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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The structure of high-Mg alkali-bearing aluminosilicate glasses investigated in situ at ambient and high pressure by multi-angle energy dispersive X-ray diffraction and infrared microspectroscopy

The structural properties of synthetic high-Mg alkali-bearing aluminosilicate glasses analogues of natural picritic-to-komatiitic magmas were investigated in situ by multiangle energy dispersive X-ray diffraction at 2.1 GPa and ambient pressure and by Fourier Transform infrared spectroscopy up to 5.4 GPa in a cycle of compression and decompression experiments. Our results show that the intermediate range ordering of the glass structure at 2.1 GPa is 3.14 Å, increasing to 3.19 Å when decompressed. The local structure shows T-O lengths of 1.66 Å (2.1 GPa) and 1.65 Å (ambient pressure), T-T distances of 3.19 Å at high pressure, which lengthen to 3.21 Å at ambient pressure, causing the T-O-T angle of 147° determined at 2.1 GPa to widen to 154° upon decompression. The deconvoluted infrared spectra result in the presence of Q 1 , Q 2 , Q 3 populations in the aluminosilicate spectral region, whose proportions remain relatively unchanged up to 5.4 GPa. The structural response of the investigated glasses to cold-compression does not involve changes in polymerization, but rather a shrinking and compaction of the structure as evidenced by the Qn species shifting to higher wavenumbers as a function of pressure. The structural properties determined from X-ray diffraction for this glass composition are discussed together with those of glasses emerging from previous studies to highlight a compositional dependence mainly dictated by the amount of SiO 2 and Al 2 O 3 .

glass structure↗
DOE OSTI2023

Electronic signatures of successive itinerant, antiferromagnetic transitions in hexagonal La 2 Ni 7

We use high-resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic and magnetic properties of La 2 Ni 7 , an itinerant magnetic system with a series of three magnetic transition temperatures upon cooling, which end in a small moment antiferromagnetic (smAFM) ground state. Our APRES data reveal several electron and hole pockets that have hexagonal symmetry near the Γ point. We observe significant reconstruction of the band structure upon successive magnetic transitions at T 1 ~ 61 K, T 2 ~ 57 K and T 3 ~ 42 K. Several features observed in ARPES data were reasonably well reproduced by DFT calculations, while others were not. In particular, the flat band near E f predicted by DFT in AFM state, was seemingly absent in ARPES data. Our results detail the effects of magnetic ordering on the electronic structure in a Ni-based small moment antiferromagnet and highlight challenges of current computational methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1981

The broad-band spectra and variability of compact nonthermal sources

It is noted that in approximately a dozen sources, nearly simultaneous infrared and/or visual spectra are available, making it possible to examine the relationship between the infrared-visual and radio regimes. A simple transition to the steeper infrared spectra is seen as likely with a mean break wavelength of approximately 300 microns in the rest frame. These observations indicate a tapered source geometry, with the smallest structures roughly on the order of 10 to the 16th cm as estimated from the spectral break; this is consistent with scales estimated from optical variability time scales. Large amplitude variations on a six-month time interval are found to be fairly infrequent in most of the sources. A relatively model-independent way of categorizing flux variations as due to changes in source scale, or structure or the slope of the electron energy spectrum is suggested.

Jones, T. W.↗
DOE OSTI2020

Design of materials with supramolecular polymers

One hundred years ago Hermann Staudinger was strongly criticized by his scientific peers for his macromolecular hypothesis, but today it is hard to imagine a world without polymers. His hypothesis described polymers as macromolecules composed of large numbers of structural units connected by covalent bonds. In the 1990s the concept of supramolecular polymers emerged in the scientific literature as discrete entities of large molar mass comparable to that of classical polymers but built through non-covalent bonds among monomers. Supramolecular polymers exist in biological systems, and potentially blend the physical properties of covalent polymers with unique features such as high degrees of internal order within the polymeric structure, defined shapes, and novel dynamics. This trend article provides a summary of seminal contributions in supramolecular polymerization and provides recent examples from the Stupp laboratory to demonstrate the potential applications of an exciting class of materials composed fully or partially of supramolecular polymers. Finally, in closing, we provide our perspective on future opportunities provided by this field at the onset of a second century of polymers. It is our objective here to demonstrate that this second century could be as prosperous, if not more so, than the preceding one.

