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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Non-destructive evaluation and machine learning methods for inspection of spent nuclear fuel canisters: A state-of-the-art review

Nuclear energy is among the cleanest and most efficient energy sources currently available. The operation of nuclear power plants (NPPs) produces large amounts of high-level radioactive waste known as spent nuclear fuel (SNF). Currently, large amounts of SNF is stored in dry cask storage systems (DCSSs) for extended interim storage until a permanent disposal solution becomes available. During the extended interim storage, the DCSS, particularly the SNF canisters, may degrade and abnormal conditions may occur. Therefore, non-destructive evaluation (NDE) and machine learning (ML) approaches are necessary for inspection of SNF canisters. This paper presents a state-of-the-art review of literature by summarizing recent progress made on the applications of NDE and ML for inspection of SNF canisters. Sixteen NDE methods are examined and compared: visual inspection, ultrasonic guided waves (UGWs), laser-based approaches, acoustic emission (AE), eddy current testing (ECT), non-invasive acoustic sensing, dynamic modal testing, cosmic ray muons tomography, neutron imaging, gamma rays detection, fiber optical sensors, through-wall communications, X-ray computed tomography (CT), vibrothermography, monoenergetic photon sources, and surface acoustic wave (SAW) sensors. The technology readiness level (TRL) for each method is assessed and compared. Recent publications on ML-enhanced visual inspection, AE, non-invasive acoustic sensing, dynamic modal testing, and neutron imaging for SNF canisters are summarized and future research needs are identified. In conclusion, this review article provides a convenient reference on the state-of-the-art applications of NDE and ML methods for inspection of SNF canisters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

X-ray and γ-ray beam interstellar communication and implications for SETI

The possibility of detecting artificial signals transmitted by alien civilizations via collimated X-ray or gamma-ray beams is investigated. The prospect of using such beams for human communication within the solar system and beyond is also discussed. Detector responses were simulated for input signals and analyzed using relative entropy. For simplicity, all signals were assumed to use on-off keying (OOK) modulation. “Real” signals were generated by taking digital files and sequentially feeding their raw binary data to the detector simulator, the resulting normalized information content of the detector signals was plotted and compared to random noise signals. Since jpeg files contain compressed information, these served as a proxy for artificial alien signals. This showed that there is a clear difference in measured information content between natural and artificial signals, even with relatively poor time resolution in the detector causing the signals to be smeared (dead-time/rise-time intervals many times longer than the duration between signal pulses). It was found that so long as the signal lasts for at least several rise-time/dead-time intervals, the distinction between random and artificial signals is obvious. A space-telescope with high time resolution for searching for such signals is briefly described and its basic requirements are outlined.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

How Does Metal Spin State Affect Electronic Communication in Mixed-Valence Dimers? Insights from Ultrafast Near-Infrared and Soft X-ray Transient Absorption Spectroscopy

Recent advancements in photocatalysis, photovoltaics, and quantum information science take advantage of electron spin, and determining how spin multiplicity affects electron transfer is key to understanding these phenomena. Here, in this study, we examine how metal spin state affects electronic communication in an organometallic mixed-valence dimer, ferrocenyl cobaltocenium ([Fe II Cp 2 Co III Cp 2 ] + ). This complex can be photoexcited from its low-spin singlet Fe II ground state to form intermediate-spin triplet Fe II and high-spin quintet Fe II excited states. Using femtosecond optical transient absorption (OTA) spectroscopy with visible (vis), near-infrared (NIR), and short-wave IR (SWIR) probes, supported by time-dependent density functional theory (TD-DFT) calculations, we measure Fe II Co III →Fe III Co II intervalence charge transfer (IVCT) bands in each of the Fe II spin states. Mulliken–Hush analysis of the excited-state IVCT bands was used to compute the electronic coupling between the metal centers in all three spin states, which increased as quintet < triplet < singlet. Meanwhile, the peak energy of the bands, and thus the ΔG of the IVCT transition, increased as triplet < quintet < singlet. Then, to directly probe the electronic structure at each metal center, we employed picosecond soft X-ray transient absorption (XTA) spectroscopy at the Fe and Co L 3 edges. Our results show that the low-spin and high-spin states of [Fe II Cp 2 Co III Cp 2 ] + are valence-localized, while the intermediate-spin state is partially delocalized. The differences in charge delocalization are attributed to differences in orbital occupation and geometry that affect the free energy and superexchange coupling.

