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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Twisted Diindeno‐Fused Dibenzo[ a , h ]anthracene Derivatives and their Dianions

Abstract We report a facile synthesis of diindeno‐fused dibenzo[a,h]anthracene derivatives ( DIDBA‐2Cl , DIDBA‐2Ph , and DIDBA‐2H) with different degrees of non‐planarity using three substituents (chloro, phenyl, and hydrogen) of various sizes. The planarization of their cores, as evidenced by the decreased end‐to‐end torsional angles, was confirmed by X‐ray crystallography. Their enhanced energy gaps with twisting were investigated by a combination of spectroscopic and electrochemical methods with density functional theory, which showed a transition from singlet open‐shell to closed‐shell configuration. Moreover, their doubly reduced states, DIDBA‐2Ph 2− and DIDBA‐2H 2− , were achieved by chemical reduction. The structures of dianions were identified by X‐ray crystallographic analysis, which elucidated that the electron charging further distorted the backbones. The electronic structure of the dianions was demonstrated by experimental and theoretical approaches, suggesting decreased energy gaps with larger non‐planarity, different from the neutral species.

Gu, Yanwei↗
DOE OSTI2023

Twisted Diindeno‐Fused Dibenzo[ a , h ]anthracene Derivatives and their Dianions

Abstract We report a facile synthesis of diindeno‐fused dibenzo[a,h]anthracene derivatives ( DIDBA‐2Cl , DIDBA‐2Ph , and DIDBA‐2H) with different degrees of non‐planarity using three substituents (chloro, phenyl, and hydrogen) of various sizes. The planarization of their cores, as evidenced by the decreased end‐to‐end torsional angles, was confirmed by X‐ray crystallography. Their enhanced energy gaps with twisting were investigated by a combination of spectroscopic and electrochemical methods with density functional theory, which showed a transition from singlet open‐shell to closed‐shell configuration. Moreover, their doubly reduced states, DIDBA‐2Ph 2− and DIDBA‐2H 2− , were achieved by chemical reduction. The structures of dianions were identified by X‐ray crystallographic analysis, which elucidated that the electron charging further distorted the backbones. The electronic structure of the dianions was demonstrated by experimental and theoretical approaches, suggesting decreased energy gaps with larger non‐planarity, different from the neutral species.

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

Mechanism of structural colors in binary mixtures of nanoparticle-based supraballs

Inspired by structural colors in avian species, various synthetic strategies have been developed to produce noniridescent, saturated colors using nanoparticle assemblies. Nanoparticle mixtures varying in particle chemistry and size have additional emergent properties that affect the color produced. For complex multicomponent systems, understanding the assembled structure and a robust optical modeling tool can empower scientists to identify structure-color relationships and fabricate designer materials with tailored color. Here, we demonstrate how we can reconstruct the assembled structure from small-angle scattering measurements using the computational reverse-engineering analysis for scattering experiments method and use the reconstructed structure in finite-difference time-domain calculations to predict color. We successfully, quantitatively predict experimentally observed color in mixtures containing strongly absorbing nanoparticles and demonstrate the influence of a single layer of segregated nanoparticles on color produced. The versatile computational approach that we present is useful for engineering synthetic materials with desired colors without laborious trial-and-error experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dangling bonds, the charge neutrality level, and band alignment in semiconductors

We present a systematic study of the electronic properties of dangling bonds (DBs) in a variety of semiconductors and examine the relationship between DBs and the charge neutrality level (CNL) in the context of band alignments of semiconductors. We use first-principles calculations based on density functional theory to assess the energetics of DBs in a set of diamond-structure group-IV and III–V or II–VI zinc-blende-structure semiconductors, considering both cation and anion-derived states. We examine the charge-state transition levels of DBs to assess whether they can serve as a CNL to align band structures, by comparing with offsets calculated from interface calculations. Our results show that this approach for evaluating the CNL yields quantitative results for band offsets and provides useful insights. We discuss the relation with alternative approaches for determination of CNLs based on branch-point energies or transition levels of interstitial hydrogen.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mapping Neutralizing and Immunodominant Sites on the SARS-CoV-2 Spike Receptor-Binding Domain by Structure-Guided High-Resolution Serology

