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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Frustration-driven magnetic correlations in the spin-$\frac{5}{2}$ triangular lattice antiferromagnet RbFe⁢(HPO 3 ) 2

Here, a detailed study of the structural and magnetic properties of a spin-5/2 triangular lattice antiferromagnet RbFe⁢(HPO 3 ) 2 is presented using x-ray diffraction, magnetization, heat capacity, and 31 P nuclear magnetic resonance (NMR) experiments on a polycrystalline sample. The crystal structure features an equilateral triangular lattice of Fe 3+ ions. The thermodynamic measurements reveal the onset of a magnetic long-range order at 𝑇 N⁢1 ≃7.8K in zero field, followed by another low-temperature field-induced ordering at 𝑇 N⁢2 in higher fields. The transition at 𝑇 N⁢1 is further confirmed from the NMR spin lattice relaxation measurements. The value of the frustration ratio (𝑓≃7) implies moderate spin frustration in the compound. The 31 P NMR spectra exhibit two distinct spectral lines corresponding to two inequivalent phosphorus sites (P1 and P2), consistent with the crystal structure. The P1 site is strongly coupled with an isotropic hyperfine coupling of 𝐴$^{iso}_{hf}$ = 0.55⁢(2)⁢ T/𝜇 B while the P2 site is weakly coupled with 𝐴$^{iso}_{hf}$ = 0.25⁢(3)⁢ T/𝜇 B with the Fe 3+ ions. The magnetic susceptibility and NMR shift data are described well assuming a spin-5/2 isotropic triangular lattice antiferromagnetic model with an average exchange coupling of 𝐽/𝑘 B = 2.8⁢(2)⁢K. Below 𝑇 N⁢1 , the spectra evolve into a nearly rectangular powder pattern, indicating a commensurate antiferromagnetic type order. The 31 P spin-lattice relaxation rate well below 𝑇N⁢1 follows a 𝑇 3 temperature dependence, implying a two-magnon Raman scattering mechanism in the ordered state. Three well-defined phase regimes are clearly ascertained in the 𝐻−𝑇 phase diagram, reflecting a weak magnetic anisotropy in the compound.

Nagpal, V. [Indian Institute of Science Education ↗
DOE OSTI2025

Structural and Mechanistic Advances in the Chemistry of Methyl-Coenzyme M Reductase (MCR)

Methane represents 34% of U.S. energy consumption and is a major greenhouse gas related to the global carbon cycle and energy production. However, current industrial practices significantly increase atmospheric methane levels, necessitating a deeper understanding of its biosynthesis and oxidation. Methyl-coenzyme M reductase (MCR) is central to biological methane metabolism, catalyzing the final step of methanogenesis and the first step in anaerobic methane oxidation. It is also a key target for strategies to capture and transform methane into value-added chemicals.The active site of MCR is a buried Ni-based cofactor only accessible by the substrates via a 50 Å long tunnel. Although the Ni(I) state is required to initiate catalysis, capturing this state remains a challenge for the current structural techniques. Recent advances in structural biology using X-ray Free-Electron Laser serial crystallography have provided insights into MCR's inactive Ni(II) state at room temperature and show promise for capturing its active Ni(I) form.Our team has established several critical aspects of the MCR mechanism using a combination of experimental and computational studies. MCR uses CH 3 -SCoM and CoBSH as substrates, producing methane and a disulfide product CoMSSCoB. Kinetic analysis showed that productive substrate binding requires CH 3 -SCoM to bind first, inducing conformational changes that optimize the active site for subsequent CoBSH binding. Following substrate binding, four proposed methane production/oxidation mechanisms were examined, establishing whether the reaction proceeds through an organometallic methyl-nickel(III), methyl anion ion, or methyl radical intermediate. Experimental measurements using CoBSH analogs successfully slowed the reaction, allowing for mechanistic insight that demonstrated the methyl radical pathway, where the initial interactions involve homolytic cleavage of the methyl-sulfur bond, generating a methyl radical that quickly abstracts the thiol hydrogen atom of CoBSH to form methane. Computational studies further confirmed that, compared to other mechanisms, the methyl radical mechanism is thermodynamically more favorable and accessible under physiological conditions.Spectroscopic and computational studies challenged the conventional understanding of substrate binding in MCR by proposing an alternative positioning of CH 3 -SCoM and CoMSSCoB in the active site pocket. The research suggested that CH 3 -SCoM (substrate) and CoMSSCoB (product) bind via their sulfonate groups to the Ni(I) center of cofactor F 430 . This binding allows for the reaction without substrate reorganization in the pocket but would require a long-range electron transfer. Altogether, the work summarized in this review reflects our current understanding of the enzyme's catalytic mechanism and structural dynamics. This is essential for developing efficient methane conversion technologies that could mitigate its environmental impact while harnessing energy-storage properties.

