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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Simultaneous occupancy of Cu C and Cu D in the ammonia monooxygenase active site

Ammonia monooxygenase (AMO), a copper-dependent membrane enzyme, catalyzes the first and rate-limiting step of nitrification: the oxidation of ammonia to hydroxylamine. Despite its central role in the global nitrogen cycle and its biotechnological relevance, structural characterization of AMO has lagged behind that of its homolog, particulate methane monooxygenase (pMMO), due to the slow growth rates of ammonia-oxidizing bacteria and the instability of AMO upon purification. Recent cryoEM studies of Nitrosomonas europaea AMO and Methylococcus capsulatus (Bath) pMMO in native membranes revealed new structural features, including two adjacent copper-binding sites in the transmembrane region, Cu C and Cu D , believed to constitute the active site. Although multiple structures were determined under various conditions, simultaneous occupancy of Cu C and Cu D was never observed, leaving their potential functional interplay unresolved. Here we report the 2.6 Å resolution cryoEM structure of AMO from Nitrosospira briensis C-128 in isolated native membranes. This structure reveals the first instance of simultaneous copper occupancy of the Cu C and Cu D sites, along with occupancy of the periplasmic Cu B site. Electron paramagnetic resonance (EPR) spectroscopic data indicate that the Cu B site is primarily occupied by Cu(II), while Cu C and Cu D are primarily occupied by diamagnetic ions, presumably Cu(I). Notably, a lipid molecule is bound between the Cu C and Cu D sites, separating them by ∼8.0 Å. The results underscore the importance of studying these enzymes in their native environments across species to resolve conserved and divergent molecular features.

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

Advancing Mn-Based Li-Ion Battery Cathodes via a Partially Cation-Disordered Zigzag-Type Li–Nb–Mn–O Framework

Mn-based Li-ion battery cathodes encompass a great variety of materials structures. Decades of research effort have proven that developing a Mn-based structure featuring a high redox activity, stable cycling, and cost-effectiveness is a longstanding challenge. Motivated by such a need and inspired by the structural diversity of Mn-based cathodes, we develop a partially cation-disordered lithium niobium manganese oxide with a zigzag structure, filling the knowledge gap between zigzag-ordered and fully disordered Li-Mn-based oxides. Electrochemically, the partially disordered cathode greatly unlocks the redox activity of the zigzag lattice and maintains the cycling stability. Mechanism-wise, the partial disordering suppresses the disproportionation reaction of Mn(III) and facilitates a disordered λ-MnO 2 -tetragonal cation-disordered rock salt structural transformation. Furthermore, the work suggests the substantial opportunity of using partial disordering as the key strategy to revive locked-up redox activities and realize new energy storage mechanisms, for the pursuit of high-performance cost-effective battery materials.

25 ENERGY STORAGE↗
DOE OSTI2024

Structure–performance relationships of lithium-ion battery cathodes revealed by contrast-variation small-angle neutron scattering

Lithium-ion battery cathodes are porous composites of active material, conductive carbon, and polymer binder. Controlling the cathode microstructure is key to achieving high energy density and cycling stability. Current characterization techniques lack the nanoscale resolution over representative volumes necessary to relate cathode microstructure to cycling performance. To address this challenge, we utilize contrast-variation small-angle neutron scattering to quantify the chemical and structural features of cathodes wet by dimethyl carbonate, representing a relevant solvent environment. Using neutron scattering measurements, we identify an expansion in carbon and polymer structures that arises after calendering and wetting with solvent. Further, we deconvolute the carbon and binder phases to obtain the solvent-accessible carbon black surface area, which we correlate to diminished capacity retention driven by electrolyte decomposition on exposed carbon. This technique provides nanoscale insight into composite cathode microstructures and resulting cycling performance, promising future applications to a broad range of porous materials that exist in energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2024

A Ba 6 Cu 31 Te 22 ( A = K, Rb, Cs) Featuring Polyanionic Copper–Telluride Frameworks with Ultralow Thermal Conductivity

