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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Diagnostic Comparison of Meteorological Analyses during the 2002 Antarctic Winter

Several meteorological datasets, including U.K. Met Office (MetO), European Centre for Medium-Range Weather Forecasts (ECMWF), National Centers for Environmental Prediction (NCEP), and NASA's Goddard Earth Observation System (GEOS-4) analyses, are being used in studies of the 2002 Southern Hemisphere (SH) stratospheric winter and Antarctic major warming. Diagnostics are compared to assess how these studies may be affected by the meteorological data used. While the overall structure and evolution of temperatures, winds, and wave diagnostics in the different analyses provide a consistent picture of the large-scale dynamics of the SH 2002 winter, several significant differences may affect detailed studies. The NCEP-NCAR reanalysis (REAN) and NCEP-Department of Energy (DOE) reanalysis-2 (REAN-2) datasets are not recommended for detailed studies, especially those related to polar processing, because of lower-stratospheric temperature biases that result in underestimates of polar processing potential, and because their winds and wave diagnostics show increasing differences from other analyses between similar to 30 and 10 hPa (their top level). Southern Hemisphere polar stratospheric temperatures in the ECMWF 40-Yr Re-analysis (ERA-40) show unrealistic vertical structure, so this long-term reanalysis is also unsuited for quantitative studies. The NCEP/Climate Prediction Center (CPC) objective analyses give an inferior representation of the upper-stratospheric vortex. Polar vortex transport barriers are similar in all analyses, but there is large variation in the amount, patterns, and timing of mixing, even among the operational assimilated datasets (ECMWF, MetO, and GEOS-4). The higher-resolution GEOS-4 and ECMWF assimilations provide significantly better representation of filamentation and small-scale structure than the other analyses, even when fields gridded at reduced resolution are studied. The choice of which analysis to use is most critical for detailed transport studies (including polar process modeling) and studies involving synoptic evolution in the upper stratosphere. The operational assimilated datasets are better suited for most applications than the NCEP/CPC objective analyses and the reanalysis datasets.

stratosphere↗
DOE OSTI2025

Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics

NMR is usually performed at magnetic fields of 1 T and above to obtain sufficient sensitivity and spectral dispersion to identify chemicals based on chemical shifts and J couplings. At lower fields, the advent of hyperpolarization technologies and sensitive detectors can address sensitivity concerns. However, it remains disputed whether spectral signatures at zero and ultra-low fields are sufficient for chemical identification. Here, we report an all–electron DFT-based batch calculation of J-coupling constants, which are used to generate J coupling NMR spectra at zero field and 6.5 mT for over 200 small molecules. In the developed computational tool chain, we first used the all-electron FHI-aims code to calculate the molecular J couplings and chemical shifts. We then fed the calculated NMR parameters into the NMR simulation package SPINACH to simulate both heteronuclear J coupling spectra at zero-field, and homonuclear J coupling spectra as spin-lock induced crossing (SLIC) spectra at ultra-low field (6.5 mT). The resulting spectra demonstrate that zero and ultra-low field NMR spectra can represent unique identifiers of chemical structure for small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The dynamic life of arbuscular mycorrhizal fungal symbionts

One of the most fascinating biological interactions lies just beneath our feet. Arbuscular mycorrhizal fungi (AMF), fungi from the phylum Glomeromycota, form a text-book example of symbiosis with more than 80% of plant species. Yet, few people have the opportunity to observe AMF directly. Most AMF living within a root have three distinct body structures that can be observed under a microscope: hyphae, arbuscules, and vesicles. Hyphae are thin, wispy projections that reach out from the root and absorb nutrients like phosphorous from the soil (Fig. 1a, c). Hyphae transport nutrients back to the roots through arbuscules that extend into the root cells. Arbuscules are highly branched networks that exchange the nutrients from the soil for carbohydrates produced by the host plant during photosynthesis. AMF are also able to store lipids in vesicles, which are small, round structures within the root cells (Fig. 1b, d). AMF produce the lipids stored in vesicles from plant-derived carbon and use them for energy when the plant is not actively photosynthesizing. The host plant cannot access lipids within vesicles, so their production represents a complete transfer of carbon from plant host to fungus. Most roots do not contain all AMF structures. Even on plants colonized by AMF, not all roots show signs of colonization. On some roots, a multitude of fungal structures are evident within the roots. On others, those structures are nowhere to be found.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2024

