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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Correlative analysis of structure and chemistry of Li x FePO 4 platelets using 4D-STEM and X-ray ptychography

Lithium iron phosphate (Li x FePO 4 ), a cathode material used in rechargeable Li-ion batteries, phase separates upon de/lithiation under equilibrium. The interfacial structure and chemistry within these cathode materials affects Li-ion transport, and therefore battery performance. Here, correlative imaging of Li x FePO 4 was performed using four-dimensional scanning transmission electron microscopy (4D-STEM), scanning transmission X-ray microscopy (STXM), and X-ray ptychography in order to analyze the local structure and chemistry of the same particle set. Over 50,000 diffraction patterns from 10 particles provided measurements of both structure and chemistry at a nanoscale spatial resolution (16.6–49.5 nm) over wide (several micron) fields-of-view with statistical robustness. Li x FePO 4 particles at varying stages of delithiation were measured to examine the evolution of structure and chemistry as a function of delithiation. In lithiated and delithiated particles, local variations were observed in the degree of lithiation even while local lattice structures remained comparatively constant, and calculation of linear coefficients of chemical expansion suggest pinning of the lattice structures in these populations. Partially delithiated particles displayed broadly core–shell-like structures, however, with highly variable behavior both locally and per individual particle that exhibited distinctive intermediate regions at the interface between phases, and pockets within the lithiated core that correspond to FePO 4 in structure and chemistry. The results provide insight into the Li x FePO 4 system, subtleties in the scope and applicability of Vegard’s law (linear lattice parameter-composition behavior) under local versus global measurements, and demonstrate a powerful new combination of experimental and analytical modalities for bridging the crucial gap between local and statistical characterization.

25 ENERGY STORAGE↗
DOE OSTI2020

Sensors of world’s largest digital camera snap first 3,200-megapixel images at SLAC

Vera C. Rubin Observatory will conduct the 10-year Legacy Survey of Space and Time (LSST), which will collect 60 petabytes of data to address some of the most pressing questions about the structure and evolution of the universe and the objects in it. LSST is designed to address four science areas: Understanding Dark Matter and Dark Energy Hazardous Asteroids and the Remote Solar System The Transient Optical Sky The Formation and Structure of the Milky Way Vera C. Rubin Observatory is a federal project jointly funded by the National Science Foundation and the Department of Energy Office of Science, with early construction funding received from private donations through the LSST Corporation. The NSF-funded LSST (now Rubin Observatory) Project Office for construction was established as an operating center under the management of the Association of Universities for Research in Astronomy (AURA). The DOE-funded effort to build the Rubin Observatory LSST Camera (LSSTCam) is managed by SLAC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Hydrogenation of Covalent Organic Framework Induces Conjugated π Bonds and Electronic Topological Transition to Enhance Hydrogen Evolution Catalysis

Recently, many topological materials have been discovered as promising electrocatalysts in chemical conversion processes and energy storage. However, it remains unclear how the topological electronic states specifically modulate the catalytic reaction. Here, the two-dimensional metal phthalocyanine-based covalent organic framework (MP c -COF) is studied by ab initio thermodynamic calculations to clearly reveal the promotional effect on the electrochemical hydrogen evolution reaction (HER) induced by topological gapless bands (TGBs). We find that the prehydrogenated (and fluorinated) H 4 CdPc-COF(F) shows the best HER performance, with 0.016 V (near zero) overpotential. By tracking changes to the electronic structure and free energy as the prehydrogenation and HER processes occur, we are able to separately attribute the high HER efficiency in part due to the increase of the electron bath by donating electrons to the conjugated π bonds and also to the existence of TGBs. Specifically, the significant catalytic promotion by TGBs is proven to decrease the free energy by 0.218 eV to near zero. When the TGBs are destroyed, e.g., by replacing N with P and opening a band gap, the HER efficiency is reduced. As a result, this study opens avenues for deterministically harnessing topological band features to improve electrocatalysis.