In this study, hree polyanionic tellurides, ABa 6 Cu 31 Te 22 (A = K, Rb, Cs), were synthesized in salt flux. The isostructural tellurides crystallize in a new structure type, in the cubic Pa$\overline{3}$ space group with a Wyckoff sequence of d 10 c 2 b 1 and large unit cell volumes of over 5500 Å 3 . The structures feature a framework of [CuTe 4 ] tetrahedra and [CuTe 3 ] trigonal pyramids with disorder in the Cu sites. The polyanionic frameworks have large square antiprism and cuboctahedral voids where Ba and alkali metal cations are situated, forming [BaTe 8 ] and [ATe 12 ], respectively. The overall compositions are close to being charge balanced. The large [ATe 12 ] cuboctahedra allowed for significant anisotropic displacement of the A cations, as observed from both single crystal X-ray diffraction and heat capacity studies. Alkali cations rattling together with Cu atom displacement and disorder leads to the dispersion of phonons, thus softening the lattice and subsequently reducing the thermal conductivity. Evaluations of the electronic band structure revealed the occurrence of a narrow bandgap together with the presence of a flat band near the valence band maximum, giving rise to the high thermopower. The Cs and Rb analogues show a slope change in the temperature dependence of electrical resistivity around room temperature, which is typical for semimetals or degenerate semiconductors. For the as-synthesized and unoptimized materials, high values of the thermoelectric figure-of-merit of ~0.2 were observed at 623 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Apollo-Soyuz pamphlet no. 5: The earth from orbit

Astronaut training in the recognition of various geological features from space is described as well as the cameras, lenses and film used in experiment MA-136 to measure their effectiveness in photographing earth structural features from orbit. Aerosols that affect climate and weather are discussed in relation to experiment Ma-007 which relied on infrared observations of the setting or rising sun, as seen from Apollo, to measure the amount of dust and droplets in the lower 150 km of earth's atmosphere. The line spectra of atomic oxygen and nitrogen and their densities at 22 km above the earth's surface are examined along with experiment MA-059 which measured ultraviolet absorption at that altitude.

Page, L. W.↗
DOE OSTI2025

PNNL-Predictive-Phenomics/ProCaliper

ProCaliper is a Python library that curates, organizes, and computes protein structure features in a way that easily interfaces with user-provided experimental data. It extracts or computes protein binding site, active site, charge, pLDDT (order/disorder), acid dissociation, protonation, solvent accessible surface area, disulfide bond distance, and protein secondary structure data using precomputed protein structures and publicly available databases. It provides a unified API for integrating additional residue-level data and for visualizing residue features in 3D.

Rozum, Jordan [Pacific Northwest National Lab]↗
DOE OSTI2025

Active Learning Surrogates for Integrating Electron Microscopy and Computational Insights from Simulations in Autonomous Experiments

Artificial Intelligence (AI) combined with simulations and experiments has great potential to accelerate scientific discovery across technology and pharmaceuticals. However, the gap between simulations and experiments is challenging due to disparities in time and scale, making it difficult to estimate properties like energy and electronic states from experiments, and to provide feedback based on theoretical insights.Our research addresses the challenge by developing unique deep kernel based surrogate models that learns from microscopic images, mapping structural features to energy differences from defect formation. We start with full-training using simulated images to determine optimal settings, establishing a baseline for active learning. Using these settings from the baseline, active learning is trained, and predicts structures along simulation trajectories based on uncertainty and energetic stability, thus reducing data requirements, simulation time and computational costs. The results demonstrate that the model achieves a low average error margin of approximately 0.03 meV, indicating good performance. To enhance feature extraction and reconstruction capabilities, we developed an autoencoder-decoder as additional surrogate to create latent space to capture essential features, enabling precise comparisons between simulations and experiments. The results from this model achieved a reconstruction loss of around 0.2 and accurately reconstructed molecular structures.Overall, this work advances the steering of experiments through computational simulations by employing a surrogate models that actively predicts the trajectories of structural evolution, achieving time-to-solution comparable to experimental measurements.