Machine Learning meets Algebraic Combinatorics: A Suite of Benchmark Datasets to Accelerate AI for Mathematics Research

The use of benchmark datasets has become an important engine of progress in machine learning (ML) over the past 15 years. Recently there has been growing interest in utilizing machine learning to drive advances in research-level mathematics. However, off-the-shelf solutions often fail to deliver the types of insights required by mathematicians. This suggests the need for new ML methods specifically designed with mathematics in mind. The question then is: what benchmarks should the community use to evaluate these? On the one hand, toy problems such as learning the multiplicative structure of small finite groups have become popular in the mechanistic interpretability community whose perspective on explainability aligns well with the needs of mathematicians. While toy datasets are a useful benchmark for initial work, they lack the scale, complexity, and sophistication of many of the principal objects of study in modern mathematics. To address this, we introduce a new collection of benchmark datasets, Algebraic Combinatorics Benchmarks (ACBench), representing either classic or open problems in algebraic combinatorics, a subfield of mathematics that studies discrete structures arising from abstract algebra. After describing the datasets, we discuss the challenges involved in constructing “good” mathematics benchmarks, describe baseline model performance, and discuss some of the insights these datasets can provide that may be of interest even to those who are not interested in mathematics research itself.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag) n , n < 100

Neutral silver clusters, Ag n , were studied using density functional theory (DFT) followed by high level coupled cluster CCSD(T) calculations to determine the low energy isomers for each cluster size for small clusters. The normalized atomization energy, heats of formation, and average bond lengths were calculated for each of the different isomeric forms of the silver clusters. For n = 2–6, the preferred geometry is planar, and the larger n = 7–8 clusters prefer higher symmetry, three-dimensional geometries. The low spin state is predicted to be the ground state for every cluster size. A number of new low energy isomers for the heptamer and octamer were found. Additional larger Ag n structures, n < 100, were initially optimized using a tree growth-hybrid genetic algorithm with an embedded atom method (EAM) potential. Finally, for n ≤ 20, DFT was used to optimize the geometries. DFT with benchmarked functionals were used to predict that the normalized atomization energies ((AE)s) for Ag n start to converge slowly to the bulk at n = 55. The (AE) for Ag 99 is predicted to be ~50 kcal/mol.

Environmental Molecular Sciences Laboratory↗
NASA NTRS1993

Atomic hydrogen in the disturbed edge-on galaxy NGC 4631

We present WSRT HI observations of the nearby, disturbed, edge-on galaxy NGC 4631. A low-resolution (45 in. x 87 in.) map shows previously unknown tidal debris at large distances from the plane, and two dwarf companions. A high resolution (12 in. x 22 in.) map reveals a very disturbed gas layer in NGC 4631, with a wealth of small-scale structure. The most striking discovery is a supershell in the eastern half of the disk with a diameter of about 3 kpc, a mass of approximately 10 exp 8 solar mass and a tentative expansion velocity of 45 km/s. If the expansion is real, the energy which must have been injected by supernovae to explain the shell's current parameters is roughly 4 x 10(exp 55) ergs. Such a high energy requirement suggests an alternative formation mechanism, such as a collision with a small companion.