25 ENERGY STORAGE↗
DOE OSTI2020

Structural stability of mechanically alloyed amorphous (FeCoNi) 70 Ti 10 B 20 under high-temperature and high-pressure

Nanostructured (FeCoNi) 70 Ti 10 B 20 (at%) alloy was synthesized by mechanical alloying from elemental powder mixture of Fe, Co, Ni, Ti and B using ball milling. The effect of ball milling time on the evolution of structure and morphology was investigated by X-ray diffraction, scanning and transmission electron microscopy and differential thermal analysis. It was observed that the formation of solid solution of (FeCoNi) 70 Ti 10 B 20 started from the very onset of the milling process. Crystallite size and lattice strains seemed to be leveled off after 20 h of milling with no further major changes. The milling process for longer periods introduced severe plastic deformations causing formation of amorphous phase of (FeCoNi) 70 Ti 10 B 20 . The amorphous alloy composition was confirmed by energy dispersive X-ray spectroscopy analysis that showed an excellent homogeneity of the alloying elements. The phase stability of the mechanically alloyed amorphous sample was further verified by employing high-temperature and high-pressure studies. The alloy samples heat-treated at 700 °C revealed crystallization of the amorphous phase. However, synchrotron-based high-pressure ambient temperature X-ray diffraction studies confirmed that the amorphous phase of the alloy remained stable up to the pressure of 30 GPa. Here, the 50 h milled sample after being annealed at 350 °C showed improvement in the soft magnetic properties of the alloy, which was due to the probable elimination of the residual stress in the amorphous phase of the alloy powders.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The evolution of high-density cores of the BOSS Great Wall superclusters

Context. High-density cores (HDCs) of galaxy superclusters that embed rich clusters and groups of galaxies are the earliest large objects to form in the cosmic web, and the largest objects that may collapse in the present or future. Aims. We aim to study the dynamical state and possible evolution of the HDCs in the BOSS Great Wall (BGW) superclusters at redshift z ≈ 0.5 from the CMASS (constant mass) galaxy sample, based on the Baryon Oscillation Spectroscopic Survey (BOSS) in order to understand the growth and evolution of structures in the Universe. Methods. We analysed the luminosity density distribution in the BGW superclusters to determine the HDCs in them. We derived the density contrast values for the spherical collapse model in a wide range of redshifts and used these values to study the dynamical state and possible evolution of the HDCs of the BGW superclusters. The masses of the HDCs were calculated using stellar masses of galaxies in them. We found the masses and radii of the turnaround and future collapse regions in the HDCs of the BGW superclusters and compared them with those of local superclusters. Results. We determined eight HDCs in the BGW superclusters. The masses of their turnaround regions are in the range of M T ≈ 0.4–3.3 × 10 15 h -1 M ⊙ , and radii are in the range of R T ≈ 3.5–7 h -1 Mpc. The radii of their future collapse regions are in the range of R FC ≈ 4–8 h -1 Mpc. Distances between individual cores in superclusters are much larger: of the order of 25–35 h -1 Mpc. The richness and sizes of the HDCs are comparable with those of the HDCs of the richest superclusters in the local Universe. Conclusions. The BGW superclusters will probably evolve to several poorer superclusters with masses similar to those of the local superclusters. This may weaken the tension with the ΛCDM model, which does not predict a large number of very rich and large superclusters in our local cosmic neighbourhood, and explains why there are no superclusters as elongated as those in the BGW in the local Universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Deciphering the photophysical kinetics, electronic configurations and structural conformations of iridium–cobalt hydrogen evolution photocatalysts

Picosecond optical and X-ray absorption spectroscopies with time-dependent density functional theory revealed the reaction pathways, electronic and structural conformations of Ir–Co hydrogen evolution photocatalysts. The dyad bearing 2-phenylpyridine ancillary ligands produced more photoreduced Co(II) than its 2-phenylisoquinoline analogue. These findings are important for designs of earth-abundant photosensitizers for photocatalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Constraints on the Emission of Gamma-Rays from M31 with HAWC

