. The combined results of electronic structure calculations and XANES studies suggest transfer of electrons to the Co site. The results of high temperature resistivity measurements suggest the conduction electrons are undergoing transition from delocalisation to weak localisation to activated behaviour with Cr doping. The extended x-ray absorption spectroscopic analysis shows that the local structure around Mn atom is different from the global structure as obtained from the x-ray diffraction results. The behaviour of the edge region is in line with the trend as obtained from the compositional analysis. We observe link between the hybridisation of 3d like states at the Mn, Cr sites with that at the Co site and the transport properties. This could help in understanding the unusual decrement in the lattice parameter with doping. These results reveal the role of local structure in understanding the physical properties of such systems.

36 MATERIALS SCIENCE↗

Optimized AC/DC Dual Active Bridge Converter using Monolithic SiC Bidirectional FET (BiDFET) for Solar PV Applications

Grid interface power conversion systems for commercial, industrial and residential solar power generation are becoming ubiquitous due to the competitive cost of solar energy. The AC/DC dual active bridge (DAB) converter is an upcoming topology in industrial PV energy and energy storage applications, providing bidirectional power transfer and galvanic isolation. In this paper, the properties of a DAB-type converter are leveraged to propose a design optimization process. It can optimize the high-frequency RMS current, size of magnetic elements and zero-voltage-switching (ZVS) region of the converter. The resulting design is compared against that derived from a conventional approach. In addition, an algorithm to compute the harmonic currents at the DC and line frequency AC ports of the system is proposed, and the respective filter designs are presented. The optimized design of the AC/DC DAB converter is implemented using the newly developed, 1200 V, 46 mΩ, four quadrant, SiC-based monolithic bidirectional FETs (BiDFET). Experimental results from the 2.3 kW, 400V/277VRMS hardware prototype are finally presented to verify the design process.

Bidirectional isolated AC-DC conversion, solar ene↗

CONCEPT OF A POLARIZED POSITRON SOURCE FOR CEBAF

Positron beams would provide new and meaningful probes for the experimental program at the Thomas Jefferson National Accelerator Facility (JLab), including but not limited to future hadronic physics and dark matter experiments. Critical requirements involve generating positron beams with a high degree of spin polarization, sufficient intensity and a continuous-wave (CW) bunch train compatible with acceleration to 12 GeV at the Continuous Electron Beam Accelerator Facility (CEBAF). To address these requirements, a polarized positron injector based upon the bremsstrahlung of an intense CW spin polarized electron beam is considered*. First a polarized electron beam line provides >1 mA of polarized electrons at ~120 MeV to a high-power target for positron production. Next, a second beam line collects, shapes and aligns the spin of positrons for users. Finally, the positron beam is matched into the CEBAF acceptance for acceleration and transport to the end stations with energies up to 12 GeV. An optimized layout to provide positrons beams with intensity >100 nA (polarized) or intensity >3 µA (unpolarized) will be discussed in this poster.

Habet, S. H.↗

Comparison of Radiation Models for a Turbulent Piloted Methane/Air Jet Flame: A Frozen-Field Study

Numerical modeling of radiative transfer in nongray reacting media is a challenging problem in computational science and engineering. The choice of radiation models is important for accurate and efficient high-fidelity combustion simulations. Different applications usually involve different degrees of complexity, so there is yet no consensus in the community. In this paper, the performance of different radiative transfer equation (RTE) solvers and spectral models for a turbulent piloted methane/air jet flame are studied. The flame is scaled from the Sandia Flame D with a Reynolds number of 22,400. Three classes of RTE solvers, namely the discrete ordinates method, spherical harmonics method, and Monte Carlo method, are examined. The spectral models include the Planck-mean model, the full-spectrum k-distribution (FSK) method, and the line-by-line (LBL) calculation. The performances of different radiation models in terms of accuracy and computational cost are benchmarked. The results have shown that both RTE solvers and spectral models are critical in the prediction of radiative heat source terms for this jet flame. The trade-offs between the accuracy, the computational cost, and the implementation difficulty are discussed in detail. The results can be used as a reference for radiation model selection in combustor simulations.