Rand, Richard J.↗
NASA NTRS1994

Ion properties of the high-latitude middle-atmosphere

Investigations of high-latitude, middle-atmosphere ion properties have been conducted using rocket probe techniques. Electrodynamics studies have addressed: mesospheric dynamics and small-scale structure (the MAC/EPSILON Campaign during October-November 1977); ionization effects associated with highly energetic greater than or equal to 1 MeV) precipitating electrons (the MAC/REP Program during May 1990); and the characteristics of noctilucent cloud (NLC) and polar mesosphere summer echo (PMSE) regions (the NLC-91 Campaign during July-August 1991). Recent developments in Gerdien condenser probe theory, using computational fluid dynamics to model ion collection, have resulted in more accurate evaluation of the ion mobilities and number densities. Measurements of very small ion mobilities are thought to indicate an aerosol ion presence in the upper mesosphere.

Li, C.↗
DOE OSTI2020

Fundamental problems in astroparticle physics and cosmology (Final Technical Report)

In the standard cosmological model, structure forms when gas cools and condenses to the center of dark matter halos. The onset of structure is governed by rapid star formation and subsequent evolution of the first massive stars. One of the endpoints of stellar evolution is the formation of a black hole. We showed that all black hole merger events must occur after the universe is about 85 million years old. This prediction is important because it means that if a future experiment makes a detection of a black hole merger event at an earlier time then our understanding of cosmology and the onset of structure formation is not fully developed. In addition, we explored dark matter models that have either self-interactions or experience decays. In the first case, self-interactions may lead to the formation of a thick disk that can be co-planar to the Galactic disc due to correlations in angular momentum between dark matter and baryons that are predicted by tidal torque theory. We showed that for heavy dark matter particles, either the self interaction may not be strong enough to solve the small scale structure motivation or a dark disc cannot be present in the Milky Way. In the second-case, we showed that if dark matter experiences decays into two particles, one of which behaves like radiation, then it is possible to relieve the tension that exists between measurements of the local expansion rate. Finally, we developed methods on how to distinguish gamma-ray excesses from promising dark matter targets as compared to conventional astrophysical sources. This is an important toolset that is applicable to any suspected dark matter source.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride

Several mechanical and thermophysical properties are required as a function of non-stoichiometry for the successful implementation of YH 2-x for nuclear reactor moderator applications. Density functional theory calculations, in combination with neutron diffraction experiments, were used to study the structural and mechanical properties of YH 2-x . Point defect analysis indicated H occupation primarily at the tetrahedral site within an fcc Y sub-lattice, confirming a fluorite YH 2 structure. The small positive formation energy for H vacancies under Y-rich conditions predicted that hypo-stoichiometry is accommodated by Y+YH 2 at ambient conditions and by H vacancies in the YH 2-x single phase that is relevant to high temperatures. Neutron diffraction studies were used to confirm both the occupation of H on tetrahedral sites and the near-stoichiometric composition of the hydride phase in the two-phase Y+YH 2 region of the phase diagram that dominates at room temperature. Energy minimized special-quasirandom-structures of H vacancies were used to calculate lattice parameters, elastic constants, and several other properties as a function of composition for the single phase YH 2-x . The lattice parameter of YH 2-x decreased by only 0.004 Å with increasing H/Y for the range 1.31 ≤ H / Y ≤ 2.0 indicating a negligible effect on lattice parameters due to vacancy formation. In the two-phase region, however, calculations predicted the density of z Y + ( 1 - z ) Y H 2 - x to increase with decreasing H/Y at lower temperatures due to the increased fraction of high-density Y metal. Additionally, for the high temperature single phase, decreasing H/Y reduced the density as a consequence of the lattice expansion associated with vacancy formation. All elastic constants and moduli increased with increasing hydrogen content in single-phase YH 2-x .

36 MATERIALS SCIENCE↗
NASA NTRS1974

Application of ultrasonic signature analysis for fatigue detection in complex structures

Ultrasonic signature analysis shows promise of being a singularly well-suited method for detecting fatigue in structures as complex as aircraft. The method employs instrumentation centered about a Fourier analyzer system, which features analog-to-digital conversion, digital data processing, and digital display of cross-correlation functions and cross-spectra. These features are essential to the analysis of ultrasonic signatures according to the procedure described here. In order to establish the feasibility of the method, the initial experiments were confined to simple plates with simulated and fatigue-induced defects respectively. In the first test the signature proved sensitive to the size of a small hole drilled into the plate. In the second test, performed on a series of fatigue-loaded plates, the signature proved capable of indicating both the initial appearance and subsequent growth of a fatigue crack. In view of these encouraging results it is concluded that the method has reached a sufficiently advanced stage of development to warrant application to small-scale structures or even actual aircraft.

