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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Influence of Atmospheric Slant Path on Geostationary Hyperspectral Infrared Sounder Radiance Simulations

Accurately simulating a geostationary hyperspectral infrared sounder is critical for quantitative applications. Traditional radiation simulations of such instruments often overlook the influence of slant observation geometry by using vertical profile assumption, leading to inadequate simulation accuracy. By using global atmospheric profiles with 1 km spatial resolution, the slant-path effects on brightness temperature simulations are quantified. Experiments indicate that the slant geometry has less impact on longwave brightness temperature simulations and has a substantial impact on middle-wave brightness temperature simulations. It may introduce 0.5 K (or more) uncertainty to brightness temperatures of water vapor absorption channels when the satellite zenith angle is greater than 45°. Considering the slant profile is recommended for quantitative applications of geostationary hyperspectral sounder data, such as sounding retrieval and data assimilation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Predictability of Localized Plasmonic Responses in Nanoparticle Assemblies

Design of nanoscale structures with desired optical properties is a key task for nanophotonics. In this work, the correlative relationship between local nanoparticle geometries and their plasmonic responses is established using encoder-decoder neural networks. In the im2spec network, the relationship between local particle geometries and local spectra is established via encoding the observed geometries to a small number of latent variables and subsequently decoding into plasmonic spectra; in the spec2im network, the relationship is reversed. Surprisingly, these reduced descriptions allow high-veracity predictions of local responses based on geometries for fixed compositions and surface chemical states. Analysis of the latent space distributions and the corresponding decoded and closest (in latent space) encoded images yields insight into the generative mechanisms of plasmonic interactions in the nanoparticle arrays. Ultimately, this approach creates a path toward determining configurations that yield the spectrum closest to the desired one, paving the way for stochastic design of nanoplasmonic structures.

nanoparticle arrays↗
DOE OSTI2024

Importance of viewing angle: Hotspot effect improves the ability of satellites to track terrestrial photosynthesis

The product of near-infrared reflectance of vegetation and photosynthetic active radiation (NIRvP) is a new tool for monitoring gross primary productivity (GPP) dynamics in terrestrial ecosystems, due to the discovered linear correlation between NIRvP and GPP. While remote sensing-based NIRvP is considerably influenced by sensor geometry, such geometry impacts on the NIRvP-GPP relationship remain underexplored. In this study, we calculate NIRvP using observations from the Deep Space Climate Observatory (DSCOVR) that provide unique hotspot observation geometry in which the sensor viewing angle coincides with the sun direction. We evaluated the linear correlation between NIRvP and GPP in both the common nadir direction and the special hotspot direction. The results indicate that NIRvP in the hotspot direction significantly outperforms that in the nadir direction for tracking GPP variations across different ecosystems from diurnal to daily scales. This conclusion is further supported by data from the MODerate resolution Imaging Spectroradiometer (MODIS) and simulations using the Soil Canopy Observation Photosynthesis Energy (SCOPE) model. Finally, our research highlights the value of using the unconventional hotspot-based sun-tracking satellite observations for a more accurate characterization of GPP dynamics in terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Superlattice reflection signatures of the insulator–metal transition in V 3 O 5 thin films

Nanoelectronic systems that are inspired by the brain are increasingly looking to insulator–metal transition (IMT) materials as they can mimic the response characteristics of neurons to temperature changes so that these can be used in robotic and computational applications. V 3 O 5 has an insulator–metal transition at ∼430 or ∼80 K higher than VO 2 and provides a unique high-temperature opportunity for these types of applications. Here, in this work, we track the structural evolution of V 3 O 5 thin films across the IMT through conventional selected-area electron diffraction (SAED) and four-dimensional scanning TEM (4D-STEM), correlated with temperature-dependent resistance measurements. SAED patterns show reversible evidence of superlattice reflections associated with the IMT—present below T IMT and absent above it—consistent with the accompanying drop in resistance. At room temperature, nanobeam electron diffraction patterns further reveal three local configurations: (i) type I regions with clean patterns lacking superlattice reflections and spot splitting; (ii) type II regions exhibiting rows of superlattice reflections and split spots indicative of crystallographic variants; and (iii) type III regions with negligible superlattice reflections but larger spot splitting suggestive of overlapping domains of insulating and conducting phases likely driven by local lattice distortions. Upon heating, the superlattice reflections disappear between 413 and 453 K, concurrent with the resistance drop at T IMT , consistent with the emergence of a conducting phase. The overall diffraction geometry remains essentially unchanged up to 573 K, implying that relative domain orientations persist through the transition. These observations reveal nanoscale structural heterogeneity in V 3 O 5 thin films across the IMT and inform operation in regimes where mixed-phase textures are expected. A plausible indexing framework rationalizing the observed geometries is presented in the Discussion section, alongside its limitations and alternative interpretations.