David, Chloe↗

Roll-To-Roll Atomic Layer Deposition of Titania Nanocoating on Thermally Stabilizing Lithium Nickel Cobalt Manganese Oxide Cathodes for Lithium Ion Batteries

Conformal coating of ceramic layers (nm-thick) on Ni-rich layered cathode materials is an effective strategy for improving high-temperature longevity of Li-ion batteries (LIBs). In this work, we develop a roll-to-roll atomic layer deposition (R2R ALD) apparatus for growing uniform nanolayers of TiO 2 . We explore the effect of ALD parameters (temperature: 120–180 °C and line speed: 2–40 mm s –1 ) on the TiO 2 surface coating and subsequently investigate the electrochemical performance of the as-prepared cathodes. The capacity retention of TiO 2 -coated porous electrodes is substantially improved compared to that of the pristine cathode material for high-temperature cycling. Electrochemical impedance spectroscopy confirms that the ALD-TiO 2 coating suppresses the undesired side reactions initiated at the electrode/electrolyte interface, reduces charge transfer resistance, and ultimately facilitates the Li + transport through the composite cathode nanostructure. The robust design of the ALD-TiO 2 cathode material enables high-temperature operation (>55 °C) with enhanced specific capacity, superior rate capability, excellent cyclability, and ultra-high coulombic efficiency within a wide potential window (3.0–4.35 V). Furthermore, the R2R ALD technique developed in this work paves the way for large-scale fabrication of ceramic-coated cathode sheets with a production rate reaching 2.4 m min –1 for a continuous coating operation.

25 ENERGY STORAGE↗

University of Miami G-band Vapor Radiometer Calibration (UMGVR_CAL) Field Campaign Report

Cold-air outbreak (CAO) clouds in the Arctic are commonly mixed-phase (MP); however, the partitioning of the amount of ice and water in CAO clouds and precipitation is not always well observed. Understanding how cloud phases partition as a function of cloud life cycle is important for predicting snowfall rates, convective life cycle, and intensity at weather timescales. The partitioning into liquid versus ice also has radiative impacts that are consequential for climate. These concerns motivated the incorporation of an airborne G-band vapor radiometer (GVR) into an National Science Foundation-supported aircraft campaign named the Cold Air outbreak Experiment in the Sub-Arctic Region (CAESAR). The GVR is an upward-pointing passive microwave radiometer using four frequencies centered around the 183.31 GHz water vapor absorption line, displaced by +- 1, 3, 7, and 14 GHz. For context, The U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) user facility operates a surface-based GVR at its North Slope of Alaska (NSA) site. The same GVR has been used previously for a field campaign in the southeast Pacific, where an offset was noticed between brightness temperatures (Tbs) measured under clear skies compared to those calculated from a radiative transfer model. To account for any calibration offsets to the Tbs, a request was made to DOE to allow the GVR to operate at ARM’s Southern Great Plains (SGP) observatory and enable comparisons between its measurements and those available at SGP. This request was granted, titled ‘UMGVR_CAL’, short for ‘UMGVR_Calibration’. From October 30 to November 10, 2023, the GVR was deployed to the ARM SGP site to take advantage of their regular, nearby radiosonde launches under clear-sky conditions. The latter were determined using the SGP total sky imagery data. The GVR brightness temperatures in these clear-sky conditions were compared to those calculated by a radiative transfer code (PAMTRA) based on the SGP radiosondes. During the campaign, four suitable clear-sky episodes could be used for the GVR calibration. While few in number, these proved to be enough to satisfy our goal.

54 ENVIRONMENTAL SCIENCES↗

Electronic effects in radiation-induced collision cascades in nickel

The accurate treatment of electronic effects in multi-million-atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the fidelity of a recently developed two-temperature molecular dynamics model implementing an electron density-dependent coupling of electronic and atomic subsystems for cascade simulations in nickel. We show that the parameter-free model realistically captures the instantaneous energy losses during all stages of the highly nonequilibrium cascade process. Our simulations predict two distinct coupling regimes, corresponding to the rapid energy losses through electronic stopping in the early stages of the cascade and to the slow equilibration through the electron-phonon coupling mechanism in the later stages, without the use of separate models or coupling terms. The intermediate stage of the cascade dynamics displays a complex energy transfer between the subsystems, which cannot be interpreted by comparison to either electronic stopping or electron-phonon coupling theories. We therefore compare the predicted atomic mixing, which is sensitive to the energy losses during the intermediate cascade stage, with experimental ion beam mixing measurements. We find good agreement with the experiments, validating the coupling model for the intermediate stage of the cascade. Predictions of final defect numbers and cluster sizes are found in line with the results from conventional electronic stopping-based methods, while significantly reducing the theoretical uncertainty in the outcomes of conventional models stemming from arbitrary choices of thresholds for different coupling terms. Our results represent a notable improvement in cascade damage predictions in nickel, providing validation of the electron density-dependent coupling model for radiation damage simulations in general. The results lead us to propose an interpretation of the electronic energy losses in the intermediate regime of velocities, where we find an effectively nonlinear dissipation.