Zuckerwar, A. J.↗
DOE OSTI2011

Magnetoelectric coupling study in multiferroic Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} ceramics through small and large electric signal standard measurements

Multifunctional multiferroic materials such as the single phase compound Pb(Fe{sub 0.5}Nb{sub 0.5})O{sub 3} (PFN), where ferroelectric and antiferromagnetic order coexist, are very promising and have great interest from the academic and technological points of view. In this work, coupling of the ferroelectric and magnetic moments is reported. For this study, a combination of the small signal response using the impedance spectroscopy technique and the electromechanical resonance method with the large signal response through standard ferroelectric hysteresis measurement, has been used with and without an applied magnetic field. The measurements to determine the electrical properties of the ceramic were performed as functions of the bias and poling electric fields. A simultaneous analysis of the complex dielectric constant {epsilon}-tilde, impedance Z-tilde, electric modulus M-tilde, admittance Y-tilde, and the electromechanical parameters and coupling factors is presented. The results are correlated with a previous study of structural, morphological, small signal dielectric frequency-temperature response, and the ferroelectric hysteretic, magnetic and magnetodielectric behaviors. The observed shifts of the resonance and antiresonance frequency values can be associated with change of the ferroelectric domain size favored by the readjustment of the oxygen octahedron when the magnetic field is applied. From P-E hysteresis loops obtained without and with an external applied magnetic field, a dc magnetoelectric coupling effect with maximum value of 4 kV/cm T (400 mV/cm Oe) was obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulating High-Frequency Seismograms in Realistic Earth Models to Better Understand Source Discrimination Based on Differential Magnitudes ( M L− M c)

Discriminating low-yield underground nuclear explosions from small earthquakes is a key task in monitoring nuclear test ban treaties. P/S amplitude ratios have been an effective discriminant for moderate-sized events recorded at regional distances, but it is unclear if they are as effective in discriminating small seismic events recorded at local distances (<150 km). The difference between local magnitude (M L ) and coda duration magnitude (M c ) has been proposed as a new discriminant that may complement P/S amplitude ratios at local distances. Here, in this work, we calculate high-frequency (up to ∼4 Hz) synthetic seismograms at epicentral distances of 0–30 km in realistic models of the Salt Lake basin (Utah, United States) to better understand how variations in source type and depth affect M L −M c values. The Earth models incorporate simplified 1D and deterministic 3D structures, small-wavelength stochastic velocity perturbations, and surface topography. Coda waves are enhanced for the more complicated models compared to the base 1D model, but still underpredict observed durations by about a factor of two, which results in overprediction of amplitude to duration ratios (i.e., M L −M c values) for a near-surface explosion and a 7 km deep earthquake. For both source types, the predicted M L and M c values decrease as source depth increases, and M L −M c shows only minor variation with depth; however, M L −M c is on average ∼0.5 units smaller for explosions than earthquakes. This finding may imply that M L −M c has sensitivity to source type, in addition to being a depth discriminant, but more modeling is needed given the limitations of the current study. Future modeling should incorporate higher-frequency (≳5 Hz) simulations over a larger distance range (0–150 km), where M L and M c are commonly measured, while honoring low shear velocities (<300 m/s) near the surface and sampling a wider range of earthquake and explosion source mechanisms.