Burke, John H. [Univ. of Illinois at Urbana-Champa↗
DOE OSTI2025

Applications of visualization technology in the structural sciences

The structural sciences are undergoing a transformation driven by advancements in visualization technologies that aid researchers in understanding and communicating experimental data from complex molecular systems. New applications of integrative structural biological and biophysical approaches add a wide variety of complementary information from a broad range of scientific disciplines. These approaches extend structural biophysical methodologies to enable research by the incorporation of a variety of data streams and utilization of tools like molecular graphics, virtual reality, and machine learning. To redefine how structural data—particularly from cryo-electron microscopy and x-ray crystallography—are fed forward for scientific exploration and communication, the advances in tools for data visualization and interpretation have been critical. By bringing molecular systems into an interactive three-dimensional space, these novel technologies enhance research workflows, facilitate structure-based drug design, and create engaging educational experiences. Taken together, these visualization innovations are essential tools for advancing the field by making concepts more accessible and compelling.

Eng, Edward T. [New York Structural Biology Center↗
DOE OSTI2025

The Future of X-ray Irradiation: Addressing Supply Chain Risks and Opportunities (UUR Edition)

This study supports the Office of Radiological Security’s (ORS) mission of eliminating cesium irradiators by analyzing the supply chain for self-shielded X-ray irradiators (SSXIs), identifying potential risks, and proposing mitigation measures. The research focuses on the primary components of SSXIs, including X-ray tubes, controllers, generators, and coolers or chillers, and evaluates their vulnerabilities using a comprehensive risk matrix framework. The methodology includes subject matter expert (SME) interviews with relevant manufacturers and major stakeholders, a deep literature review, and a meta-analysis of maintenance reports provided by SSXI end users. Results show that while the SSXI market is small, it’s growing, and the highly global nature of the supply chain may create vulnerabilities for critical SSXI components (X-ray tubes are the most vulnerable, followed by generators and controllers). This research communicates necessary information to address concerns of current and future end users, especially those interested in transitioning away from radioactive sources, and informs future policy aimed at supporting the irradiation industry.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal–Ligand Bonding in Ni(C 2 B 9 H 11 ) 2

Ligand K-edge X-ray absorption spectroscopy (XAS), a technique that can measure variations in covalent metal–ligand bonding, has rarely been used to assess covalency in complexes containing metal–boron bonds. Here we describe ligand K-edge XAS and TDDFT studies of the Ni dicarbollide complex Ni(C 2 B 9 H 11 ) 2 (1) and the Ni-free salt (HNMe 3 )(C 2 B 9 H 12 ) (L1). The XAS spectrum for 1 reveals a pre-edge feature indicative of covalent Ni–B bonding, which is corroborated by time-dependent density functional theory (TDDFT) calculations and comparative analysis to L1 and inner-shell electron energy loss spectroscopy (ISEELS) collected on the same Ni complex.

Boron↗
DOE OSTI2024

Improvements to the characterization of Agfa x-ray film for use on opacity spectroscopy diagnostics

The National Ignition Facility uses a soft x-ray opacity spectrometer for x-ray spectral imaging in high-energy-density experiments. The increased demand for a better spectral resolution prompted the investigation into the Agfa D4 film. Characterization is already under way for the film. A Manson x-ray source using six different anodes was used to expose film to the linear optical density (OD) region. This is a continuation of the previous work, and the updated analysis process is communicated here. The identified uncertainties have been reduced with the updated steps that improve the results of the characterization process. In conclusion, when the Stanford Synchrotron Radiation Lightsource Beamline 16-2 was operational, the film was characterized at that source. Its beam offered a higher fluency with a lower exposure time needed to reach saturation. Results for both sources are compared in this paper.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Long-Range Allosteric Communication Modulated by Active Site Mn(II) Coordination Drives Catalysis in Xanthobacter autotrophicus Acetone Carboxylase