25 ENERGY STORAGE↗
DOE OSTI2023

Chiral Spectroscopy of Nanostructures

Chirality is ubiquitous in the universe and in living creatures over detectable length scales from the subatomic to the galactic, as exemplified in the two extremes by subatomic particles (neutrinos) and spiral galaxies. Between them are living creatures that display multiple levels of chirality emerging from hierarchically assembled asymmetric building blocks. Not too far from the bottom of this pyramid are the foundational building blocks with chiral atomic centers on sp 3 carbon atoms exemplified by L-amino acids and D-sugars that are self-assembled into higher-order structures with increasing dimensions forming highly complex, amazingly functional, and energy-efficient living systems. The organization and materials employed in their construction inspired scientists to replicate complex living systems via the self-assembly of chiral components. Multiple studies pointed to unexpected and unique electromagnetic properties of chiral structures with nanoscale and microscale dimensions, including giant circular dichroism and collective circularly polarized scattering that their constituent units did not possess. To address the wide variety of chiral geometries observed in continuous materials, singular particles, and their complex systems, multiple analytic techniques are needed. Simultaneously, their spectroscopic properties create a pathway to multiple applications. For example, mirror-asymmetric vibrations at chiral centers formed by sp 3 carbon atoms lead to optical activity for the infrared (IR) wavelength regions. At the same time, understanding the optical activity in, for example, the IR region enables biomedical applications because multiple modalities of biomedical imaging and vibrational optical activity (VOA) of biomolecules are known for IR range. In turn, VOA can be realized in both absorption and emission modalities due to large magnetic transition moments, as vibrational circular dichroism (VCD) or Raman optical activity (ROA) spectroscopy. In addition to the VOA, in the range of longer wavelengths, lattice vibrational mode or phononic behavior occurs in chiral crystals and nanoassemblies, which can be readily detected by terahertz circular dichroism (TCD) spectroscopy. Meanwhile, chiral self-assembly can induce circularly polarized light emission (CPLE) regardless of the existence of chirality in coassembled fluorophores. The CPLE from self-assembled chiral materials is particularly interesting because the CPLE can originate from both circularly polarized luminescence and circularly polarized scattering (CPS). Furthermore, because self-assembled nanostructures often exhibit stronger optical activity than their building blocks owing to dimension and resonance effects, the optical activity of single assembled nanostructures can be investigated by using microscopic technology combined with chiral optics. Here, we describe the state of the art for spectroscopic methods for the comprehensive analysis of chiral nanomaterials at various photon wavelengths, addressed with special attention given to new tools emerging both for materials with self-organized hierarchical chirality and single-particle spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spectral Fidelity of Earth's Terrestrial and Aquatic Ecosystems

The Surface Biology and Geology (SBG) investigation will create global maps of spectral surface reflectance and emissivity at a cadence of 16 days or better, with coverage to address global questions about Earth's geology, cryosphere and ecosystems. The revolutionary potential poses a commensurate challenge: creating contiguous maps free from regional biases induced by atmosphere, observation geometry, or inversion error. This will require an accurate calibration with precise knowledge of each channel's spectral response. In this work, we quantify the impact of spectral calibration on SBG's aquatic and terrestrial ecosystem objectives. We find that contemporary algorithms for ecosystem trait retrieval demand more accurate spectral calibration than historical missions. Errors due to drift or spatial nonuniformity in the wavelength calibration that have previously been considered acceptable can cause systematic errors larger than the instrument noise and of the same order as the variability SBG aims to measure. Moreover, their impact on atmospheric correction can induce climate-dependent systematic errors that thwart comparisons between ecosystems. These results underscore the importance of spectral response accuracy in SBG mission design.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry

The chemistry of the tris-carbene anion phenyltris(3-alkyl-imidazoline-2-yliden-1-yl)borate, [C3 Me ] - ligand, is initiated for f-block metal cations. Neutral, molecular complexes of the form Ln(C3) 2 I are formed for cerium(III), while a separated ion pair [Ln(C3) 2 ]I forms for ytterbium(III). DFT/QTAIM computational analyses of the complexes and related tridentate tris(pyrazolyl)borate (Tp) – supported analogs demonstrates the anticipated strength of the σ donation and confirms greater covalency in the metal–carbon bonds of the [C3 Me ] - complexes in comparison with those in the Tp Me,Me complexes. The DFT calculations demonstrate the crucial role of THF solvent in accurately reproducing the contrasting molecular and ion-pair geometries observed experimentally for the Ce and Yb complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

TriWaSp: a multi-faceted visible spectroscopy diagnostic on the ST40 tokamak

Here, we present a new state-of-the-art Triple Wavelength Spectrometer (TriWaSp), recently deployed on ST40, a high field low aspect ratio spherical tokamak. The TriWaSp has a range of possible applications due to its flexible design; the current configuration focuses on charge exchange recombination spectroscopy from carbon and neon impurities in the ST40 plasma. This paper discusses the detailed setup of the system and presents initial charge exchange ion temperature measurements using a single line of sight, which show good agreement with other ion temperature diagnostics. Building on these commissioning results and forward modelling of the system, a new observation geometry has been implemented for the next experimental campaign which will considerably improve the localisation of ion temperature and velocity profile measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Deep-learning-guided high-resolution subsurface reflectivity imaging with application to ground-penetrating radar data

Subsurface reflectivity imaging is one of the most important geophysical characterization methods for revealing subsurface structures. In many cases, accurate subsurface reflectivity imaging is challenging because of, for example, random or coherent noise in the data and sparse source-receiver observation geometry. Here, we develop a deep-learning-guided iterative imaging method to improve subsurface structure imaging. Specifically, we train a supervised neural network to infer a noise-free, high-resolution image from a noisy, low-resolution image and use this estimated image as guidance to regularize least-squares imaging. We develop a systematic method to generate high-quality synthetic training data (data-label pairs) to train the guidance neural network. The trained neural network can provide high-fidelity predictions even for field-data images that are not in the training data. We validate our new imaging method using one synthetic and two field ground-penetrating radar data examples, and find that our method can produce clean, high-resolution subsurface reflectivity images where existing single-pass and least-squares imaging methods fail due to noise and insufficient data coverage.

58 GEOSCIENCES↗
DOE OSTI2026

Fyn–Saracatinib Complex Structure Reveals an Active State-like Conformation

Fyn is a Src-family tyrosine kinase implicated in synaptic dysfunction and neuroinflammation across multiple neurodegenerative disorders, including Alzheimer’s disease (AD) and Parkinson’s disease (PD). Saracatinib (AZD0530) is a potent Src-family inhibitor that has been explored as a repurposed therapeutic; however, its clinical utility is limited by poor kinase selectivity caused by high sequence conservation within Src-family ATP-binding sites. Here, we combine surface plasmon resonance (SPR) and X-ray crystallography to define saracatinib recognition by the Fyn kinase domain (KD). SPR single-cycle kinetics shows that saracatinib binds the isolated Fyn KD and full-length Fyn with low-nanomolar affinity, whereas dasatinib binds with subnanomolar affinity and markedly slower dissociation. We determined the crystal structure of the Fyn KD-saracatinib complex at 2.22 Å resolution. The kinase adopts an active-like conformation with the DFG motif and αC-helix in the ‘in’ state and a conserved β3 αC Lys-Glu salt bridge. Saracatinib occupies the adenine and ribose pockets, and engages the hinge through direct and water-mediated hydrogen bonding while complementing a hydrophobic back pocket by van der Waals contacts. Comparison with reported saracatinib-bound structures of other kinases suggests that the active-state geometry observed for Fyn creates a pocket not observed in inactive-like complexes, providing a structural handle for designing Fyn-selective inhibitors. Comparison with all saracatinib-bound kinase co-structures currently available in the PDB (ALK2 and PKMYT1) indicates a conserved monodentate hinge binding mode but kinase-dependent αC-helix conformations, providing a structural rationale for designing Fyn-selective analogues.