03 NATURAL GAS↗
DOE OSTI2025

Revealing mechanisms of processing defect mitigation in laser powder bed fusion via shaped beams using high-speed X-ray imaging

The laser powder bed fusion (LPBF) process utilizing a focused Gaussian-shaped beam faces challenges, including pore formation, melt pool fluctuation and liquid spattering. While beam shaping technology has been explored as a potential approach for defect mitigation, the beam-matter interaction dynamics during melting with shaped beams remain unclear. Here, we report the direct observation of ring-shaped beam-matter interaction dynamics, including pore formation, melt pool fluctuation and liquid spattering, and unveil defect mitigation mechanisms in ring-shaped beam laser powder bed fusion process. Here, we find that, by spatially manipulating incident laser rays, the ring-shaped beam controls keyhole morphology, thereby managing the distribution of the reflected rays. This manipulation can effectively eliminate the formation of an unstable cavity at the keyhole tip, stabilizing the keyhole and mitigating keyhole pores. This enhanced keyhole stability effectively reduces the melt pool fluctuation, the formation of liquid breakup induced spatters and liquid droplet colliding induced large spatters in the laser powder bed fusion process. Additionally, the high-energy forefront of the ring-shaped beam effectively melts the powder bed, reducing agglomeration liquid spatter in the laser powder bed fusion process. The discovered defect mitigation mechanisms may guide the design of beam shaping strategies for simultaneously increasing the quality and productivity of metal additive manufacturing.

Beam shaping↗
DOE OSTI2025

Development of fiber orientation in injection molding: Comparison of glass fiber, carbon fiber and their hybrid composites

Fiber orientation distribution (FOD) in injection-molded panels with respect to distance from the gate was analyzed using X-ray computed tomography (X-CT) for glass fiber (GF), carbon fiber (CF), and hybrid CF/GF (CGF) reinforced nylon 66. To understand the reason behind the FOD with different fiber types, computational fluid dynamics (CFD) and rheology were performed. Samples were extracted at three locations: near the gate, center, and opposite end. Thickness of the layers of typical skin-shell-core type FOD varied with fiber type and location. GF achieved flow direction alignment (in shell) earlier than viscous CF and CGF near the gate, whereas CF showed the highest flow-direction alignment at the center due to shear induced orientation. At the opposite end, GF experienced more backflow than others indicating faster mold filling owing to its lower viscosity. Hybrid CGF exhibited GF-dominated center and CF-dominated end region. The numerical model used to obtain FOD and rheological predictions for the CF and GF composites served to corroborate the trends observed in the experimental trials. The FOD responses across fiber types and location were reflected in their longitudinal and transverse properties. Only GF showed higher longitudinal modulus over transverse modulus near the gate attributed to rapid alignment, whereas CF and CGF exhibited opposite trend. However, fountain flow enhanced the longitudinal modulus over transverse modulus with the distance for all, particularly for CF. This study offers insights into mold filling behavior of different fibers which are critical in optimizing injection molding conditions for tailored final properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optical and Plasmonic Properties of High-Electron-Density Epitaxial and Oxidative Controlled Titanium Nitride Thin Films

The present paper reports on the fabrication, detailed structural characterizations, and theoretical modeling of titanium nitride (TiN) and its isostructural oxide derivative, titanium oxynitride (TiNO) thin films that have excellent plasmonic properties and that also have the potential to overcome the limitation of noble metal and refractory metals. The TiNO films deposited at 700 °C in high vacuum conditions have the highest reflectance (R = ~ 95%), largest negative dielectric constant (ε 1 = –161), and maximal plasmonic figure of merit (FoM = –ε 1 /ε 2 ) of 1.2, followed by the 600 °C samples deposited in a vacuum (R = ~ 85%, ε 1 = –145, FoM = 0.8) and 700 °C–5 mTorr sample (R = ~ 82%, ε 1 = –8, FoM = 0.3). To corroborate our experimental observations, we calculated the phonon dispersions and Raman active modes of TiNO by using the virtual crystal approximation. From the experimental and theoretical studies, a multilayer optical model has been proposed for the TiN/TiNO epitaxial thin films for obtaining individual complex dielectric functions from which many other optical parameters can be calculated. The advantages of oxide derivatives of TiN are the continuation of similar free electron density as in TiN and the acquisition of additional features such as oxygen-dependent semiconductivity with a tunable bandgap.

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

Variable Bragg x-ray beam splitters

Beam splitters are utilized in a variety of advanced x-ray instruments and are essential for extending quantum optics techniques to x rays. A new fabrication method has produced thinned Bragg diffracting silicon devices with variable reflectivity and transmission coefficients and negligible absorption losses. Diffraction measurements confirm that silicon continues to exhibit perfect crystal diffraction even for thicknesses below two microns. Devices are machined from standard wafers, with the thinned regions contained within the robust frame of an unperturbed crystal for ease of handling.