We report analysis of the specificity and kinetics of neutralizing antibodies (nAbs) elicited by SARS-CoV-2 infection is crucial for understanding immune protection and identifying targets for vaccine design. In a cohort of 647 SARS-CoV-2-infected subjects, we found that both the magnitude of Ab responses to SARS-CoV-2 spike (S) and nucleoprotein and nAb titers correlate with clinical scores. The receptor-binding domain (RBD) is immunodominant and the target of 90% of the neutralizing activity present in SARS-CoV-2 immune sera. Whereas overall RBD-specific serum IgG titers waned with a half-life of 49 days, nAb titers and avidity increased over time for some individuals, consistent with affinity maturation. We structurally defined an RBD antigenic map and serologically quantified serum Abs specific for distinct RBD epitopes leading to the identification of two major receptor-binding motif antigenic sites. Our results explain the immunodominance of the receptor-binding motif and will guide the design of COVID-19 vaccines and therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Iridescence from Total Internal Reflection at 3D Microscale Interfaces: Mechanistic Insights and Spectral Analysis

An experimental investigation and the optical modeling of the structural coloration produced from total internal reflection interference within 3D microstructures are described. Ray-tracing simulations coupled with color visualization and spectral analysis techniques are used to model, examine, and rationalize the iridescence generated for a range of microgeometries, including hemicylinders and truncated hemispheres, under varying illumination conditions. An approach to deconstruct the observed iridescence and complex far-field spectral features into its elementary components and systematically link them to ray trajectories that emanate from the illuminated microstructures is demonstrated. The results are compared with experiments, wherein microstructures are fabricated with methods such as chemical etching, multiphoton lithography, and grayscale lithography. Microstructure arrays patterned on surfaces with varying orientation and size lead to unique color-traveling optical effects and highlight opportunities for how total internal reflection interference can be used to create customizable reflective iridescence. The findings herein provide a robust conceptual framework for rationalizing this multibounce interference mechanism and establish approaches for characterizing and tailoring the optical and iridescent properties of microstructured surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Annual Performance of the Second-Generation Variable-Geometry Oscillating Surge Wave Energy Converter

Recent studies in wave energy have highlighted the need for a structured innovation approach in wave energy converter (WEC) design because cost-of-energy estimates have remained high. One specific innovation being investigated by the National Renewable Energy Laboratory is WEC geometry control, which uses control surfaces in combination with an oscillating surge WEC (OSWEC) to increase device availability and power generation while limiting structural costs. This study performs the first analysis of annual performance for a novel OSWEC with geometry control to understand how the geometry control affects availability, annual power generation, and structural loadings like the power-take-off (PTO) torque or surge foundation force. Device hydrodynamic coefficients are calculated using linear potential theory for six geometry configurations. A nonideal PTO system is assumed and quadratic viscous damping losses are considered. Annual performance is evaluated and compared for three U.S. wave energy sites. The WEC geometry and PTO system are controlled on a sea-state basis to optimize for power capture while remaining under limits set on motion amplitude and structural loads. Results indicate that geometry control can increase availability up to 25 days in an average year depending on design limits, increase average power generation, and significantly reduce peak structural loads.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Unconventional Spintronics from Chiral Perovskites