AZD0530↗
DOE OSTI2025

Oblique diffraction geometry for the observation of several non-coplanar Bragg reflections under identical illumination

A method to determine the strain tensor and local lattice rotation with dark-field X-ray microscopy is presented. Using a set of at least three non-coplanar symmetry-equivalent Bragg reflections, the illuminated volume of the sample can be kept constant for all reflections, facilitating easy registration of the measured lattice variations. This requires an oblique diffraction geometry,i.e.the diffraction plane is neither horizontal nor vertical. We derive a closed analytical expression that allows determination of the strain and lattice rotation from the deviation of experimental observables (e.g.goniometer angles) from their nominal values for an unstrained lattice.

Chemistry↗
DOE OSTI2020

Connecting particle interactions to agglomerate morphology and rheology of boehmite nanocrystal suspensions

Rheology imposes significant challenges on processing of complex suspensions such as nuclear waste slurries at the Hanford and Savannah River sites. Understanding rheology connecting to microstructures and underlying particle interactions in complex slurries is therefore important for both fundamental knowledge and practical applications. Here, we use suspensions of aluminum oxyhydroxide minerals in the form of boehmite as an analog of the radioactive waste slurry to gain physical insights on the correlation between particle interactions, microstructures, and slurry rheology. Specifically, we use a combination of Couette rheometry and small-angle scattering techniques (independently and simultaneously) to understand how the slurry microstructure changes under flow and how these structural changes manifest themselves in the bulk rheology of the suspensions. Our experiments show that the boehmite slurries are thixotropic, with the rheology and structure of the suspensions changing with increasing exposure to flow. In the slurries, particle aggregates begin as loose, system-spanning clusters, but exposure to moderate shear rates causes the aggregates to irreversibly consolidate into denser clusters of finite size. The microstructural changes directly influence the rheological properties of the slurries such as viscosity and viscoelasticity. More importantly, our study shows that solution pH affects the amount of structural rearrangement and the kinetics of the rearrangement process, with an increase in pH leading to faster and more dramatic changes in the bulk rheology. Such dynamic microstructural changes and resultant rheology are understood via correlations between particle interactions and strength of particle network, coupled with surface chemistry and anisotropic nature of particle interactions. Nearly identical structural changes are also observed in Poiseuille flow geometries, implying that the observed changes are relevant in the pipe flow conditions present during waste processing.

Weston, Javen S.↗
DOE OSTI2025

Controlling Ligand Excimer Formation with Dipole Changes in Emissive Rare-Earth/Phosphonic Acid Complexes

The interactions between substituted arylvinyl phosphonic acid (AVPA) ligands within a Eu-AVPA complex are shown to influence the outcomes of excited state evolution after photoexcitation. Compared with unfunctionalized AVPAs, pairs of ligands functionalized with CF 3 in the para position preassociate in the ground state of complexes with Eu 3+ according to calculated geometry optimizations. The CF 3 -substituted AVPA complexes show evidence of red-shifted optical absorption and undergo more efficient excimer formation, as revealed by transient absorption spectroscopy. We rationalize this behavior through simulations of excited-state geometry optimizations that reveal evolution toward interligand phenyl-phenyl planarity for specific excited states. Emission from complexed Eu 3+ after energy transfer from the ligand is found to be weaker with CF 3 substitution, which we hypothesize is due to intracomplex, interligand aggregates with excimer-promoting geometries. These observations point to the need to consider ground-state geometries as well as dynamic excited-state processes to understand the flow of energy in rare earth coordination complexes.

09 BIOMASS FUELS↗
DOE OSTI2025

Ferroaxial phonons in chiral and polar Ni⁢Co 2 ⁢Te⁢O 6

Perfect circular dichroism has been observed in Raman scattering by optical phonons in single chiral domain NiCo 2 TeO 6 crystals. The selection rules for optical phonons are determined by the combination of the chiral structure C and electric polarization P along the c axis. These two symmetry operations are equivalent to the ferroaxial order (C·P) = A, so the observed optical phonons are referred to as ferroaxial. For a given Raman scattering geometry, the observed effect may also be described as a perfect nonreciprocal propagation of the ferroaxial optical phonons, whose preferable q-vector direction is determined by the sign of A. Here, the combination of Raman scattering and polarization plane rotation of the transmitted white light allows for identification of the direction of electric polarization P in monodomain chiral crystals. In addition to the ferroaxial selection rules for optical phonons, a weaker ferroaxial dichroism was observed for the magnon peak at 18 cm −1 .