Powers, L. T. (ORCID:000900047481248X)↗
DOE OSTI2025

Real-time data processing for serial crystallography experiments

We report the use of streaming data interfaces to perform fully online data processing for serial crystallography experiments, without storing intermediate data on disk. The system produces Bragg reflection intensity measurements suitable for scaling and merging, with a latency of less than 1 s per frame. Our system uses the CrystFEL software in combination with the ASAP::O data framework. In a series of user experiments at PETRA III, frames from a 16 megapixel Dectris EIGER2 X detector were searched for peaks, indexed and integrated at the maximum full-frame readout speed of 133 frames per second. The computational resources required depend on various factors, most significantly the fraction of non-blank frames ('hits'). The average single-thread processing time per frame was 242 ms for blank frames and 455 ms for hits, meaning that a single 96-core computing node was sufficient to keep up with the data, with ample headroom for unexpected throughput reductions. Further significant improvements are expected, for example by binning pixel intensities together to reduce the pixel count. We discuss the implications of real-time data processing on the `data deluge' problem from recent and future photon-science experiments, in particular on calibration requirements, computing access patterns and the need for the preservation of raw data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Design and Production for Maximum Structural Efficiency With Respect to Fiber Orientation With Increased Understanding of Hybrid Fiber Flow Behavior

Discontinuous fiber-reinforced thermoplastic composites have gained considerable attention in automotive, aerospace, and other industries, due to their high-rate of production combined with their ability to attain complex and intricate shapes. Among other high-rate thermoplastic manufacturing processes, injection-molding is one of the most common manufacturing methods due to fast production and high surface finishing of complex geometries. Fiber orientation in discontinuous fiber composites plays a pivotal role in determining the mechanical, electrical, and thermomechanical properties, underscoring the necessity to comprehend fiber orientation in injection molded parts. Among different fiber types, glass and carbon fibers are most common in the composite industries. The recent trend of hybrid composites comprising both glass fiber (GF) and carbon fiber (CF) is also gaining importance in the automotive industry. Hybrid fiber options allow designers to optimize the balance between glass and carbon fibers by leveraging the high durability and low cost of GF while the strength and lightweight properties of CF. Consequently, comparing the fiber oriented distribution (FOD) of injection molded composites containing GF, CF, and a hybrid of GF/CF is critical to investigating the local mechanical properties of intricate structures for high-end applications. In Phase I of this project, FOD in injection-molded panels with respect to distance from the gate was analyzed using X-ray computed tomography (X-CT) for GF, CF, and hybrid CF/GF (CGF) reinforced nylon 66. To understand the reason behind the FOD with different fiber types, computational fluid dynamics (CFD) and rheology were performed. Samples were extracted at three locations: near the gate, center, and opposite end. Thickness of the layers of typical skin-shell-core type FOD varies with fiber type and location. GF achieved flow direction alignment (in shell) earlier than viscous CF and CGF near the gate, whereas CF showed the highest flow-direction alignment at the center due to shear induced orientation. At the opposite end, GF experienced more backflow than others indicating faster mold filling owing to its lower viscosity. Hybrid CGF exhibited GF-dominated center and CF-dominated end region. The numerical model used to obtain FOD and rheological predictions for the CF and GF composites served to corroborate the trends observed in the experimental trials. The FOD responses across fiber types and location were reflected in their longitudinal and transverse properties. Only GF showed higher longitudinal modulus over transverse modulus near the gate attributed to rapid alignment, whereas CF and CGF exhibited opposite trend. However, fountain flow enhanced the longitudinal modulus over transverse modulus with the distance for all, particularly for CF. This study offers insights into mold filling behavior of different fibers which are critical in optimizing injection molding conditions for tailored final properties.

36 MATERIALS SCIENCE↗
NASA NTRS1968

Imaging slitless spectrometer for X-ray astronomy

Imaging slitless spectrometer, a combination of an X ray transmission /or reflection/ grating and image-forming X ray telescope, is capable of obtaining simultaneous spatial and spectral information about celestial X ray sources.