Saranathan, Gayathri [Hewlett-Packard]↗
DOE OSTI2025

d -Electron Heavy Fermion Behavior in a Near-Room-Temperature Polar Metallic Ferrimagnet: A Case of Mn 5 SiC

Polycrystalline Mn 5 SiC was synthesized by using a high-temperature solid-state method. Mn 5 SiC adopts a polar space group (Cmc2 1 ) with six crystallographic Mn sites confirmed by X-ray and neutron diffraction, transmission electron microscopy, and second harmonic generation experiments. The complex crystal structure features edge-sharing trigonal prisms and icosahedra, as well as face/edge-sharing pentagonal prisms. Magnetic measurements indicate ferrimagnetic ordering with a transition temperature of 284 K. The ferrimagnetic structure (magnetic space group Cm’c’2 1 ) was further identified by powder neutron diffraction, where collinear Mn spins align along the crystallographic c-axis. The refined magnetic moment for each crystallographic Mn site at 4 K is 1.8(2), −2.42(9), −1.72(8), 0.51(6), 0.50(4), and 1.7(2) μ B . Density functional theory calculations confirm both the metallic behavior and the ferrimagnetic structure observed experimentally and further provide insight into the observed Mn moment dependence across crystallographic sites. The resistivity and specific heat measurements and density functional theory calculations reveal a substantially large Kadowaki–Woods ratio of 5 × 10 –5 μΩ·cm/(mJ/mol) 2 and a many-body renormalization factor of 5.5, indicating the unusual heavy Fermion behavior in such an itinerant magnetic metal.

Messegee, Zachary T. [George Mason University, Fai↗
NASA NTRS1973

Facilitating the exploitation of ERTS imagery using snow enhancement techniques

The author has identified the following significant results. New fracture detail within New England test area has been interpreted from ERTS-1 images. Comparative analysis of snow-free imagery (1096-15065 and 1096-15072) has demonstrated that MSS bands 5 and 7 supply the greatest amount of geological fracture detail. Interpretation of the first snow-covered ERTS-1 images (1132-15074 and 1168-15065) in correlation with ground snow depth data indicates that a heavy blanket of snow (less than 9 inches) accentuates major structural features while a light dusting (greater than 1 inch) accentuates more subtle topographic expressions. Snow cover was found to accentuate drainage patterns which are indicative of lithological and/or structural variations. Snow cover provided added enhancement for viewing and detecting topographically expressed fractures and faults. A recent field investigation was conducted within the New England test area to field check lineaments observed from analysis of ERTS-1 imagery, collect snow depth readings, and obtain structural joint readings at key locations in the test area.

Wobber, F. J.↗
NASA NTRS1973

Oblique structure of Jupiter's bow shock.

Description of the Pioneer 10 flyby trajectory to the nominal bow shock of Jupiter. The analogy between the earth's and Jupiter's bow shocks is extended to include some structural features associated with oblique plasma shocks. A question of special interest to be answered by Pioneer 10 is to what extent results regarding the earth's bow shock structure can be extrapolated, qualitatively and quantitatively, to Jupiter's interaction with the solar wind.

Greenstadt, E. W.↗
NASA NTRS1964

The apollo spacecraft.

Structural features of Apollo spacecraft, its subsystems, configurations and functions