Cosmic rays, along with stellar radiation and magnetic fields, are known to make up a significant fraction of the energy density of galaxies such as the Milky Way. When cosmic rays interact in the interstellar medium, they produce gamma-ray emission which provides an important indication of how the cosmic rays propagate. Gamma rays from the Andromeda Galaxy (M31), located 785 kpc away, provide a unique opportunity to study cosmic-ray acceleration and diffusion in a galaxy with a structure and evolution very similar to the Milky Way. Using 33 months of data from the High Altitude Water Cherenkov Observatory, we search for TeV gamma rays from the galactic plane of M31. We also investigate past and present evidence of galactic activity in M31 by searching for Fermi Bubble-like structures above and below the galactic nucleus. No significant gamma-ray emission is observed, so we use the null result to compute upper limits on the energy density of cosmic rays $>10$ TeV in M31. In conclusion, the computed upper limits are approximately ten times higher than expected from the extrapolation of the Fermi LAT results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Impact of Seasonal Snow-Cover Change on the Observed and Simulated State of the Atmospheric Boundary Layer in a High-Altitude Mountain Valley

The structure and evolution of the atmospheric boundary layer (ABL) under clear-sky fair weather conditions over mountainous terrain is dominated by the diurnal cycle of the surface energy balance and thus strongly depends on surface snow cover. We use data from three passive ground-based infrared spectrometers deployed in the East River Valley in Colorado's Rocky Mountains to investigate the response of the thermal ABL structure to changes in surface energy balance during the seasonal transition from low to high snow cover. Temperature profiles were retrieved from the infrared radiances using the optimal estimation physical retrieval Tropospheric Remotely Observed Profiling via Optimal Estimation. A nocturnal surface inversion formed in the valley during clear-sky days, which was subsequently mixed out during daytime with the development of a convective boundary layer when snow cover was low. Over high snow cover, a very shallow convective boundary layer formed, above which the inversion persisted through the daytime hours. We compare these observations to NOAA's operational High-Resolution-Rapid-Refresh model and find large warm biases on clear-sky days resulting from the model's inability to form strong nocturnal inversions and to maintain the stable stratification in the valley during daytime when there was snow on the ground. We suggest several factors contributing to the large model errors. These are (a) the inability of the model to represent well-developed thermally driven flows likely due to the too coarse horizontal grid spacing (3 km), (b) too much convective mixing during daytime, and (c) too strong vertical coupling between the valley atmosphere and the free troposphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Search for interacting galaxy clusters from SDSS DR-17 employing optimized friends-of-friends algorithm and multimessenger tracers

ABSTRACT In the theoretical framework of hierarchical structure formation, galaxy clusters evolve through continuous accretion and mergers of substructures. Cosmological simulations have revealed the best picture of the universe as a 3D filamentary network of dark-matter distribution called the cosmic web. Galaxy clusters are found to form at the nodes of this network and are the regions of high merging activity. Such mergers being highly energetic, contain a wealth of information about the dynamical evolution of structures in the Universe. Observational validation of this scenario needs a colossal effort to identify numerous events from all-sky surveys. Therefore, such efforts are sparse in literature and tend to focus on individual systems. In this work, we present an improved search algorithm for identifying interacting galaxy clusters and have successfully produced a comprehensive list of systems from SDSS DR-17. By proposing a set of physically motivated criteria, we classified these interacting clusters into two broad classes, ‘merging’ and ‘pre-merging/postmerging’ systems. Interestingly, as predicted by simulations, we found that most cases show cluster interaction along the prominent cosmic filaments of galaxy distribution (i.e. the proxy for dark matter filaments), with the most violent ones at their nodes. Moreover, we traced the imprint of interactions through multiband signatures, such as diffuse cluster emissions in radio or X-rays. Although we could not find direct evidence of diffuse emission from connecting filaments and ridges; our catalogue of interacting clusters will ease locating such faintest emissions as data from sensitive telescopes such as eROSITA or SKA, becomes accessible.

