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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

The starburst-AGN connection - A sensitive VLBI survey of luminous IRAS galaxies

Results of an 18 cm VLBI survey of 31 luminous, radio-compact IR galaxies are presented. Over half the sample galaxies show high-brightness temperature emission, with T sub b greater than 10 exp 5 K and structure on scales of 5-150 mas. The limits for nondetected sources are similar, consistent with a picture in which most of these galaxies have compact cores at a level of a few percent of the total radio flux density. Characteristics of the extended radio structure, infrared properties, and optical excitation are not good indicators of the detectability of VLBI-scale emission. Structural information and energetic considerations rule out a single supernova interpretation of the compact emission in these galaxies, although we cannot exclude the possibility of several simultaneous extraordinarily luminous radio supernovae within the central few hundred cubic parsec. Our results instead favor the presence of an AGN obscured by starburst-related dust.

Lonsdale, Colin J.↗
NASA NTRS1983

Spectral characteristics of the MST radar returns

The salient features of the spectra of atmospheric returns due to random refractivity fluctuations in the Mesosphere, Stratosphere, Troposphere MST region are reviewed. The nonhomogeneous layered structure of turbulence is often evident as multiple peaks in the spectra. The time evolution of the spectra observed with a fine Doppler resolution provides evidence for thin regions of turbulence associated with gravity waves and shear instabilities. Embedded in these regions are horizontally extended refractivity structures that produce enhanced returns due to specular reflections. It is conceivable that some enhanced returns arise due to anisotropy of small scale refractivity structures. Observed correlations of the strength of the returns with their Doppler spread, wind shears, and winds provide insights into the physical mechanisms that produce turbulence.

Rastogi, P. K.↗
DOE OSTI2022

In Situ Determination of Speciation and Local Structure of NaCl–SrCl 2 and LiF–ZrF 4 Molten Salts

Understanding the local environment of the metal atoms in salt melts is important for modeling the properties of melts and predicting their behavior and thus helping enable the development of technologies such as molten salt reactors and solar-thermal power systems and new approaches to recycling rare-earth metals. Toward that end, we have developed an in situ approach for measuring the coordination of metals in molten salt coupling X-ray absorption spectroscopy (XAS) and Raman spectroscopy. Our approach was demonstrated for two salt mixtures (1.9 and 5 mol % SrCl 2 in NaCl, 0.8 and 5 mol % ZrF 4 in LiF) at up to 1100 °C. Near-edge (X-ray absorption near-edge structure, XANES) and extended X-ray absorption fine structure (EXAFS) spectra were measured. The EXAFS response was modeled using ab initio FEFF calculations. Strontium’s first shell is observed to be coordinated with chlorine (Sr 2+ –Cl – ) and zirconium’s first shell is coordinated by fluorine (Zr 4+ –F – ), both having coordination numbers that decrease with increasing temperature. Multiple zirconium complexes are believed to be present in the melt, which may interfere and distort the EXAFS spectra and result in an anomalously low zirconium first shell coordination number. Finally, the use of boron nitride (BN) powder as a salt diluent for XAFS measurements was found to not interfere with measurements and thus can be used for investigations of such systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Effect of oxidation on the release of multiple metals from industrially polluted sediments and synchrotron-based evidence of Cu–S dynamic association