Spintronic devices typically employ heterostructures with ferromagnets which break time-reversal symmetry and have non-vanishing magnetization. With the growing class of materials that support spin-polarized carriers, current, and excitations, it is possible to envision emerging spintronic applications that are not limited to magnetoresistance. Here, chiral perovskites with no net magnetization are considered, where the space-inversion and mirror symmetries are broken to induce chiral structure. The known importance of these perovskites is further expanded by the demonstration of the chiral-induced spin selectivity (CISS). However, the generation of the spin-polarized carriers across the interface with these chiral perovskites remains to be fully understood. These first-principles studies for 2D PbBr4-based chiral perovskites provide their electronic structure and an orbital-based symmetry analysis, which allows to establish an effective Hamiltonian to elucidate the underlying origin of their chirality. The same analysis is used for the Edelstein effect, responsible for electrical generation of the nonequilibrium spin polarization in many materials, which in chiral perovskites can be a mechanism contributing to CISS. Furthermore, by examining optical properties of chiral perovskites and the opportunity to use them to realize tunable altermagnets, another class of zero-magnetization spintronic materials, a versatile materials platform is put forth for unconventional spintronics.

14 SOLAR ENERGY↗
DOE OSTI2020

Synthesis, Crystal and Electronic Structure of Layered AM Sb Compounds ( A = Rb, Cs; M = Zn, Cd): Synthesis, Crystal and Electronic Structure of Layered AM Sb Compounds ( A = Rb, Cs; M = Zn, Cd)

Synthesis, crystal structure, thermal stability, and electronic band structure of four new metal antimonides AMSb (A = Rb, Cs; M = Zn, Cd) are reported. CsZnSb and RbZnSb crystallize in the hexagonal ZrBeSi structure type, in a P6 3 /mmc space group (no. 194, Z = 2) and unit cell dimensions of a = 4.5588(2)/4.5466(4) Å and c = 11.9246(6)/11.0999(10) Å. CsCdSb and RbCdSb crystallize in the tetragonal PbFCl structure type in a P4/nmm space group (no. 129; Z = 2) and unit cell parameters of a = 4.8884(5)/4.8227(3) Å and c = 8.8897(9)/8.5492(7) Å. All four compounds are air- and water-sensitive and are shown through DSC measurements to decompose between 975 K and 1060 K. Analysis of the calculated electronic band structure shows that the Zn-containing antimonides are topologically trivial narrow bandgap semiconductors, whereas Cd-containing compounds exhibit a band inversion along Γ-Z direction.

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

Direct Study of Changes in Catalyst Structure-Kinetic Properties During Redox Transitions

The Temporal Analysis of Products (TAP) pulse response methodology is a transient technique that provides the time resolution needed to deconvolve reaction steps from the complex networks typical in industrial catalytic processes. Traditionally, TAP measurements observe gas phase dynamics at the reactor exit but lack direct measurements of changes in the catalyst itself. Recently, a new operando technique was developed that couples gas phase transients to dynamic changes in metal centers with the precise TAP methodology for nanomole titration. Using an industrial CrOx/Al2O3 catalyst used for propane dehydrogenation, we demonstrate the capabilities of this unique device to reveal key catalytic processes: 1) total propane oxidation not associated with chromia centers, 2) reduction of Cr6+ to Cr3+ correlated with selective product formation, and 3) subsequent carbon accumulation. By utilizing incremental pulsing in a diffusion-only transport regime, the spectrokinetic device allows us to resolve detailed changes in catalyst structure, composition, and kinetic function that are otherwise indistinguishable in conventional operando devices. The unification of the TAP methodology with time-resolved spectroscopic measurements offers new and unique insights into the complex kinetic phenomena regulated by solid catalyst surfaces.