Crystal defects↗

Thermally Stable Ruthenium Contact for Robust p‑Type Tellurium Transistors

Tellurium (Te) is attractive for p-channel transistors due to its high hole mobility. Despite having a low thermal budget suitable for back-end-of-line (BEOL) monolithic integration, the practical realization of Te transistors is hindered by its thermal stability. In this work, we investigate thermal stability for Te thin films grown via scalable thermal evaporation. Our findings identify ruthenium as a more thermally stable contact for p-type Te transistors, capable of withstanding temperatures up to 250 °C. Ruthenium exhibits significantly lower diffusivity in Te compared to other contact metals commonly used such as nickel and palladium. Using the transfer-length method, we measured a contact resistance of 1.25 kΩ·μm at the ruthenium-tellurium interface. Additionally, the incorporation of high-κ ZrO2 encapsulation not only suppresses the sublimation of the Te channel at elevated temperatures but also serves as the gate dielectric in top-gate devices operating at 1 V, achieving an on/off current ratio of 105.

Rahman, I K M Reaz↗

Supporting data for "Frozen flume experiments indicate rapid permafrost riverbank erosion depends on bank roughness"

This dataset contains supporting files detailing five frozen flume experiments conducted at the Caltech Earth Surface Dynamics Laboratory to investigate rates of ablation-limited permafrost riverbank erosion under controlled conditions. Water flowed past a bank of saturated, frozen sand and ice and gradually eroded the bank by thawing pore ice and immediately entraining sand and washing it downstream. Experiments were scaled for flow hydraulics and heat transfer allowing comparisons between our results and natural permafrost riverbanks. For each experiment, we measured the initial and final sand bank topography using a Keyence laser scanner, water surface slope at 3-min intervals throughout the experiment using a Massa sonar scanner, bank erosion using 10-sec overhead timelapse imagery taken by an overhead camera, water and bank temperature using thermistors frozen into the sand bank and sampling at 2 Hz, and water discharge using an in-line flow meter. We include calibration data for the carriage (engineered by the Saint Anthony Falls Laboratory) used to make sonar and laser topography measurements. We also include calibration data for temperature sensors, water discharge measurements, and images of a regular grid placed in the flume to align overhead camera images with the carriage datum. Grain size analysis for the channel bed (gravel) was produced using a pebble count and bank sand was measured using a Camsizer X2. In addition to the five frozen experiments, we include sonar scans of water surface slope and Keyence scans of bed and bank topography for calibration experiments ran with an immobile gravel bank and bed.

54 ENVIRONMENTAL SCIENCES↗

Analysis and Planning Framework for Nuclear Plant Transformation

Commercial nuclear power in the United States has been an unqualified success by any measure, providing low cost, carbon-free, and safe baseload electricity for decades. The industry today is at the peak of its historical performance in terms of generation output, reliable operations, and demonstrated nuclear safety. However, it is no longer among the lowest-cost electric generation sources with the emergence of subsidized renewables and shale gas generation. The business model that has served the operating nuclear fleet so well over its life is now a drag on cost performance due to its reliance on a large highly skilled labor force. In contrast, digital technology and innovation are enabling dramatic efficiencies in energy production, resulting in fierce competition for a commodity such as electricity. The nuclear power industry has responded to this challenge with many initiatives to improve efficiency and modernize plant equipment, especially where reliability and obsolescence issues are pressing. However, it would be a missed opportunity to merely modernize the plant components and the work processes of an outdated business model that was formulated to manage the technology of the 1960s. Rather, the greater opportunity is to transform that business model to one that fully exploits the capabilities of modern digital technology, resulting in substantially lower production costs and sustainable market viability. One successful example of such transformation is the concept of Integrated Operations, which was introduced into the North Sea oil and gas industry a couple of decades ago when the profitability of operating these fields was severely threatened by low world petroleum prices and the high overhead of operating the offshore oil and gas platforms. This effort resulted in significant changes to how these oil fields were operated and allowed the industry to continue profitable operation of these platforms. This example has some remarkable parallels to the U.S. commercial nuclear industry as described in the next section. This report provides an analysis and planning framework for such a nuclear plant operating model transformation based on the transferable learnings from the North Sea transformation. This framework is termed Integrated Operations for Nuclear or ION. This report describes the key principles and methods of Integrated Operations and how they are being applied in a collaboration between the DOE Light Water Reactor Sustainability Program and Xcel Energy in an initiative to transform its operating model for performance improvement and long-term sustainability. It describes a method to bring the operating costs of a nuclear fleet in line with market-based pricing, transforming work functions to reduce cost with technology innovations. This initiative will continue over the next several years in the detailed development of transformative concepts for nuclear plants, which will be published as follow-up to this initial report on Integrated Operations for Nuclear.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Defect Quantification in Metal Halide Perovskites Anticipates Photoluminescence and Photovoltaic Performance