36 MATERIALS SCIENCE↗
NASA NTRS2006

Heavy Isotope Composition of Oxygen in Zircon from Soil Sample 14163: Lunar Perspective of an Early Ocean on the Earth

Thirty oxygen analyses of a large (sub-millimetre) zircon grain from the lunar soil sample 14163 have been determined using CAMECA 1270 ion microprobe. The sample 14163 was returned form the Fra Mauro region by Apollo 14 mission. Zircon grain of 0.6-0.8 mm in size extracted from the sample was imaged using CL detector fitted to the Philips Electron Microscope in order to reveal internal structure. Oxygen isotopes have been analysed during two sessions. The first set of data was collected using the original mount where the grain was set in the resin attached to the glass slide. This resulted in the two complications: (i) standard zircon has to be analysed from the separate mount and (ii) the lunar zircon grain was rased in the holder compared to the standard. In order to investigate, if the elevated oxygen compositions observed during this session could have resulted from this difference in geometric configuration during the standard and sample analyses, the lunar zircon was extracted from the original mount, remounted with the standard chip in the new resin disk and reanalysed during the second session. All analyses made during the first session show delta O-18 values heavier than 6.0%. The second set of data has a wider spread of delta O-18 values with some values as low as 5.6%. Nevertheless, a half of observed delta O-18 values in this set is also higher than 6.0%. Slightly lighter oxygen compositions observed during the second session indicate possible dependence of measured delta O-18 values on the geometry of analysed samples. Presence of zircons with similar heavy oxygen isotope compositions on the Moon, which neither had liquid water or felic crust similar to that on the Earth nor ever developed regime similar to plate tectonics, suggests that other mechanisms can be responsible for elevated delta O-18 values in zircons. This implies that there is no support for the presence of an ocean on the surface of the early Earth and as the ocean appears to be an essential ingredient for the plate tectonics, there is no basis for belief that this mechanism was operating in the early history of the planet.

Nemchin, A. A.↗
NASA NTRS2016

Slat Noise Predictions Using Higher-Order Finite-Difference Methods on Overset Grids

Computational aeroacoustic simulations using the structured overset grid approach and higher-order finite difference methods within the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework are presented for slat noise predictions. The simulations are part of a collaborative study comparing noise generation mechanisms between a conventional slat and a Krueger leading edge flap. Simulation results are compared with experimental data acquired during an aeroacoustic test in the NASA Langley Quiet Flow Facility. Details of the structured overset grid, numerical discretization, and turbulence model are provided.

Overset Grids↗
DOE OSTI2019

Josephson Scanning Tunneling Spectroscopy in d x 2 -y 2 -Wave Superconductors: A Probe for the Nature of the Pseudogap in the Cuprate Superconductors

Recent advances in the development of Josephson scanning tunneling spectroscopy (JSTS) have opened a new path for the exploration of unconventional superconductors. We demonstrate that the critical current 𝐼 𝑐 , measured via JSTS, images the spatial form of the superconducting order parameter in d x 2 -y 2 -wave superconductors around defects and in the Fulde-Ferrell-Larkin-Ovchinnikov state. Moreover, we show that 𝐼𝑐 probes the existence of phase-incoherent superconducting correlations in the pseudogap region of the cuprate superconductors, thus providing unprecedented insight into its elusive nature. Furthermore, these results provide the missing theoretical link between the experimentally measured 𝐼𝑐 and the spatial structure of the superconducting order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Quancorde: Boosting fidelity with Quantum Canary Ordered Diverse Ensembles

On today's noisy imperfect quantum devices, execution fidelity tends to collapse dramatically for most applications beyond a handful of qubits. It is therefore imperative to employ novel techniques that can boost quantum fidelity in new ways. Here, this paper aims to boost quantum fidelity with Clifford canary circuits by proposing Quancorde: Quantum Canary Ordered Diverse Ensembles, a fundamentally newapproach to identifying the correct outcomes of extremely low-fidelity quantum applications. It is based on the key idea of diversity in quantum devices - variations in noise sources, make each (portion of a) device unique, and therefore, their impact on an application's fidelity, also unique. Quancorde utilizes Clifford canary circuits (which are classically simulable, but also resemble the target application structure and thus suffer similar structural noise impact) to order a diverse ensemble of devices or qubits/mappings approximately along the direction of increasing fidelity of the target application. Quancorde then estimates the correlation of the ensemble-wide probabilities of each output string of the application, with the canary ensemble ordering, and uses this correlation to weight the application's noisy probability distribution. The correct application outcomes are expected to have higher correlation with the canary ensemble order, and thus their probabilities are boosted in this process. Doing so, Quancorde improves the fidelity of evaluated quantum applications by a mean of 8.9x/4.2x (wrt. different baselines) and up to a maximum of 34x.