Acetone carboxylase (AC) from Xanthobacter autotrophicus is a 360 KDa α2β2γ2 heterohexamer that catalyzes the ATP-dependent formation of phosphorylated acetone and bicarbonate intermediates that react at Mn(II) metal active sites to form acetoacetate. Structural models of X. autotrophicus AC (XaAC) with and without nucleotides reveal that the binding and phosphorylation of the two substrates occurs ~40 Å from the Mn(II) active sites where acetoacetate is formed. Based on the crystal structures, a significant conformational change was proposed to open and close a tunnel that facilitates the passage of reaction intermediates between the sites for nucleotide binding and phosphorylation of substrates and Mn(II) sites of acetoacetate formation. We have employed electron paramagnetic resonance (EPR), kinetic assays, and hydrogen/deuterium exchange mass spectrometry (HDX-MS) of poised ligand-bound states and site-specific amino acid variants to complete an in-depth analysis of Mn(II) coordination and allosteric communication throughout the catalytic cycle. In contrast with the established paradigms for carboxylation, our analyses of XaAC suggested a carboxylate shift that couples both local and long-range structural transitions. Shifts in the coordination mode of a single carboxylic acid residue (αE89) mediate both catalysis proximal to a Mn(II) center and communication with an ATP active site in a separate subunit of a 180 kDa α2β2γ2 complex at a distance of 40 Å. This work demonstrates the power of combining structural models from X-ray crystallography with solution-phase spectroscopy and biophysical techniques to elucidate functional aspects of a multi-subunit enzyme.

Biochemistry & Molecular Biology↗
DOE OSTI2025

High-resolution high-throughput spatiotemporal strain imaging reveals loss mechanisms in a surface acoustic wave device

Surface acoustic wave devices are key components for processing radio frequency signals in wireless communication because these devices offer simultaneously high performance, compact size and low cost. The optimization of the device structure requires a quantitative understanding of energy conversion and loss mechanisms. Here we use stroboscopic full-field diffraction x-ray microscopy to reveal an unanticipated acoustic loss in a prototypical one-port resonator device. A non-uniform acoustic excitation in the active area was responsible for the substantial end and side leakages observed at the design frequency. Quantitative analysis of the strain amplitude using a wave decomposition method allowed the determination of several key device parameters. This high-resolution high-throughput spatiotemporal strain imaging technique is more generally applicable to the study of dynamic strain modulation in nanoscale acoustic, electronic, optical and quantum devices. The high sensitivity allows precise measurement of the strain modulation with picometer-scale amplitude.

Zhou, Tao [ESRF - The European Synchrotron, Grenob↗
DOE OSTI2026

Supramolecular Metal‐Organic Framework Electrocatalysts With Hydration‐Adaptive Gallery Expansion and Linker‐Mediated Distal Ni‐Co Cooperation Enable Framework‐Retentive Oxygen Evolution

Atomic‑level tailoring of electronic communication between spatially separated metal sites offers a route to accelerate multielectron electrocatalysis. We report Ni-TPTC, Co-TPTC, and heterobimetallic Ni-Co-TPTC supramolecular metal-organic frameworks (SMOFs) for the oxygen evolution reaction (OER) built from a terphenyl‑tetracarboxylate (TPTC) linker. Single-crystal X-ray diffraction of heterobimetallic Ni–Co–TPTC reveals trans-bis-aqua octahedral chains assembled into a π-stacked, hydrogen-bonded lattice and confirms retention of the parent architecture, while powder X-ray diffraction supports an isostructural Co analog. In 1.0 M KOH, Ni-Co-TPTC reaches 20 mA cm −2 at 350 mV and maintains operation at ∼60 mA cm −2 for 45 h with modest decay of the initial current. Time‑dependent ex situ diffraction shows dominant framework reflections with low‑angle shifts consistent with gallery dilation (d‑spacing ∼7.7 → ∼9.2 Å) during early operation, while Co K‑edge X‑ray absorption and microscopy reveal Co‑rich oxide/oxyhydroxide‑like domains at longer times that correlate with decay. X‑ray photoelectron spectroscopy, quantified by the Remote Binding‑Energy Differential, tracks composition‑dependent Ni-Co polarization, and DFT free‑energy analysis suggests that a model Ni-Co environment lowers the Co‑centered potential‑limiting step by ∼0.24 eV relative to the Co‑only framework. Furthermore, these results suggest that framework‑retentive expansion and distal Ni-Co coupling can drive OER activity before gradual deligation and oxide formation mark longer‑time degradation.

Supramolecular metal-organic frameworks (SMOFs)↗
DOE OSTI2025

Flash Communication: Flexibility of a Biologically Inspired Ligand Framework for Intramolecular C–H Activation

High-valent iron complexes play a crucial role in the oxidation of organic substrates, especially in C–H bond functionalization reactions in biology. This paper investigates the reactivity of nonporphyrin tripodal ligands featuring a secondary coordination sphere, focusing on their prospective ability to stabilize high-valent iron-oxo species. Using NMR spectroscopy and X-ray crystallography, we detail the formation of an Fe(III)-alkoxide complex through intramolecular C–H bond activation, providing insight into the potential transient formation of a high-valent iron-oxo intermediate. While attempts to observe an Fe(IV)-oxo complex were unsuccessful, our findings underscore the significance of the ligand electronic environment in stabilizing reactive iron species for C–H bond activation.