Oak, Tejas↗
DOE OSTI2020

The Boreal Summer Madden–Julian Oscillation and Moist Convective Morphology over the Maritime Continent

Abstract While the boreal summer Madden–Julian oscillation (MJO) is commonly defined as a planetary-scale disturbance, the convective elements that constitute its cloud dipole exhibit pronounced variability in their morphology. We therefore investigate the relationship between the intraseasonal cloud anomaly of the MJO and the convective elements that populate its interior by simulating a boreal summer MJO event over the Maritime Continent using a cloud-resolving model. A progressive relationship between convective cell morphology and the MJO within the convectively enhanced region of the MJO was identified and characterized as follows: anomalously long-lasting cells in the initial phases, followed by an increased number of cells in the intermediate phases, progressing into more expansive cells in the terminal phases. A progressive relationship does not seem to exist within the convectively suppressed region of the MJO within the simulated domain, however. Within the convectively enhanced region of the MJO, the progressive relationship is partially explained by the evolution of bulk atmospheric characteristics, such as instability and wind shear. Positive midlevel moisture anomalies coincide with anomalously long-lasting convective cells, which is hypothesized to further cascade into an increase in convective cell volume, although variability in the number of convective cells seems to be related to an unidentified variable. This intraseasonal relationship between convective cell morphology and the boreal summer MJO within the Maritime Continent may have broader implications for the large-scale structure and evolution of the MJO, related to both convective moistening and cloud-radiative feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Multiple-platform and multiple-Doppler radar observations of a supercell thunderstorm in South America during RELAMPAGO

On 10 November 2018, during the RELAMPAGO field campaign in Argentina, South America, a thunderstorm with supercell characteristics was observed by an array of mobile observing instruments, including three Doppler on Wheels (DOW) radars. This is believed to be the first such storm ever sampled by multiple Doppler radars in South America, and one of perhaps two such sets of observations in the Southern Hemisphere. The observational strategies employed within the Córdoba Province on 10 November are described, as also is the evolution of the initial deep convective clouds through their organization into a supercell. In contrast to the archetypal supercell, the updraft rotation in this storm was rather short lived (~20 min), as also was the occurrence of damaging hail, causing us to question whether this indeed was indeed a supercell. However, additional data collected within the Córdoba Province provide us with evidence of other storms with this behavior, which appears to be attributable in part to effects of the local terrain. Thus, the structure and evolution of this storm documented during RELAMPAGO may be typical in this region.

Trapp, Robert↗
DOE OSTI2026

Solid state 59 Co NMR study of a Np(VII) compound

Np(VII) compounds with [Co(NH 3 ) 6 ] 3+ cations were synthesized and structurally examined using powder X-ray diffraction. Multiple phases were observed, consisting of octahedral [Co(NH 3 ) 6 ] 3+ cations, discrete tetragonal bipyramidal [NpO 4 (OH) 2 ] 3− anions, and waters of hydration. Electric field gradient tensors at Co sites were measured by solid state 59 Co nuclear magnetic resonance (NMR) spectroscopy and compared with theoretical calculations. The relative contributions of the chemical shift and electric field tensors to the NMR lineshape were determined by recording spectra at field strengths of 7.04 and 11.74 Tesla. Further, the evolution of structure and morphology as a function of sample age and the effects on NMR spectral parameters has also been investigated. These results demonstrate the use of NMR at multiple fields to expand understanding of the stability and electronic structure of high valent neptunium compounds.

heptavalent neptunium↗
DOE OSTI2020

Highly Reversible Sodiation/Desodiation from a Carbon-Sandwiched SnS2 Nanosheet Anode for Sodium Ion Batteries