LUNAR EXCURSION MODULE /LEM/↗
NASA NTRS2007

A Photographic Atlas of Rock Breakdown Features in Geomorphic Environments

A primary goal of geomorphological enquiry is to make genetic associations between process and form. In rock breakdown studies, the links between process, inheritance and lithology are not well constrained. In particular, there is a need to establish an understanding of feature persistence. That is, to determine the extent to which in situ rock breakdown (e.g., aeolian abrasion or salt weathering) masks signatures of earlier geomorphic transport processes (e.g., fluvial transport or crater ejecta). Equally important is the extent to which breakdown during geomorphic transport masks the imprint of past weathering. The use of rock features in this way raises the important question: Can features on the surface of a rock reliably indicate its geomorphic history? This has not been determined for rock surfaces on Earth or other planets. A first step towards constraining the links between process, inheritance, and morphology is to identify pristine features produced by different process regimes. The purpose of this atlas is to provide a comprehensive image collection of breakdown features commonly observed on boulders in different geomorphic environments. The atlas is intended as a tool for planetary geoscientists and their students to assist in identifying features found on rocks on planetary surfaces. In compiling this atlas, we have attempted to include features that have formed 'recently' and where the potential for modification by another geomorphic process is low. However, we acknowledge that this is, in fact, difficult to achieve when selecting rocks in their natural environment. We group breakdown features according to their formative environment and process. In selecting images for inclusion in the atlas we were mindful to cover a wide range of climatic zones. For example, in the weathering chapter, clast features are shown from locations such as the hyper-arid polar desert of Antarctica and the semi-arid canyons of central Australia. This is important as some features (e.g., alveoli) occur across climate regimes. We have drawn on the published geomorphological literature and our own field experience. We use, where possible, images of extrusive igneous rocks as the data returned from Mars, Venus and the Moon indicates that this is the predominant rock type. One of the purposes of this atlas is to expand the range of surface features that are known to indicate a particular geomorphic environment or process history. The surface features on boulders in some environments such as aeolian and weathering are well understood. In contrast, those in fluvial or ejecta environments are not. Therefore we have presented a comprehensive assemblage of features that are likely to be produced in each of the geomorphic environments. We hope that this atlas will trigger more research on diagnostic features, particularly their morphometry and detailed morphology, their persistence and rates of formation. In this first edition of the atlas we detail the features found on clasts in three geomorphic environments: aeolian, fluvial and weathering. Future editions of the atlas will include chapters on ejecta, micro-impacts, coastal, colluvial, glacial and structural features.

Bourke, Mary C.↗
NASA NTRS2007

Study of Radiographic Linear Indications and Subsequent Microstructural Features in Gas Tungsten Arc Welds of Inconel 718

This study presents examples and considerations for differentiating linear radiographic indications produced by gas tungsten arc welds in a 0.05-in-thick sheet of Inconel 718. A series of welds with different structural features, including the enigma indications and other defect indications such as lack of fusion and penetration, were produced, radiographed, and examined metallographically. The enigma indications were produced by a large columnar grain running along the center of the weld nugget occurring when the weld speed was reduced sufficiently below nominal. Examples of respective indications, including the effect of changing the x-ray source location, are presented as an aid to differentiation. Enigma, nominal, and hot-weld specimens were tensile tested to demonstrate the harmlessness of the enigma indication. Statistical analysis showed that there is no difference between the strengths of these three weld conditions.

Walley, J. L.↗
NASA NTRS1973

Recognition of the geologic framework of porphyry deposits on ERTS-1 imagery

The author has identified the following significant results. Preliminary analysis of a mosaic composing 20 individual ERTS-1 frames that covers most of Nevada and western Utah reveals both new and old structural features. Three separate provinces, the Basin and Range, the southern extension of the Columbia River Plateau volcanics, and the western edge of the Colorado Plateau are easily distinguishable. A west-northwest cross or transverse structural trend, the Las Vegas Shear zone, is present in the region running from the Sierra Nevada to Lake Mead. The Sevier, Hurricane and Grand Wash faults that define the Wasateh-Jerome structural zone, can be traced further on the ERTS-1 imagery than on existing tectonic maps. By use of a stereo viewer on the side-lap coverage of ERTS-1 imagery, it is possible in some instances to determine the direction of sedimentary beds, enabling anticlines and synclines to be mapped. Other geologic features, faults, direction of throw on faults, recent basalt flow contacts with older rhyolitic tuffs, volcanic cones, and subsidences can also be mapped.

Wilson, J. C.↗
NASA NTRS2004

Disordered Zinc in Zn4Sb3 with Phonon-Glass and Electron-Crystal Thermoelectric Properties