Disposal operations for industrially polluted sediments are usually accompanied by disturbance and resuspension, which can induce metal remobilization and secondary pollution. Evaluating the risk of metal release under various redox conditions is fundamental for predicting contaminant mobilization and guiding remediation measures. An abandoned oxidation pond, Yanjia Lake, China, was selected as a typical industrially polluted site. Re-suspension experiments were carried out by mixing polluted sediments with lake water under oxic or anoxic conditions, then investigating the effect of oxidation conditions on the release of multiple metals. Metal concentrations and aqueous chemistry in the overlying water were monitored. Synchrotron-based methods, including X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), were used to characterize oxidation states and coordination conditions of metals in sediments. The release of metals, including Cr, Co, Ni, Cu, Zn, Se, Mo, Sn, Cd, and Pb, was enhanced under oxic vs. anoxic conditions. The XANES analysis revealed that elevated Cr and Zn concentrations under oxic conditions likely resulted from the oxidation of Cr(III) and oxidizing dissolution of ZnS, respectively. K-edge Cu XANES, S XANES, and Cu EXAFS analyses reconstructed the Cu–S association, indicating that S-related oxidation promoted Cu release and Cu–O partly replaced Cu–S in the sediment after a 7-day oxic treatment. The release of most metals was promoted under oxic conditions, resulting from the oxidation of sulfides and metals as indicated by aqueous and synchrotron-based evidence. The risk of secondary pollution is greatly enhanced under oxic conditions, which suggests that measures should be taken to minimize the redox disturbance during sediment remediation. This information can guide the management of sediments in Yanjia Lake and other contaminated sites with similar properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Temporal Ni K-Edge X-ray Absorption Spectroscopy Study Reveals the Kinetics of the Ni Redox Behavior of the Iron-Nickel Oxide Bimetallic OER Catalyst

Operando X-ray absorption spectroscopy (XAS) can be utilized to probe the phase and structural changes of FeNiOx and similar transition metal oxide electrocatalysts during electrocatalytic reactions. However, capturing the temporal changes occurring in the operando chemistry of electrocatalysts has been little studied. Here, in this work, we successfully capture the time-resolved changes at the Ni K-edge for both the X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) regions of an aqueous phase synthesized FeNiO x bimetallic nanoparticle electrocatalyst. During a stepped voltage experiment, the temporal change in the Ni K-edge was observed as the applied voltage was stepped from 0.7 to 0.8 V versus the silver/silver chloride reference electrode, and the change observed is associated with the Ni redox transition from the 2+ to 3+/4+ oxidation state. Individual XAS spectra were obtained in 90 s, and a total of 9 scans post voltage step showed a unique transition from a hydroxide to an oxyhydroxide phase. The shift in absorption edge energy position and the changes in spectral shape for individual scans explain the typically observed broadening of the Ni K-edge XANES spectrum during time-averaged operando XAS, and a kinetic analysis revealed a first-order observed rate constant, |k obs |, of 0.00426 s –1 and a half-life (t 1/2 ) of 163 s. Multivariate curve resolution-alternating least squares analysis followed by linear combination fitting analysis for time-averaged versus time-resolved Ni K-edge changes upon voltage step show distinct differences in estimated contributions from Ni 2+ oxide/hydroxide phases. Detailed EXAFS modeling shows the phase transition from hydroxide to oxyhydroxide on top of the unchanged metallic core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Extended solubility and stability in vapor quenched Ni3Al-X intermetallics

A series of fine-grain and amorphous Ni3Al-X alloys, where X is a solute of 1 to 45 at. pct hf, C, or Hf+C in continuously graded compositions, was formed simultaneously into a 0.2 mm-thick disk by high-rate sputter codeposition. The as-deposited Ni3Al-X alloys exhibited a disordered L1(2) structure and extended solid solubility limits beyond which amorphous phases were formed. Heat-treatment of the alloys at 900 C resulted in fine grain size of 0.5 micron to 1.5 microns. Ultra fine dispersoids less than 500 A in size were observed, and they seemed resistant to coarsening.

Wang, Rong↗
DOE OSTI2024

A Carbonyl and Azo-Based Polymer Cathode for Low-Temperature Na-Ion Batteries

Due to flexible structure tunability and abundant structure diversity, redox-active polymers are promising cathode materials for developing affordable and sustainable Na-ion batteries (NIBs). However, polymer cathodes still suffer from low capacity, poor cycle life, and sluggish reaction kinetics. Herein, we designed and synthesized a polymer cathode material bearing carbonyl and azo groups as well as extended conjugation structures in the repeating units. The polymer cathode exhibited exceptional electrochemical performance in NIBs in terms of high capacity, long lifetime, and fast kinetics. When coupled with a low-concentration electrolyte, it shows superior performance at low temperatures down to -50 °C, demonstrating great promise for low-temperature battery applications. Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy (SEM) were employed to study the reaction mechanism, interphase structure, and morphological evolution, confirming reversible redox reactions between azo/carbonyl groups in the polymer and Na + /electrons, a NaF-rich interphase, and high structure stability upon cycling. In conclusion, this work provides an effective approach to developing high-performance polymer cathodes for affordable, sustainable, and low-temperature NIBs.