The further improvement of sodium ion batteries requires the elucidation of the mechanisms pertaining to reversibility, which allows the novel design of the electrode structure. Her; through a hydrogel-embedding method, we are able to confine the growth of few-layer SnS 2 nanosheets between a nitrogen- and sulfur-doped carbon nanotube (NS-CNT) and amorphous carbon. The obtained carbon-sandwiched SnS 2 nanosheets demonstrate excellent sodium storage properties. In operando small-angle X-ray scattering combined with the ex situ X-ray absorption near edge spectra reveal that the redox reactions between SnS 2 /NS-CNT and the sodium ion are highly reversible. Furthermore, on the contrary, the nanostructure evolution is found to be irreversible, in which the SnS 2 nanosheets collapse, followed by the regeneration of SnS 2 nanoparticles. This work provides operando insights into the chemical environment evolution and structure change of SnS 2 -based anodes, elucidating its reversible reaction mechanism, and illustrates the significance of engineered carbon support in ensuring the electrode structure stability.

25 ENERGY STORAGE↗
DOE OSTI2023

X-ray Diffraction of Water in Polyvinylpyrrolidone

PVP is a hydrophilic polymer commonly used as an excipient in pharmaceutical formulations. Here we have performed time-resolved high-energy X-ray scattering experiments on pellets of PVP at different humidity conditions for 1-2 days. A two-phase exponential decay in water sorption is found with a peak in the differential pair distribution function at 2.85 Å, which is attributed to the average (hydrogen bonded) carbonyl oxygen-water oxygen distance. Additional scattering measurements on powders with fixed compositions ranging from 2 to 12.3 wt % H 2 O were modeled with Empirical Potential Structure Refinement (EPSR). Further, the models reveal approximately linear relations between the carbonyl oxygen-water oxygen coordination number (nO C - O W ) and the water oxygen-water oxygen coordination number (nO W - O W ) versus water content in PVP. A stronger preference for water-water hydrogen bonding over carbonyl-water bonding is found. At all the concentrations studied the majority of water molecules were found to be randomly isolated, but a wide distribution of coordination environments of water molecules is found within the PVP polymer strands at the highest concentrations. Overall, the EPSR models indicate a continuous evolution in structure versus water content with nO W - O W =1 occurring at similar to 12 wt % H 2 O, i.e., the composition where, on average, each watermolecule is surrounded by one other water molecule.

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

Micro Rain Radar Pro Data at the Argonne Testbed for Multiscale Observational Science obtained during the CROCUS Urban Integrated Field Laboratory

The Micro Rain Radar Pro (MRR-PRO) is a vertically pointing Ka-band Doppler radar designed to capture the fine-scale structure and evolution of precipitation. By recording the full Doppler spectrum at high temporal and spatial resolution, the MRR-PRO provides insight into both hydrometeor fall velocities and precipitation microphysics. From these spectra, key moments—reflectivity, mean Doppler velocity, spectral width, and rainfall rate—are derived and stored alongside the raw spectral data in CF/Radial 1.4-compliant files. Deployed at the Argonne Testbed for Multiscale Observational Studies (ATMOS) since November 2024, the MRR-PRO delivers vertical profiles at 70 m range resolution extending up to 4.5 km above ground level. These observations enable detailed analyses of precipitation type, intensity, and vertical structure, supporting process-level studies of cloud and precipitation dynamics in diverse weather regimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Microscopic activated dynamics theory of the shear rheology and stress overshoot in ultradense glass-forming fluids and colloidal suspensions