03 - NATURAL GAS↗
DOE OSTI2024

Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements

Appreciating that the role of the solute–solvent and other outer-sphere interactions is essential for understanding chemistry and chemical dynamics in solution, experimental approaches are needed to address the structural consequences of these interactions, complementing condensed-matter simulations and coarse-grained theories. High-energy X-ray scattering (HEXS) combined with pair distribution function analysis presents the opportunity to probe these structures directly and to develop quantitative, atomistic models of molecular systems in situ in the solution phase. However, at concentrations relevant to solution-phase chemistry, the total scattering signal is dominated by the bulk solvent, prompting researchers to adopt a differential approach to eliminate this unwanted background. Though similar approaches are well established in quantitative structural studies of macromolecules in solution by small- and wide-angle X-ray scattering (SAXS/WAXS), analogous studies in the HEXS regime—where sub-ångström spatial resolution is achieved—remain underdeveloped, in part due to the lack of a rigorous theoretical description of the experiment. To address this, herein we develop a framework for differential solution scattering experiments conducted at high energies, which includes concepts of the solvent-excluded volume introduced to describe SAXS/WAXS data, as well as concepts from the time-resolved X-ray scattering community. Our theory is supported by numerical simulations and experiment and paves the way for establishing quantitative methods to determine the atomic structures of small molecules in solution with resolution approaching that of crystallography.

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

Understanding Asteroid 16 Psyche’s composition through 3D impact crater modeling

Asteroid 16 Psyche is the largest M-type (metallic) Main Belt Asteroid (MBA). Radar albedo data indicate Psyche’s surface is rich in metallic content, but estimates for Psyche’s bulk structure vary widely, with bulk density estimates ranging from 1.4 ± 0.3 g/cm 3 to 4.5 ± 1.4 g/cm 3 and porosity estimates ranging from 30% to 70%. A forthcoming NASA discovery mission will visit Psyche. Narrowing the range of estimated compositions of Psyche prior to mission launch can help to determine the necessary tools for asteroid analysis. Psyche has two large impact structures in its Southern hemisphere, with estimated diameters from 50 km to 70 km and estimated depths up to 6.4 km. In this work, we present results from 2D and 3D hydrocode simulations of the largest of these impact structures. Through quantitative comparison of the simulated crater dimensions with measured values, our models suggest that Psyche is largely composed of porous, metallic material. In addition, to match the crater dimensions, our simulations indicate that the angle of impact was significantly altered from vertical by 45–60 degrees.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Geospatial analysis of preterm and small-for-gestational age births in Washington D.C.

Background: This study is based on the recognition that adverse pregnancy outcomes significantly affect maternal and infant health, leading to increased morbidity and mortality. These outcomes are shaped by a complex interplay of individual-level factors—like maternal age and education—and community-level influences, including socio-economic status and access to healthcare. Understanding these determinants is crucial for developing effective public health strategies, especially for marginalized populations, by identifying high-risk areas and informing targeted interventions that address both individual and structural barriers. Methods: We utilized geospatial analysis to explore the association between individual- and community-level factors and adverse pregnancy outcomes, specifically preterm birth (PTB) and small-for-gestational-age (SGA) birthweight in Washington, D.C. We used Empirical Bayes smoothing methods to calculate rates of adverse birth outcomes from 2010 to 2018 at the U.S. Census tract–level. Spatial scan statistics were used to investigate if adverse birth outcomes clustered in specific areas. ANOVA tests were conducted for individual- and community-level factors within identified clusters. Results: Spatial analysis identified significant high-risk clusters for PTB and SGA infants primarily in southeastern Washington, D.C., particularly in Wards 7 and 8. Individuals residing within these clusters experienced a 47% increased risk of PTB (RR = 1.467) and a 56% increased risk of SGA (RR = 1.560) compared to those outside clusters. Space–time analysis revealed temporal variation, with PTB clusters persisting from 2011 to 2014 and SGA clusters extending through 2017. Compared to low-risk clusters, high-risk clusters had younger birthing individuals (mean age ~26.5 vs. ~33 years), lower maternal college degree attainment (~20% vs. ~80%), higher rates of late or no prenatal care (~16% vs. 11%), and increased prevalence of smoking and hypertension (all P < 0.001). Community-level indicators showed lower median household incomes ($\$40,000$ vs. ~$\$105,000$), greater poverty (~16% vs. ~7% below $\$10,000$/year), higher public assistance use (~32% vs. ~5%), and reduced healthcare access (greater distances to emergency and specialty care) in high-risk areas (all P < 0.001). Neighborhood deprivation indices were significantly elevated, commutes were longer, and population density was lower in these clusters. These findings highlight that adverse birth outcomes cluster in neighborhoods with pronounced socioeconomic and health disparities. Conclusion: High-risk birth clusters highlight intertwined factors: individual, socio-economic, and geographic. Addressing these requires comprehensive interventions focusing on social and structural determinants of health.