25 ENERGY STORAGE↗
NASA NTRS2006

Thickness of the Magnetic Crust of Mars from Magneto-Spectral Analysis

Previous analysis of the magnetic spectrum of Mars showed only a crustal source field. The observational spectrum was fairly well fitted by the spectrum expected from random dipolar sources scattered on a spherical shell about 46 plus or minus 10 km below Mars' 3389.5 km mean radius. This de-correlation depth overestimates the typical depth of extended magnetized structures, and so was judged closer to mean source layer thickness than twice its value. To better estimate the thickness of the magnetic crust of Mars, six different magnetic spectra were fitted with the theoretical spectrum expected from a novel, bimodal distribution of magnetic sources. This theoretical spectrum represents both compact and extended, laterally correlated sources, so source shell depth is doubled to obtain layer thickness. The typical magnetic crustal thickness is put at 47.8 plus or minus 8.2 km. The extended sources are enormous, typically 650 km across, and account for over half the magnetic energy at low degrees. How did such vast regions form?

Voorhies, Coerte V.↗
DOE OSTI2026

Simulation to a Newborn Supernova Remnant from a Low-mass Iron Core Star

Supernova remnant observations show a high degree of asymmetry, mixing, and inhomogeneity. These asymmetries are seeded during the early seconds of the explosion and are further enhanced and modified as the shock and ejecta move through the stellar progenitor and into the circumstellar medium. We present simulations of a 9.6 M⊙ zero-metallicity progenitor initialized after shock revival and evolved for several years when the ejecta is in the circumstellar medium. A suite of 1D and 2D simulations examines the effects of neutron-star wind and radioactive decay heating. In 1D, decay heating forms a low-density bubble that suppresses the reverse shock. While in 2D, the heating is localized to metal-rich pockets, inflating them and compressing the surrounding material into dense shells. In 3D, the neutron-star wind and decay heating modify the plume morphology, producing more large-scale structures. The extended plume morphology leads to an asymmetrical shock breakout. After breakout, the leading plumes cannot keep up with the shock front, resulting in deceleration and fragmentation by the reverse shock while retaining the large-scale asymmetry. The projected ejecta morphology and velocities are strongly viewing angle dependent. The relatively uniform metal-rich distribution does not resemble the strongly inhomogeneous ejecta structure of Cas A. The 160-isotope decay network shows that 24.4% of the radioactive heating comes from decay chains other than the canonical 56Ni chain. The low explosion energy, low 56Ni yield, and Ni/Fe ratio greater than unity suggest an observational signature similar to an electron capture supernova.

Neopane, Sudarshan [University of Tennessee (UT)]↗
DOE OSTI2021

Crystal structures of inhibitor complexes of M‐PMV protease with visible flap loops

Abstract Mason‐Pfizer monkey virus protease (PR) was crystallized in complex with two pepstatin‐based inhibitors in P 1 space group. In both crystal structures, the extended flap loops that lock the inhibitor/substrate over the active site, are visible in the electron density either completely or with only small gaps, providing the first observation of the conformation of the flap loops in dimeric complex form of this retropepsin. The H‐bond network in the active site (with D26N mutation) differs from that reported for the P 2 1 crystal structures and is similar to a rarely occurring system in HIV‐1 PR.

Wosicki, Stanislaw↗
DOE OSTI2020

Unravelling the mechanism of pressure induced polyamorphic transition in an inorganic molecular glass