Altermagnets↗
DOE OSTI2022

Tunable Geometries in Sparse Clifford Circuits

We investigate the emergence of different effective geometries in stochastic Clifford circuits with sparse coupling. By changing the probability distribution for choosing two-site gates as a function of distance, we generate sparse interactions that either decay or grow with distance as a function of a single tunable parameter. Tuning this parameter reveals three distinct regimes of geometry for the spreading of correlations and growth of entanglement in the system. We observe linear geometry for short-range interactions, treelike geometry on a sparse coupling graph for long-range interactions, and an intermediate fast scrambling regime at the crossover point between the linear and treelike geometries. This transition in geometry is revealed in calculations of the subsystem entanglement entropy and tripartite mutual information. We also study emergent lightcones that govern these effective geometries by teleporting a single qubit of information from an input qubit to an output qubit. These tools help to analyze distinct geometries arising in dynamics and correlation spreading in quantum many-body systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Direct observation of magnetic ordering induced via systematic lattice disorder in artificial rhombus spin ices

It is critical to understand the effect of lattice geometry on the order parameter of a condensed matter system, as it controls phase transitions in such systems. Artificial spin ices (ASIs) are two-dimensional lattices of Ising-like nanomagnets that provide an opportunity to explore such phenomena by lithographically controlling the lattice geometry to observe its influence on magnetic ordering and frustration effects. Here we report a systematic approach to studying the effects of disorder in rhombus ASIs generated from combinations of five vertex motifs. We investigate four geometries characterized by a geometric order parameter, with symmetries ranging from periodic to quasiperiodic to random. Lorentz transmission electron microscopy data indicates magnetic domain behavior depends on chains of strongly-coupled islands in the periodic and sixfold-twinned lattices, while the behavior of the disordered lattice is dominated by vertex motifs with large configurational degeneracy. Utilizing micromagnetic simulations, a quantitative analysis of the lattice energetics showed that the experimental rotationally-demagnetized state of the disordered ASI was closer in energy to the idealized ground state compared to other periodic and twinned ASIs. Finally, our work provides a unique pathway for using degeneracy, magnetic frustration, and order to control the magnetization behavior of designer disordered systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Conformational dynamicity in a copper( ii ) coordination complex

The geometries of copper coordination complexes are intricately related to their electron transfer capabilities, but the role of dynamics in these processes are not fully understood. We have previously reported CuCl(dpa OMe ), a complex exhibiting conformational fluxionality in its Cu I state and rigidity upon oxidation to Cu II . Here, we report the synthesis and characterization of [CuCl(dpa SMe )] +/0 , a complex exhibiting relative rigidity in its CuI state and structural dynamics upon oxidation to Cu II . The dynamics of [CuCl(dpa SMe )] + were characterized via X-ray diffraction, cyclic voltammetry, and EPR spectroscopy, where temperature-dependent interconversion between trigonal bipyramidal and square pyramidal geometries is observed. Coupling these solid and solution-state characterization data enabled assignment of the coordination geometries involved. As a result, factors impacting these dynamics and their potential implications for electron transfer are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Very high cycle fatigue characteristics of laser beam powder bed fused AlSi10Mg: A systematic evaluation of part geometry

This study explores the influence of geometry and part size on defect distribution, melt pool size, and mechanical characteristics in laser beam powder bed fused (LB-PBF) AlSi10Mg. Five distinct geometries—hourglass, small rod, small block, large block, and large rod—were fabricated under identical process parameters. Fully reversed ultrasonic fatigue testing, operating at a frequency of 20 kHz, was conducted to assess the very high cycle fatigue properties. The findings indicated that part geometry had a major impact on the fatigue properties of the material in the very high cycle fatigue regime. Specimens machined from large rods and large blocks had the lowest porosity and highest fatigue resistance. Microstructural analysis indicated that hourglass, small rod, and small block specimens had shallower melt pools and overlap depths compared to other geometries. This observation suggests a higher cooling rate in specimens with smaller cross-sectional areas, leading to the increased presence of entrapped gas pores and a lack of fusion defects. Understanding the relationship between part geometry and fatigue properties in LB-PBF components offers insights for optimizing design and manufacturing processes in additive manufacturing applications.

AlSi10Mg↗