Birth outcomes↗
DOE OSTI2023

Mid-height seismic isolation of equipment in nuclear power plants: Numerical simulations and design recommendations

Seismic isolation can mitigate earthquake demands on safety-class equipment and is being considered for application to some advanced nuclear reactors. For tall, slender vessels that could represent an advanced reactor, a steam generator or a heat exchanger, mid-height seismic isolation has been shown to be beneficial and practical. Here, this paper focuses on numerical modeling of a mid-height isolated tall, slender vessel with two primary goals 1) investigate and quantify the benefits of mid-height seismic isolation for a range of support structure stiffnesses, isolation systems, and seismic inputs, and 2) provide analysis and design recommendations for isolation of safety-class equipment. Results of response-history analysis were in good agreement with experimental measurements and demonstrated that mid-height isolation can substantially reduce seismic demands on tall, slender vessels for a range of support structure stiffnesses, isolation systems, and seismic inputs. Importantly, the reductions in horizontal spectral accelerations in the mid-height isolated vessel from the non-isolated condition were not affected by the stiffness of the support structure. Recommendations are made for analysis and design of isolated equipment and testing of isolators used for equipment protection in nuclear facilities, which are also applicable to other industries.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

DONUT: physics-aware machine learning for real-time X-ray nanodiffraction analysis

Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a significant bottleneck, often hindered by artifacts and computational demands. In scanning X-ray nanodiffraction microscopy, which is widely used to spatially resolve structural heterogeneities, this challenge is compounded by the convolution of the divergent beam with the sample’s local structure. To address this, we introduce DONUT (Diffraction with Optics for Nanobeam by Unsupervised Training), a physics-aware neural network designed for the rapid and automated analysis of nanobeam diffraction data. By incorporating a differentiable geometric diffraction model directly into its architecture, DONUT learns to predict crystal lattice strain and orientation in real-time. Crucially, this is achieved without reliance on labeled datasets or pre-training, overcoming a fundamental limitation for supervised machine learning in X-ray science. We demonstrate experimentally that DONUT accurately extracts all features within the data over 200 times more efficiently than conventional fitting methods.

Materials science↗
DOE OSTI2025

Confocal Raman Microscopy for Measuring In Situ Temperature-Dependent Structural Changes in Poly(Ethylene Oxide) Thin Films

Crystallization from the melt is a critical process governing the properties of semi-crystalline polymeric materials. While structural analyses of melting and crystallization transitions in bulk polymers have been widely reported, in contrast, those in thin polymer films on solid supports have been underexplored. Herein, in situ Raman microscopy and self-modeling curve resolution (SMCR) analysis are applied to investigate the temperature-dependent structural changes in poly(ethylene oxide) (PEO) films during melting and crystallization phase transitions. By resolving complex overlapping sets of spectra, SMCR analysis reveals that the thermal transitions of 50 µm thick PEO films comprise two structural phases: an ordered crystalline phase and a disordered amorphous phase. The ordered structure of the crystalline PEO film entirely disappears as the polymer is heated; conversely, the disordered structure of the amorphous PEO film reverts to the ordered structure as the polymer is cooled. Broadening of the Raman bands was observed in PEO films above the melting temperature (67 °C), while sharpening of bands was observed below the crystallization temperature (45 °C). The temperatures at which these spectral changes occurred were in good agreement with differential scanning calorimetry (DSC) measurements, especially during the melting transition. The results illustrate that in situ Raman microscopy coupled with SMCR analysis is a powerful approach for unraveling complex structural changes in thin polymer films during melting and crystallization processes. Furthermore, we show that confocal Raman microscopy opens opportunities to apply the methodology to interrogate the structural features of PEO or other surface-supported polymer films as thin as 2 µm, a thickness regime beyond the reach of conventional thermal analysis techniques.