The atomic structure of a germanium doped phosphorous selenide glass of composition Ge 2.8 P 57.7 Se 39.5 is determined as a function of pressure from ambient to 24 GPa using Monte-Carlo simulations constrained by high energy x-ray scattering data. The ambient pressure structure consists primarily of P 4 Se 3 molecules and planar edge shared phosphorus rings, reminiscent of those found in red phosphorous as well as a small fraction of locally clustered corner-sharing GeSe 4 tetrahedra. This low-density amorphous phase transforms into a high-density amorphous phase at ~6.3 GPa. The high-pressure phase is characterized by an extended network structure. The polyamorphic transformation between these two phases involves opening of the P 3 ring at the base of the P 4 Se 3 molecules and subsequent reaction with red phosphorus type moieties to produce a cross linked structure. The compression mechanism of the low-density phase involves increased molecular packing, whereas that of the high pressure phase involves an increase in the nearest-neighbor coordination number while the bond angle distributions broaden and shift to smaller angles. The entropy and volume changes associated with this polyamorphic transformation are positive and negative, respectively, and consequently the corresponding Clapeyron slope for this transition would be negative. This result has far reaching implications in our current understanding of the thermodynamics of polyamorphic transitions in glasses and glass-forming liquids.

42 ENGINEERING↗
DOE OSTI2022

A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures

A challenge of atomistic machine-learning (ML) methods is ensuring that the training data are suitable for the system being simulated, which is particularly challenging for systems with large numbers of atoms. Most atomistic ML approaches rely on the nearsightedness principle (“all chemistry is local”), using information about the position of an atom’s neighbors to predict a per-atom energy. Here, in this work, we develop a framework that exploits the nearsighted nature of ML models to systematically produce an appropriate training set for large structures. We use a per-atom uncertainty estimate to identify the most uncertain atoms and extract chunks centered around these atoms. It is crucial that these small chunks are both large enough to satisfy the ML’s nearsighted principle (that is, filling the cutoff radius) and are large enough to be converged with respect to the electronic structure calculation. We present data indicating when the electronic structure calculations are converged with respect to the structure size, which fundamentally limits the accuracy of any nearsighted ML calculator. These new atomic chunks are calculated in electronic structures, and crucially, only a single force—that of the central atom—is added to the growing training set, preventing the noisy and irrelevant information from the piece’s boundary from interfering with ML training. The resulting ML potentials are robust, despite requiring single-point calculations on only small reference structures and never seeing large training structures. We demonstrated our approach via structure optimization of a 260-atom structure and extended the approach to clusters with up to 1415 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Surface structure of an invariant manifold of a Halo Orbit (extended abstract)

We extract the surface structure of the unstable invariant manifold tube projected into position space, of a halo orbit near L2. We do this by using transversal planes to intersect trajectories that approximate the tube. From these intersection points we construct spline-interpolated cross section curves which give a good idea of the structure of the tube. For example, we show that, for the value of (mu) we use, the tube pinches, develops a self-intersection, develops loop-inside-tube structure, pinches some more, and so on. We also construct surfaces made of quadrilaterals and triangles from these cross-sections. The transversal planes are obtained by taking planes orthogonal to a curve that follows the general shape of the tube. One such curve we use, is the unstable invariant manifold of the equilibrium point L2 itself. In another example, we take a circle that follows the tube, as the curve for finding planes transversal to the tube. Our method is complementary to the method of taking cross-sections of constant time (the isochronous method), as used by some other researchers. The isochronous method is good at revealing the temporal structure of trajectories on a tube. However, due to the unequal speeds of different trajectories, it is harder to use for long length surface extraction. In contrast, using our method, we show cross-sections of the tube through an angular extent of nearly (pi) during which the tube becomes extremely convoluted. We also show that tubes of different energies, that start out in certain ordering, do not obey the ordering after a while. Our work is motivated by applications to space mission design.

invariant manifold↗
DOE OSTI2022

Reticular Chemistry for Highly Porous Metal–Organic Frameworks: The Chemistry and Applications

Current global crises related to clean energy and the environment entail the development of materials that are capable of addressing these challenges. Metal–organic frameworks (MOFs), a class of functional materials assembled from metal-containing nodes and organic ligands via coordination bonds, have been successfully developed for various applications, including catalysis, toxic chemical removal, and gas storage and separation, as a result of their highly tailorable nature and precisely engineered pore structures. In particular, the exceptionally high surface areas and porosities of MOFs are two of their most attractive characteristics and place them among the best porous materials for the storage of clean energy gases, such as hydrogen and methane. Reticular chemistry stands out as a prominent approach to the design of MOFs as this strategy allows for the rational top-down design of frameworks guided by topological nets to afford extended framework structures with precise architectural arrangements at the molecular level. Furthermore, bridging the gap between reticular chemistry design strategies and highly porous MOFs can facilitate the development of next-generation high-performance materials through state-of-the-art chemical design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Quasi-stereoscopic imaging of the solar X-ray corona