clifford↗
DOE OSTI2024

Structure and phase transitions in niobium and tantalum derived nanoscale transition metal perovskites, Ba(Ti,MV)O3, M=Nb,Ta

The prospect of creating ferroelectric or high permittivity nanomaterials provides motivation for investigating complex transition metal oxides of the form Ba(Ti, MV)O3, where M = Nb or Ta. Solid state processing typically produces mixtures of crystalline phases, rarely beyond minimally doped Nb/Ta. Using a modified sol-gel method, we prepared single phase nanocrystals of Ba(Ti, M)O3. Compositional and elemental analysis puts the empirical formulas close to BaTi0.5Nb0.5O3−δ and BaTi0.5Ta0.5O3−δ. For both materials, a reversible temperature dependent phase transition (non-centrosymmetric to symmetric) is observed in the Raman spectrum in the region 533–583 K (260–310 °C); for Ba(Ti, Nb)O3, the onset is at 543 K (270 °C); and for Ba(Ti, Ta)O3, the onset is at 533 K (260 °C), which are comparable with 390–393 K (117–120 °C) for bulk BaTiO3. The crystal structure was resolved by examination of the powder x-ray diffraction and atomic pair distribution function (PDF) analysis of synchrotron total scattering data. It was postulated whether the structure adopted at the nanoscale was single or double perovskite. Double perovskites (A2B′B″O6) are characterized by the type and extent of cation ordering, which gives rise to higher symmetry crystal structures. PDF analysis was used to examine all likely candidate structures and to look for evidence of higher symmetry. The feasible phase space that evolves includes the ordered double perovskite structure Ba2(Ti, MV)O6 (M = Nb, Ta) Fm-3m, a disordered cubic structure, as a suitable high temperature analog, Ba(Ti, MV)O3Pm-3m, and an orthorhombic Ba(Ti, MV)O3Amm2, a room temperature structure that presents an unusually high level of lattice displacement, possibly due to octahedral tilting, and indication of a highly polarized crystal.

Chemistry↗
NASA NTRS2004

An Improved Model of the Crustal Structure of Mars

The first reliable model of the structure of the crust and upper mantle of Mars from remote observations was produced using data from the Mars Orbiter Laser Altimeter (MOLA) and the Radio Science investigation of Mars Global Surveyor (MGS). That model assumed a uniform crustal density and solved for the global variations in crustal thickness using a gravity field derived from preliminary MGS tracking. In that study, spherical harmonic potential coefficients were derived to degree and order 80, but crustal structure was interpreted cautiously to degree 60, or 360 km wavelength, owing to the presence of noise. Tracking normal equations have since been generated to degree 75, to degree 80 (supplemented by altimetric crossovers), and recently to degree 90, using new constants for the orientation of the spin pole and the rotation rate of Mars provided by the IAU2000 rotation model. Gravity models now incorporate tracking data coverage from the Primary and Extended MGS missions and the early phases of the Mars Odyssey mission. In the present study we exploit these advances in gravity modeling to present a refined crustal inversion, which we also interpret in the context of Mars' internal structure and thermal evolution.

Zuber, M. T.↗
DOE OSTI2019

Multifunctional Liquid Marble Compound Lenses

Mosquito compound eyes are elaborate multifunctional hierarchical structures. The presence of ordered curved features spanning length scales of nanometers to millimeters provides the mosquito eye with a wide field of view, an infinite depth of field, as well as antifogging properties. Developing bio-inspired compound lenses is challenging because of the need to mimic all characteristic curvatures along with their functionalities. Herein, we show how the curvature inherent to nanoparticles, emulsion droplets, and liquid marbles can be employed to mimic the hierarchical structure and functionality of mosquito compound eyes. At the nanometers to micron length scale we employ nanoparticle-stabilized emulsion droplets of photocurable oil to form microlenses with nanoscale surface features. After polymerization, the microlenses form a monolayer on an oil droplet to create an optically clear, millimeter scale, liquid marble that functions as a compound lens. Here, we characterize the optical and surface properties of the compound lenses and find that they reproduce the functionality of the mosquito eye. Furthermore, we exploit the mobility and reconfigurability of liquid marbles to create arrays (centimeter scale) of compound lenses and other types of functional lenses such as the Janus lens that magnifies the image acquired by the compound lens. Simple and scalable methods to create compound lenses could aid in the development of miniaturized advanced vision systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