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

VISION: a modular AI assistant for natural human-instrument interaction at scientific user facilities

Scientific user facilities, such as synchrotron beamlines, are equipped with a wide array of hardware and software tools that require a codebase for human-computer-interaction. This often necessitates developers to be involved to establish connection between users/researchers and the complex instrumentation. The advent of generative AI presents an opportunity to bridge this knowledge gap, enabling seamless communication and efficient experimental workflows. Here we present a modular architecture for the Virtual Scientific Companion by assembling multiple AI-enabled cognitive blocks that each scaffolds large language models (LLMs) for a specialized task. With VISION, we performed LLM-based operation on the beamline workstation with low latency and demonstrated the first voice-controlled experiment at an x-ray scattering beamline. The modular and scalable architecture allows for easy adaptation to new instruments and capabilities. Development on natural language-based scientific experimentation is a building block for an impending future where a science exocortex—a synthetic extension to the cognition of scientists—may radically transform scientific practice and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multiplet lines in seeded stimulated Mn 𝐾⁢𝛼 1 x-ray emission

We report the successful resolution of the multiplet structure of 𝐾⁢𝛼 1 x-ray emission in manganese (Mn) complexes through seeded stimulated x-ray emission spectroscopy (seeded S-XES). Using a femtosecond pump pulse above the Mn 𝐾 edge to generate simultaneous 1⁢𝑠 core holes, and a second-color tunable seed pulse to initiate the stimulated emission process, we were able to enhance individual lines within the 𝐾⁢𝛼 1 emission. This approach allows to resolve the fine multiplet features that are obscured by lifetime broadening in conventional (spontaneous) Mn 𝐾⁢𝛼 XES. The work builds on our previous observation that S-XES from Mn(II) and Mn(VII) complexes pumped at high intensities can exhibit stimulated emission without sacrificing the chemical sensitivity to oxidation states. Furthermore, this technique opens the door to controlled high-resolution electronic structure spectroscopy in transition-metal complexes beyond the core-hole lifetime, with potential applications in catalysis, inorganic chemistry, and materials science.

Chemical Physics & Physical Chemistry↗
DOE OSTI2026

Gaia: segmented germanium detector for high-energy X-ray fluorescence and spectroscopic imaging

We present Gaia, a monolithic array of 96 high-purity germanium pixel detectors integrated with a custom low-noise application-specific integrated circuit (ASIC) and a field-programmable gate array (FPGA)-based data acquisition system. The sensor operates at ∼100 K using a commercial closed-cycle cryocooler, with the in-vacuum electronics thermally isolated from the cold finger to ensure thermal stability. The system demonstrates an average energy resolution of 711 eV at 122 keV, measured using a 57 Co source, and 253 eV at 5.89 keV, measured with 55 Fe across all channels. The readout architecture incorporates a high-performance FPGA paired with a dual-core ARM processor, forming a complete embedded Linux-based computing platform. Communication between the processor and FPGA is handled via memory-mapped I/O, and data are streamed over high-speed gigabit Ethernet. A full-scale 384-pixel Gaia detector, based on this 96-element module, is currently under fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enabling Ethanol Dehydrogenation Catalysis by Postsynthetic Anion Exchange of Triazolate-Based Metal–Organic Frameworks

Materials containing soft, polarizable elements are expanding the boundaries of catalytic properties, offering unique electronic communication and stability characteristics compared with their harder counterparts due to the enhanced covalent nature of metal–ligand interactions. However, integrating soft components like sulfur into metal–organic frameworks (MOFs) for catalytic applications remains a largely underexplored challenge. Here, we report the synthesis of a family of triazole-based MOFs and expand upon established postsynthetic anion exchange methods to incorporate sterically encumbered polarizable elements, such as alkyl thiolates. Single-crystal X-ray diffraction, coupled with elemental analysis, confirms the successful anion exchange within M 2 X 2 BBTA (M = Co, Ni; X = μ-Cl, μ-OH, μ-SH, μ-SMe, μ-SEt; H 2 BBTA = 1H,5H-benzo(1,2-d:4,5-d′)bistriazole). We found that the anion identity significantly impacts the catalytic activity and selectivity of the MOFs, especially in nonoxidative ethanol dehydrogenation. Temperature-programmed experiments indicated that the metal single sites act as catalytically active sites below 250 °C. This work not only expands the synthetic toolbox for incorporating polarizable components into MOFs but also provides critical insights into their catalytic potential.