The first published three-dimensional images of the solar X-ray corona obtained by means of solar rotational parallax, are presented in stereographic form. Image pairs approximately 12 hours apart during times of stable coronal conditions were selected from the digitized images obtained with the Skylab X-ray Spectrographic Telescope. The image resolution limit is approximately 10 arc sec. Many coronal structures not visible in the separate images are clearly observed when the image pairs are viewed stereoscopically. This method gives a preview of the potential resources for solar research and forecasting of solar-geomagnetic interactions that could be provided by stereoscopic observations of the Sun using a small group of spacecraft. The method is also applicable to other X-ray, ultraviolet, or other wavebands in which the corona has extended, transparent structure.

Batchelor, David↗
NASA NTRS2001

Structural Analysis of Composite Flywheels: an Integrated NDE and FEM Approach

A structural assessment by integrating finite-element methods (FEM) and a nondestructive evaluation (NDE) of two flywheel rotor assemblies is presented. Composite rotor A is pancake-like with a solid hub design, and composite rotor B is cylindrical with a hollow hub design. Detailed analyses under combined centrifugal and interference-fit loading are performed. Two- and three-dimensional stress analyses and two-dimensional fracture mechanics analyses are conducted. A comparison of the structural analysis results obtained with those extracted via NDE findings is reported. Contact effects due to press-fit conditions are evaluated. Stress results generated from the finite-element analyses were corroborated with the analytical solution. Cracks due to rotational loading up to 48,000 rpm for rotor A and 34,000 rpm for rotor B were successfully imaged with NDE and predicted with FEM and fracture mechanics analyses. A procedure that extends current structural analysis to a life prediction tool is also defined.

Abdul-Aziz, Ali↗
NASA NTRS2000

An Integrated NDE and FEM Characterization of Composite Rotors

A structural assessment by integrating finite-element methods (FEM) and a nondestructive evaluation (NDE) of two flywheel rotor assemblies is presented. Composite rotor A is pancake like with a solid hub design, and composite rotor B is cylindrical with a hollow hub design. Detailed analyses under combined centrifugal and interference-fit loading are performed. Two- and three-dimensional stress analyses and two-dimensional fracture mechanics analyses are conducted. A comparison of the structural analysis results obtained with those extracted via NDE findings is reported. Contact effects due to press-fit conditions are evaluated. Stress results generated from the finite-element analyses were corroborated with the analytical solution. Cracks due to rotational loading up to 49 000 rpm for rotor A and 34 000 rpm for rotor B were successfully imaged with NDE and predicted with FEM and fracture mechanics analyses. A procedure that extends current structural analysis to a life prediction tool is also defined.

Abdul-Aziz, Ali↗
DOE OSTI2023

Three-dimensional Polymers as Organic Cathodes for Affordable and Sustainable Sodium/Potassium-ion Batteries

Redox-active polymers (RAPs) are promising organic electrode materials for affordable and sustainable batteries due to their flexible chemical structures and negligible solubility in the electrolyte. Developing high-dimensional RAPs with porous structures and crosslinkers can further improve their stability and redox capability by reducing the solubility and enhancing reaction kinetics. Further, this work reports two three-dimensional (3D) RAPs as stable organic cathodes in Na-ion batteries (NIBs) and K-ion batteries (KIBs). Carbonyl functional groups are incorporated into the repeating units of the RAPs by the polycondensation of Tetrakis(4-aminophenyl)methane and two different dianhydrides. The RAPs with interconnected 3D extended conjugation structures undergo multi-electron redox reactions and exhibit high performance in both NIBs and KIBs in terms of long cycle life (up to 8000 cycles) and fast charging capability (up to 2 A g -1 ). The results demonstrate that developing 3D RAPs is an effective strategy to achieve high-performance, affordable, and sustainable NIBs and KIBs.

25 ENERGY STORAGE↗