QCD splitting functions beyond kinematical limits

In this talk, I will present a new decomposition of QCD splitting functions, carried out systematically up to second order in the strong coupling. The core idea is to separate the splitting functions into two components: scalar dipole radiator functions and pure splitting remainders. While these pieces include terms that are formally subleading in the soft or collinear limits, they turn out to be universal and well understood. Unlike conventional approaches, our construction does not rely on any soft or collinear approximations. This framework not only offers a clearer understanding of the structure of higher-order QCD corrections but also paves the way for more robust subtraction schemes in precision calculations.

Knobbe, Max [Fermilab]↗
DOE OSTI2020

Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization

The efficient preparation of single-crystalline ionic polymers and fundamental understanding of their structure–property relationships at the molecular level remains a challenge in chemistry and materials science. Herein, we observe the single-crystal structure of a highly ordered polycationic polymer (polyelectrolyte) and its proton conductivity. The polyelectrolyte single crystals can be prepared on a gram-scale in quantitative yield, by taking advantage of an ultraviolet/sunlight-induced topochemical polymerization, from a tricationic monomer—a self-complementary building block possessing a preorganized conformation. A single-crystal-to-single-crystal photopolymerization was revealed unambiguously by in situ single-crystal X-ray diffraction analysis, which was also employed to follow the progression of molecular structure from the monomer, to a partially polymerized intermediate, and, finally, to the polymer itself. Collinear polymer chains are held together tightly by multiple Coulombic interactions involving counterions to form two-dimensional lamellar sheets (1 nm in height) with sub-nanometer pores (5 Å). The polymer is extremely stable under 254 nm light irradiation and high temperature (above 500 K). The extraordinary mechanical strength and environmental stability—in combination with its impressive proton conductivity (~3 × 10 –4 S cm –1 )—endow the polymer with potential applications as a robust proton-conducting material. By marrying supramolecular chemistry with macromolecular science, the outcome represents a major step toward the controlled synthesis of single-crystalline polyelectrolyte materials with perfect tacticity.

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

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO 2 -linkage photoisomerization

A family of coordination complexes of the type [Ru(SO 2 )(NH 3 ) 4 X] m+ Y n – (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO 2 -linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Application of normal mode theory to seismic source and structure problems: Seismic investigations of upper mantle lateral heterogeneity

The theory of the normal modes of the earth is investigated and used to build synthetic seismograms in order to solve source and structural problems. A study is made of the physical properties of spheroidal modes leading to a rational classification. Two problems addressed are the observability of deep isotropic seismic sources and the investigation of the physical properties of the earth in the neighborhood of the Core-Mantle boundary, using SH waves diffracted at the core's surface. Data sets of seismic body and surface waves are used in a search for possible deep lateral heterogeneities in the mantle. In both cases, it is found that seismic data do not require structural differences between oceans and continents to extend deeper than 250 km. In general, differences between oceans and continents are found to be on the same order of magnitude as the intrinsic lateral heterogeneity in the oceanic plate brought about by the aging of the oceanic lithosphere.

Okal, E. A.↗
NASA NTRS2003

The Evaluation of High Temperature Adhesive Bonding Processes for Rocket Engine Combustion Chamber Applications