Anions↗
DOE OSTI2025

Attosecond inner-shell lasing at ångström wavelengths

Since the invention of the laser, nonlinear effects such as filamentation, Rabi cycling and collective emission have been explored in the optical regime, leading to a wide range of scientific and industrial applications. X-ray free-electron lasers (XFELs) have extended many optical techniques to X-rays for their advantages of ångström-scale spatial resolution and elemental specificity. An example is XFEL-driven inner-shell Kα 1 (2p 3/2 → 1s 1/2 ) X-ray lasing in elements ranging from neon to copper, which has been used for nonlinear spectroscopy and development of new X-ray laser sources. Here, in this study, we show that strong lasing effects similar to those in the optical regime can occur at 1.5–2.1 Å wavelengths during high-intensity (>10 19 W cm −2 ) XFEL-driven Kα 1 lasing of copper and manganese. Depending on the temporal XFEL pump pulse substructure, the resulting X-ray pulses (about 10 6 −10 8 photons) can exhibit strong spatial inhomogeneities and spectral splitting, inhomogeneities and broadening. Three-dimensional Maxwell–Bloch calculations show that the observed spatial inhomogeneities result from X-ray filamentation and that the broad spectral features are driven by sub-femtosecond Rabi cycling. Our simulations indicate that these X-ray pulses can have pulse lengths of less than 100 attoseconds and coherence properties that provide opportunities for quantum X-ray optics applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Fermi surface reconstruction due to orthorhombic distortion in the Dirac semimetal YbMnSb 2

A Dirac semimetal with magnetic atoms as constituents delivers an interesting platform to investigate the interplay of Fermi surface (FS) topology, electron correlation, and magnetism. One such family of semimetals is YbMn⁢ 𝑃⁢𝑛 2 (𝑃⁢𝑛 = Sb,Bi), which is being actively studied due to the intertwined spin and charge degrees of freedom. Here, in this study, we investigate the relationship between the magnetic/crystal structures and FS topology of YbMnSb 2 using single crystal x-ray diffraction, neutron scattering, magnetic susceptibility, magnetotransport measurements, and complimentary density functional theory (DFT) calculations. Contrary to previous reports, the x-ray and neutron diffraction reveal that YbMnSb 2 crystallizes in an orthorhombic 𝑃⁢𝑛⁢𝑚⁢𝑎 structure with a notable antiphase displacement of the magnetic Mn ions that increases in magnitude upon cooling. As a result of this orthorhombicity, first-principles DFT calculation reveals a reduced Brillouin zone and more anisotropic FS of YbMnSb 2 compared to YbMnBi 2 . Moreover, the hole-type carrier density drops by two orders of magnitude as YbMnSb 2 orders antiferromagnetically, indicating band folding in a magnetic ordered state. In addition, the Landau level fan diagram yields a nontrivial nature of the Shubnikov–de Haas quantum oscillation frequency arising from the Dirac-like Fermi pocket. These results imply that YbMnSb 2 is an ideal platform to explore the interplay of subtle lattice distortion, magnetic order, and topological transport arising from relativistic quasiparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Fracture Intersections under Stress: Laboratory Data and Code [Data set]

The connectivity of natural and induced fractures governs the injection and withdrawal of fluids from subsurface reservoirs. Connectivity depends on intersections that control how fluids mix and move through the entire system. Here, we present data sets from 3D X-ray microscopy measurements of simple fracture networks under stress. 3D printing was used to create prismatic blocks that formed fracture networks composed of 2 orthogonal fractures. The network orientation was either "x" or "+" relative to an applied vertical stress. 3D data sets were collected for normal loads of 25, 100 and 200 Newtons for samples with fracture surfaces with either correlated or uncorrelated asperity distributions. The file contains data from the 12 samples analyzed along with an example code used to extract the intersection geometry. Additional experimental details can be found in the manuscript "Geologic Stress Modulates Fluid Mixing at Fracture Intersections" (10.1038/s43247-026-03525-9)and supplemental information to appear in Communications Earth & Environment in 2026.

02 PETROLEUM↗