By converting waste heat into electricity, thermoelectric generators could be an important part of the solution to today's energy challenges. The compound Zn4Sb3 is one of the most efficient thermoelectric materials known. Its high efficiency results from an extraordinarily low thermal conductivity in conjunction with the electronic structure of a heavily doped semiconductor. Previous structural studies have been unable to explain this unusual combination of properties. Here, we show through a comprehensive structural analysis using single-crystal X-ray and powder-synchrotron-radiation diffraction methods, that both the electronic and thermal properties of Zn4Sb3 can be understood in terms of unique structural features that have been previously overlooked. The identification of Sb3- ions and Sb-2(4-) dimers reveals that Zn4Sb3 is a valence semiconductor with the ideal stoichiometry Zn13Sb10. In addition, the structure contains significant disorder, with zinc atoms distributed over multiple positions. The discovery of glass-like interstitial sites uncovers a highly effective mechanism for reducing thermal conductivity. Thus Zn4Sb3 is in many ways an ideal 'phonon glass, electron crystal' thermoelectric material.

phases↗
DOE OSTI2025

MultiTaskDeltaNet: change detection-based image segmentation for operando ETEM with application to carbon gasification kinetics

Transforming in situ transmission electron microscopy (TEM) imaging into a tool for spatially-resolved operando characterization of solid-state reactions requires automated, high-precision semantic segmentation of dynamically evolving features. However, traditional deep learning methods for semantic segmentation often face limitations due to the scarcity of labeled data, visually ambiguous features of interest, and scenarios involving small objects. To tackle these challenges, we introduce MultiTaskDeltaNet (MTDN), a novel deep learning architecture that creatively reconceptualizes the segmentation task as a change detection problem. By implementing a unique Siamese network with a U-Net backbone and using paired images to capture feature changes, MTDN effectively leverages minimal data to produce high-quality segmentations. Furthermore, MTDN utilizes a multi-task learning strategy to exploit correlations between physical features of interest. In an evaluation using data from in situ environmental TEM (ETEM) videos of filamentous carbon gasification, MTDN demonstrated a significant advantage over conventional segmentation models, particularly in accurately delineating fine structural features. Notably, MTDN achieved a 10.22% performance improvement over conventional segmentation models in predicting small and visually ambiguous physical features. This work bridges key gaps between deep learning and practical TEM image analysis, advancing automated characterization of nanomaterials in complex experimental settings.

08 HYDROGEN↗
NASA NTRS1994

Ultrasonic Inspection With Angular-Power-Spectrum Scanning

Principal advantage of angular-power-spectrum scanning (APSS) is that, unlike x-radiography and prior ultrasonic techniques, it reveals subtle distributions of microstructural features; e.g., variations in densities of micropores or regions in which fibers and matrices are poorly bonded to each other. Potential applications include development and characterization of composite-material components of large structures, such as buildings and bridges; determination of quality and detection of damage in fiberglass hulls, surfboards, ladders, and scaffolds; and development of porous prosthetic skins and complicated "smart" materials. Superposed diffraction patterns give clues to internal structural features of ceramic composites.

Generazio, Edward R.↗
DOE OSTI2024

Exploitation of Pore Structure for Increased CO 2 Selectivity in Type 3 Porous Liquids

CO 2 capture requires materials with high adsorption selectivity and an industrial ease of implementation. To address these needs, a new class of porous materials was recently developed that combines the fluidity of solvents with the porosity of solids. Type 3 porous liquids (PLs) composed of solvents and metal–organic frameworks (MOFs) offer a promising alternative to current liquid carbon capture methods due to the inherent tunability of the nanoporous MOFs. However, the effects of MOF structural features and solvent properties on CO 2 –MOF interactions within PLs are not well understood. Herein experimental and computational data of CO 2 gas adsorption isotherms were used to elucidate both solvent and pore structure influences on ZIF-based PLs. The roles of the pore structure including solvent size exclusion, structural environment, and MOF porosity on PL CO 2 uptake were examined. A comparison of the pore structure and pore aperture was performed using ZIF-8, ZIF-L, and amorphous-ZIF-8. Adsorption experiments here have verified our previously proposed solvent size design principle for ZIF-based PLs (1.8× ZIF pore aperture). Furthermore, the CO 2 adsorption isotherms of the ZIF-based PLs indicated that judicious selection of the pore environment allows for an increase in CO 2 selectivity greater than expected from the individual PL components or their combination. This nonlinear increase in the CO 2 selectivity is an emergent behavior resulting from the complex mixture of components specific to the ZIF-L + 2'-hydroxyacetophenone-based PL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