We formulate a particle and force level, activated dynamics-based statistical mechanical theory for the continuous startup nonlinear shear rheology of ultradense glass-forming hard sphere fluids and colloidal suspensions in the context of the elastically collective nonlinear Langevin equation approach and a generalized Maxwell model constitutive equation. Activated structural relaxation is described as a coupled local-nonlocal event involving caging and longer range collective elasticity which controls the characteristic stress relaxation time. Theoretical predictions for the deformation-induced enhancement of mobility, the onset of relaxation acceleration at remarkably low values of stress, strain, or shear rate, apparent power law thinning of the steady-state structural relaxation time and viscosity, a nonvanishing activation barrier in the shear thinning regime, an apparent Herschel–Buckley form of the shear rate dependence of the steady-state shear stress, exponential growth of different measures of a yield or flow stress with packing fraction, and reduced fragility and dynamic heterogeneity under deformation were previously shown to be in good agreement with experiments. The central new question we address here is the defining feature of the transient response—the stress overshoot. In contrast to the steady-state flow regime, understanding the transient response requires an explicit treatment of the coupled nonequilibrium evolution of structure, elastic modulus, and stress relaxation time. We formulate a new quantitative model for this aspect in a physically motivated and computationally tractable manner. Theoretical predictions for the stress overshoot are shown to be in good agreement with experimental observations in the metastable ultradense regime of hard sphere colloidal suspensions as a function of shear rate and packing fraction, and accounting for deformation-assisted activated motion appears to be crucial for both the transient and steady-state responses.

Mechanics↗
DOE OSTI2024

Structural basis for expanded substrate specificities of human long chain acyl-CoA dehydrogenase and related acyl-CoA dehydrogenases

Crystal structures of human long-chain acyl-CoA dehydrogenase (LCAD) and the catalytically inactive Glu291Gln mutant, have been determined. These structures suggest that LCAD harbors functions beyond its historically defined role in mitochondrial β-oxidation of long and medium-chain fatty acids. LCAD is a homotetramer containing one FAD per 43 kDa subunit with Glu291 as the catalytic base. The substrate binding cavity of LCAD reveals key differences which makes it specific for longer and branched chain substrates. The presence of Pro132 near the start of the E helix leads to helix unwinding that, together with adjacent smaller residues, permits binding of bulky substrates such as 3α, 7α, l2α-trihydroxy-5β-cholestan-26-oyl-CoA. This structural element is also utilized by ACAD11, a eucaryotic ACAD of unknown function, as well as bacterial ACADs known to metabolize sterol substrates. Sequence comparison suggests that ACAD10, another ACAD of unknown function, may also share this substrate specificity. These results suggest that LCAD, ACAD10, ACAD11 constitute a distinct class of eucaryotic acyl CoA dehydrogenases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The Role of Interfacial Interactions and Oxygen Vacancies in Tuning Magnetic Anisotropy in LaCrO 3 /LaMnO 3 Heterostructures

The interplay of lattice, electronic, and spin degrees of freedom at epitaxial complex oxide interfaces provides a route to tune their magnetic ground states. Unraveling the competing contributions is critical for tuning their functional properties. The relationship between magnetic ordering and magnetic anisotropy and the lattice symmetry, oxygen content, and film thickness in compressively strained LaMnO 3 (LMO)/LaCrO 3 (LCO) superlattices is investigated. Mn–O–Cr antiferromagnetic superexchange interactions across the heterointerface result in a net ferrimagnetic magnetic structure. Bulk magnetometry measurements reveal isotropic in-plane magnetism for as-grown oxygen-deficient thin samples due to equal fractions of orthorhombic a+a-c-, and a-a+c- twin domains. As the superlattice thickness is increased, in-plane magnetic anisotropy emerges as the fraction of the a+a-c- domain increases. On annealing in oxygen, the suppression of oxygen vacancies results in a contraction of the lattice volume, and an orthorhombic to rhombohedral transition leads to isotropic magnetism independent of the film thickness. The complex interactions are investigated using high-resolution synchrotron diffraction and X-ray absorption spectroscopy. These results highlight the role of the evolution of structural domains with film thickness, interfacial spin interactions, and oxygen-vacancy-induced structural phase transitions in tuning the magnetic properties of complex oxide heterostructures.

36 MATERIALS SCIENCE↗