Semiconductor material optimization requires quantification of performance and stability-dependent near-valence maximum and near-conduction minimum defects with sufficient energy resolution and sensitivity. In this work, we utilize a spectroscopy-electrochemistry approach to resolve the energy-distinct donor and acceptor defect concentrations in wide-gap (Cs .05 FA .79 MA .16 )Pb(I .87 Br .13 ) 3 perovskites, benchmarked against photoluminescence and photovoltaic device performance. Monitoring charge transfer events to electron acceptor and donor molecules within solid electrolyte top contacts enables defect quantification below 10 15 cm –3 at an energy resolution of 10 meV under device-relevant bias, well below levels reported by other methods. Further method sensitivity is demonstrated for defects arising from <2% formamidinium concentration modifications, mimicking compositional imperfections resulting from nonoptimized processing. This method provides the first complete perovskite energetic diagrams with small changes in composition, is nondestructive, compatible with in-line processing characterization, and will enable the semiconductor community to link molecular origins of defects with limitations in device performance across a wide array of optoelectronic platforms.

14 SOLAR ENERGY↗

High-resolution Compton spectroscopy using x-ray microcalorimeters

X-ray Compton spectroscopy is one of the few direct probes of the electron momentum distribution of bulk materials in ambient and operando environments. Herein, we report high-resolution inelastic x-ray scattering experiments with high momentum and energy transfer performed at a storage-ring-based high-energy x-ray light source facility using an x-ray transition-edge sensor (TES) microcalorimeter detector. The performance was compared with a silicon drift detector (SDD), an energy-resolving semiconductor detector, and Compton profiles were measured for lithium and cobalt oxide powders relevant to lithium-ion battery research. Spectroscopic analysis of the measured Compton profiles demonstrates the high-sensitivity to the low- Z elements and oxidation states. The line shape analysis of the measured Compton profiles in comparison with computed Hartree–Fock profiles is usually limited by the resolution of the semiconductor detector. We have characterized an x-ray TES microcalorimeter detector for high-resolution Compton scattering experiments using a bending magnet source at the Advanced Photon Source with a double crystal monochromator, providing monochromatic photon energies near 27.5 keV. The momentum resolution below 0.16 atomic units (a.u.) was measured, yielding an improvement of more than a factor of 7 over a state-of-the-art SDD for the same scattering geometry. Furthermore, the lineshapes of narrow valence and broad core electron profiles of sealed lithium metal were clearly resolved using an x-ray TES compared to smeared and broadened lineshapes observed when using the SDD. High-resolution Compton scattering using the energy-resolving area detector shown here presents new opportunities for spatial imaging of electron momentum distributions for a wide class of materials with applications ranging from electrochemistry to condensed matter physics.