Gursky, H.↗
NASA NTRS1972

Noncontacting device to indicate deflection of turbopump internal rotating parts

Phase 2 (development) which was concluded for the ultrasonic Doppler device and the light-pipe-reflectance device is reported. An ultrasonic Doppler breadboard system was assembled which accurately measured runout in the J-2 LOX pump impeller during operation. The transducer was mounted on the outside of the pump volute using a C-clamp. Vibration was measured by conducting the ultrasonic wave through the volute housing and through the fluid in the volute to the impeller surface. The impeller vibration was also measured accurately using the light-pipe probe mounted in an elastomeric-gland fitting in the pump case. A special epoxy resin developed for cryogenic applications was forced into the end of the fiber-optic probe to retain the fibers. Subsequently, the probe suffered no damage after simultaneous exposure to 2150 psi and 77 F. Preliminary flash X-radiographs were taken of the turbine wheel and the shaft-bearing-seal assembly, using a 2-megavolt X-ray unit. Reasonable resolution and contrast was obtained. A fast-neutron detector was fabricated and sensitivity was measured. The results demonstrated that the technique is feasible for integrated-time measurements requiring, perhaps, 240 revolutions to obtain sufficient exposure at 35,000 rpm. The experimental verification plans are included.

Hamilton, D. B.↗
NASA NTRS1971

A Bragg spectrometer for stellar X-ray astronomy.

Poor energy resolution and the steeply varying continuum spectrum make it impossible to obtain with proportional counters an unambiguous identification of certain emission features of Sco X-1. For this reason a Bragg crystal spectrometer was constructed. The instrument, flown successfully aboard an Aerobee-170 rocket, scanned the spectral range from 2.4 to 2.9 keV. The spectrometer consists of two large reflecting crystals of synthetic graphite. The results obtained during the flight of the instrument clearly indicate that the Bragg method can yield much higher sensitivity to line emission than can proportional counter methods.

Kestenbaum, H.↗
NASA NTRS1974

Three mirror glancing incidence system for X-ray telescope

A telescope suitable for soft X-ray astronomical observations consists of a paraboloid section for receiving rays at a grazing angle and a hyperboloid section which receives reflections from the paraboloid at a grazing angle and directs them to a predetermined point of focus. A second hyperboloid section is centrally located from the other two surfaces and positioned to reflect from its outer surface radiation which was not first reflected by the paraboloid. A shutter is included to assist in calibration.

Hoover, R. B.↗
NASA NTRS1973

Conical focusing crystal spectrometers for cosmic X-ray astronomy

A crystal spectrometer for rocket and satellite experiments is described. Parallel X rays from a stellar object are reflected at constant angle by Bragg crystals arranged around the sector of a cone so that a single wavelength is brought to a focus onto the axis of the cone. The aberrations produced when this array is tilted to change the wavelength are considered. It is shown that these are minimized by moving cone and detector in a nearly theta to two-theta motion and by using a small-angle sector. In a specific design for a satellite instrument using LiF crystal to observe a spectral region including the iron lines at 1.9 A, a spectral resolution of 3 mA over a spectral range of 1.6-2.1 A can be obtained, with the cosmic-ray background rate, and hence the time to detect a weak line decreased by a factor 80 compared to a flat crystal spectrometer. Examples of performance for a low energy rocket experiment are also given.

Woodgate, B. E.↗
NASA NTRS1974

Stellar and solar X-ray polarimetry

Astronomical stellar and solar studies involving X-ray polarimetry are discussed along with the statistical limitations inherent in polarimeter measurements and the design principles of a number of polarimeter types. Attention is given to photoelectric polarimeters, secondary fluorescence X-ray polarimeters, Borrmann-effect polarimeters, circular polarization analyzers, gamma-ray polarimeters, and multilayer reflection polarimeters. Bragg crystal polarimeters are considered, taking into account the theory of the polarimeter operation, aspects of instrument design, and the occurrence of systematic errors. The design and the performance of a rocket and a satellite Thomson-scattering polarimeter are also examined.

Novick, R.↗
NASA NTRS1975

Observations of the Circinus X-1 region

The X-ray telescope on board the OSO-7 satellite has provided observations of the Cir X-1 region for over 110 days between December 1971 and March 1973. Although statistically significant fluctuations in the 7- to 11-keV flux were measured, no periodicities in the range between 5 hours and 100 days were found to an upper limit of about 40 percent amplitude. Intensities in the 7- to 57-keV range show variability by a factor of approximately 25 and changes in the spectral shape reflected by a number spectral index varying from about 1.1 to about 3.0. There is a positive correlation between intensity and spectral shape, with a steeper spectrum at times of peak intensity. Although power-law, exponential, and blackbody spectral shapes are equally good fits to these data alone, examination of all the available data appears to rule out a simple blackbody spectrum, at least at times of maximum intensity.

Baity, W. A.↗
NASA NTRS1975

Mineralogy, petrology, and geochemistry of the lunar samples

The geochemistry of the bulk moon is considered, taking into account the large-scale chemical view of the lunar surface which has been obtained with the aid of three remote sensing experiments utilizing X-ray fluorescence, a gamma-ray spectrometer, and visible and near infrared reflectance measurements. Attention is also given to the regolith, the mare basins, and the lunar highlands and crust.

Warner, J.↗