NASA Glenn Research Center is currently evaluating the possibility of using high- temperature polymer matrix composites to reinforce the combustion chamber of a rocket engine. One potential design utilizes a honeycomb structure composed of a PMR-II- 50/M40J 4HS composite facesheet and titanium honeycomb core to reinforce a stainless steel shell. In order to properly fabricate this structure, adhesive bond PMR-II-50 composite. Proper prebond surface preparation is critical in order to obtain an acceptable adhesive bond. Improperly treated surfaces will exhibit decreased bond strength and durability, especially in metallic bonds where interface are susceptible to degradation due to heat and moisture. Most treatments for titanium and stainless steel alloys require the use of strong chemicals to etch and clean the surface. This processes are difficult to perform due to limited processing facilities as well as safety and environmental risks and they do not consistently yield optimum bond durability. Boeing Phantom Works previously developed sol-gel surface preparations for titanium alloys using a PETI-5 based polyimide adhesive. In support of part of NASA Glenn Research Center, UDRI and Boeing Phantom Works evaluated variations of this high temperature sol-gel surface preparation, primer type, and primer cure conditions on the adhesion performance of titanium and stainless steel using Cytec FM 680-1 polyimide adhesive. It was also found that a modified cure cycle of the FM 680-1 adhesive, i.e., 4 hrs at 370 F in vacuum + post cure, significantly increased the adhesion strength compared to the manufacturer's suggested cure cycle. In addition, the surface preparation of the PMR-II-50 composite was evaluated in terms of surface cleanness and roughness. This presentation will discuss the results of strength and durability testing conducted on titanium, stainless steel, and PMR-II-50 composite adherends to evaluate possible bonding processes.

McCray, Daniel↗
DOE OSTI2018

Bond Valences and Anharmonicity in Vacancy-Ordered Double Perovskite Halides

We report that anharmonic lattice dynamics are intimately linked with optical and electronic properties in perovskite halides semiconductors. Vacancy-ordered double perovskites are a subset of the perovskite halide family containing isolated octahedral units. The absence of polyhedral connectivity engenders the vacancy-ordered double perovskites with additional degrees of dynamic freedom, which presents an ideal structural framework to study dynamic-property relationships in perovskite halide semiconductors. In the present study, we examine the structure and bonding origins of anharmonicity in the vacancy-ordered double perovskites Cs 2 Sn 1-x Te x I 6 . While X-ray diffraction indicates that all members adopt the cubic vacancy-ordered double perovskite structure, the local coordination environment probed by X-ray pair distribution function (XPDF) analysis reveals asymmetry of the Cs–I/I–I pair correlation that smoothly decreases with increasing tellurium content. Temperature-dependent neutron total scattering suggests that this asymmetry in the PDF occurs due to anharmonic lattice dynamics arising from octahedral tilting and Cs + displacements, as supported by Reverse Monte Carlo simulations of the Cs 2 SnI 6 and Cs 2 TeI 6 end members. We further correlate the trends in asymmetry and anharmonicity with the bond valence sum of the Cs + ion, and find that the anharmonicity vanishes when the bonding preferences of the Cs + are satisfied by the size of the cuboctahedral void. Lastly, this study presents a simple and effective approach for understanding the origin of anharmonicity in vacancy-ordered double perovskite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural Analysis of the US ITER ECH Transmission Line System

The electron cyclotron heating (ECH) and current drive system is one of the main plasma heating systems for ITER. It uses high-power microwave beams with the power deposition location steerable across the plasma cross section. Microwave power is conveyed via transmission lines (TLs) that run from the gyrotrons in the radio frequency building through the assembly hall and tokamak building to the ECH launchers within the tokamak vacuum vessel. The ECH system includes a vast array of interconnected TL waveguides, in-line components, and support structures.Finite element (FE) modeling provides an essential means of simulating the system, applying loads and determining deflections, rotations, forces, moments, and stresses in order to evaluate various structural and microwave transmission performance metrics. A representative FE model of the overall ECH TL system is developed in ANSYS®. This top-level model defines the centerline of the waveguide system. Waveguide segments are represented by line elements (beams and pipes) with equivalent section properties, and support structures are represented by boundary conditions. A systematic approach is used to model each ECH component with lumped masses and structurally equivalent stiffness matrices or ANSYS superelements.The top-level TL FE model is used to evaluate the various loads (thermal, vacuum, seismic, etc.) and operating scenarios. The top-level model directly calculates stresses in the straight aluminum waveguide segments. The model provides the forces and moments acting on the in-line components for detailed submodel assessments. Displacement results from the top-level analysis feed into a separate microwave performance model to help determine operational efficiency. All TL performance and thermal-structural requirements are met, as specified by the applicable codes and standards, and successfully documented in numerous technical reports and demonstrated at the final design review.

Shanmugasundaram, Aravind↗