47 OTHER INSTRUMENTATION↗

Quantifying Thermal Output of Energetic Materials (LDRD Final Report)

We present the results of an LDRD project, funded by the Nuclear Deterrence IA, to develop capabilities for quantitative assessment of pyrotechnic thermal output. The thermal battery igniter is used as an exemplar system. Experimental methodologies for thermal output evaluation are demonstrated here, which can help designers and engineers better specify pyrotechnic components , provide thermal output guidelines for new formulations, and generate new metrics for assessing component performance and margin given a known failure condition. A heat-transfer analysis confirms that the dominant mode of energy transfer from the pyrotechnic output plume to the heat pellet is conduction via deposition of hot titanium particles. A simple lumped-parameter model of titanium particle heat transfer and a detailed multi-phase model of deposition heat transfer are discussed. Pyrotechnic function, as defined by "go/no-go" standoff testing of a heat pellet, is correlated with experimentally measured igniter plume temperature, titanium metal particle temperature, and energy deposition. Three high-speed thermal diagnostics were developed for this task. A three-color imaging pyrometer, acquiring 100k images per second on three color channels, is deployed for measurement of titanium particle temperatures. Complimentary measurements of the overall igniter plume emission ("color") temperature were conducted using a transmission-grating spectrograph in line-imaging mode. Heat flux and energy deposition to a cold wall at the heat-pellet location were estimated using an eroding thermocouple probe, with a frequency response of ~5 kHz. Ultimate "go/no-go" function in the igniter/heat-pellet system was correlated with quantitative thermal metrics, in particular surface energy deposition and plume color temperature. Titanium metal-particle and plume color temperatures both experience an upper bound approximated by the 3245-K boiling point of TiO 2 . Average metal-particle temperatures remained nearly constant for all standoff distances at T = 2850 K, ± 300 K, while plume color temperature and heat flux decay with standoff—suggesting that heat-pellet failure results from a drop in metal-particle flux and not particle temperature. At 50% likelihood of heat-pellet failure, peak time-resolved plume color temperatures drop well below TiO 2 boiling to ~2000 - 2200 K, near the TiO 2 melting point. Estimates of peak heat flux decline from up to 1 GW/m 2 for near-field standoffs to below 320 MW/m 2 at 50% failure likelihood.

36 MATERIALS SCIENCE↗

Virtual Reality for Shoot/No-Shoot Decision Training in Law Enforcement: A Literature Review and Research Agenda

Virtual reality (VR) can materially improve “shoot / no-shoot” (SNS) training by giving officers realistic, repeatable practice making high-stakes decisions under pressure. Traditional tools—live-fire ranges and video simulators—build basics, but they cannot adapt to each officer in real time or fully mirror the complexity of the field. VR closes that gap by creating immersive scenarios that are safer, more flexible, easier to scale across units, and able to capture objective performance data. SNS decisions are not just about marksmanship; they rely on perception, judgment, memory, and the ability to hold fire when a threat is uncertain. Effective training therefore needs realism, decision complexity, and branching outcomes that reflect the true consequences of choices. These elements strengthen recognition of hostile intent while reducing false positives and building the self-control required in ambiguous situations. VR brings specific advantages: dynamic environments, full-body interaction, and the ability to measure performance with precision—enabling targeted feedback and better transfer of learning to the street. At the same time, responsible deployment must address scenario quality (credible environments and behaviors), lawful decision models, and user wellbeing (appropriate stress levels, comfort, and safety). Sandia’s VIPER Lab is positioned to lead this work. The team combines human-performance science, AI/ML, and VR/AR development with a deep equipment bench (e.g., omnidirectional treadmill, eye-tracking, haptics, multiple HMDs). This ecosystem supports building and validating next-generation SNS training that is immersive, measurable, and trustworthy. Bottom line: Investment in VR-enabled SNS training that blends evidence-based design with careful validation and legal safeguards is expected to pay off in safer, more consistent decision-making and improved community trust, delivered through training that is practical to deploy at scale.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

WIYN Open Cluster Study. LXXXI. Caught in the Act? The Peculiar Red Giant NGC 2243-W2135

High-dispersion spectra for giants through turnoff stars in the Li 6708 Å region have been obtained and analyzed in the old, metal-deficient open cluster, NGC 2243. When combined with high-dispersion data from other surveys, the cluster is found to contain a uniquely peculiar star at the luminosity level of the red clump. The giant is the reddest star at its luminosity, exhibits variability at a minimum 0.1 mag level on a timescale of days, is a single-lined, radial-velocity variable, and has vsin i between 35 and 40 km s{sup −1}. In sharp contrast with the majority of the red giant cluster members, the star has a detectable Li abundance, potentially as high or higher than other giants observed to date while at or just below the boundary normally adopted for Li-rich giants. The observed anomalies may be indicators of the underlying process by which the giant has achieved its unusual Li abundance, with a recent mass transfer episode being the most probable within the currently limited constraints.

79 ASTRONOMY AND ASTROPHYSICS↗