Koh, Miharu [Department of Chemistry, University o↗
DOE OSTI2021

Air Blast Mesh Sensitivity and Pressure Mapping Study

Nose cone structural and aerodynamic characteristics are essential for intelligent design of aircraft, spacecraft, and ballistic systems. Finite element analysis can be used to help understand the structural integrity and flight characteristics of different nose cones. A mesh sensitivity study was undertaken for a particular nose cone geometry that was used in tests at LANL facilities in order to confirm the integrity of the meshed geometry. A simple cone that best matched closed-form theoretical solutions was modeled, and received good correlation to the theory. Complexity was then added back to the nose cone. Parameters applied to the simple cone were then implemented in the nose cone geometry giving assurance of accuracy after the geometry was changed. Nose cone results averaged 6.3% error for radial displacement when compared with the theoretical. Hoop stress averaged 6.0% error and meridional stress averaged 5.7% error at the finest mesh level. Meshes showed signs of convergence when compared to all three theoretical solutions. Finally, pressure time-history data from LANL computational fluid dynamics simulations was applied to the surface of the final nose cone geometry. The pressure data was interpolated from pressure gauge locations onto nearby meshed elements, which allowed for FEA software to run simulations on the cone with the pressure data as a loading condition. The pressure mapping resulted in the ability to understand the nose cone’s rigid body motion that in turn can inform design of future nose cones.

42 ENGINEERING↗
DOE OSTI2020

Analysis of Material Properties of Aged Rigid Polyurethane Foam

Foams are classified as either rigid or flexible and are commonly used in applications such as pipe insulation, carpet fibers, and chair foam cushions. Polyurethane foams are excellent thermal insulators, have excellent mechanical properties, and are chemically inert. With the addition of fire protective additives, polyurethane foams have the ability to intumescence when exposed to high temperatures. For the future storage of the 9977 nuclear shipping packages, the material properties of the General Plastics 3716 rigid polyurethane foam were evaluated for long term performance by comparing aged samples to unaged samples. General Plastics 3716 rigid polyurethane foam was aged from November 2014 to June 2019 at varying temperatures of: 160 deg. F, 160 deg. F + 50% relative humidity (RH), 185 deg. F, 215 deg. F, and 250 deg. F. The foam was then analyzed via Fourier Transform Infrared Spectroscopy (FTIR), 3D Optical Microscope, Thermal Gravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC). FTIR and Optical Microscope: No significant change to chemical or physical structure was evident by FTIR or optical microscope analysis. DSC: Decrease of heat capacity over time for all oven temperatures except a slight increase for the 185 deg. F conditioned foams. Largest decrease evident with foams conditioned at 250 deg. F. A slight increase in heat capacity for humid samples. Similar trends in heat capacities at 71 deg. C and 102 deg. C. TGA: As conditioning temperature increased, a decline was evident in the average percent weight loss, onset temperature, and first derivative peak temperature. No significant effect due to humidity except for a decrease in first derivative peak temperature. Unaged samples exhibited strong intumescence. Foams conditioned at 160 deg. F exhibited slight intumescence. Results suggest fire protective additives decomposed at higher temperatures, which contributed to a lower average percent mass loss in higher temperature conditioning. Further thermal degradation testing would be beneficial to evaluate the ability of the conditioned foams to intumesce. Evaluate irradiation dose rate effects on conditioned foam. Possible conditioning in an environment with a known humidity or analyzing a new aliquot of sample for each trial to achieve a more representative heat capacity calculation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