Hutchings, Sean J. [Univ. of Utah, Salt Lake City,↗
NASA NTRS1995

Low-Mass Inflation Systems for Inflatable Structures

The use of inflatable space structures has often been proposed for aerospace and planetary applications. Communication, power generation, and very-long-baseline interferometry are just three potential applications of inflatable technology. The success of inflatable structures depends on the development of an applications of inflatable technology. This paper describes two design studies performed to develop a low mass inflation system. The first study takes advantage of existing onboard propulsion gases to reduce the overall system mass. The second study assumes that there is no onboard propulsion system. Both studies employ advanced components developed for the Pluto fast flyby spacecraft to further reduce mass. The study examined four different types of systems: hydrazine, nitrogen and water, nitrogen, and xenon. This study shows that all of these systems can be built for a small space structure with masses lower than 0.5 kilograms.

Thunnissen, Daniel P.↗
NASA NTRS1982

Unusual structure of the dayside low-latitude magnetopause energetic electron layer

An analysis of high time resolution energetic electron data from an ISEE 1 spacecraft crossing of the magnetopause on Nov. 6, 1977 is presented. Low-energy proton measurements were taken with an ultralow energy and charge analyzer and energetic electron measurements were made with an ultralow energy wide-angle telescope (ULEWAT). Electrons were observed in four rate channels between 75 and 1300 keV and particle angular distributions are provided. The ecliptic was scanned by the particle angular detector as the spacecraft rotated at 19.7 rpm. Trapped energetic electrons were found to drift from dusk to dawn by way of the midnight sector. The electrons which started at midnight met the magnetopause at the dawnside, were entrained on the field lines, and resulted in a filamentary small-scale structure. A diffusion time scale across the magnetosheath was determined to be a few seconds, and electrons diffused tailward or into the interplanetary medium

Scholer, M.↗
DOE OSTI2013

THERMAL NON-EQUILIBRIUM REVISITED: A HEATING MODEL FOR CORONAL LOOPS

The location and frequency of events that heat the million-degree corona are still a matter of debate. One potential heating scenario is that the energy release is effectively steady and highly localized at the footpoints of coronal structures. Such an energy deposition drives thermal non-equilibrium solutions in the hydrodynamic equations in longer loops. This heating scenario was considered and discarded by Klimchuk et al. on the basis of their one-dimensional simulations as incapable of reproducing observational characteristics of loops. In this paper, we use three-dimensional simulations to generate synthetic emission images, from which we select and analyze six loops. The main differences between our model and that of Klimchuk et al. concern (1) dimensionality, (2) resolution, (3) geometrical properties of the loops, (4) heating function, and (5) radiative function. We find evidence, in this small set of simulated loops, that the evolution of the light curves, the variation of temperature along the loops, the density profile, and the absence of small-scale structures are compatible with the characteristics of observed loops. We conclude that quasi-steady footpoint heating that drives thermal non-equilibrium solutions cannot yet be ruled out as a viable heating scenario for EUV loops.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

On the area expansion of magnetic flux tubes in solar active regions

We calculated the three-dimensional (3D) distribution of the area expansion factors in a potential magnetic field, extrapolated from the high-resolution Hinode/SOT magnetogram of the quiescent active region NOAA 11482. Retaining only closed loops within the computational box, we show that the distribution of area expansion factors show significant structure. Loop-like structures characterized by locally lower values of the expansion factor are embedded in a smooth background. These loop-like flux tubes have squashed cross-sections and expand with height. The distribution of the expansion factors show an overall increase with height, allowing an active region core characterized by low values of the expansion factor to be distinguished. The area expansion factors obtained from extrapolation of the Solar Optical Telescope magnetogram are compared to those obtained from an approximation of the observed magnetogram by a series of 134 submerged charges. This approximation retains the general flux distribution in the observed magnetogram, but removes the small-scale structure in both the approximated magnetogram and the 3D distribution of the area expansion factors. We argue that the structuring of the expansion factor can be a significant ingredient in producing the observed structuring of the solar corona. However, due to the potential approximation used, these results may not be applicable to loops exhibiting twist or to active regions producing significant flares.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Current Understanding of Cu-Exchanged Chabazite Molecular Sieves for Use as Commercial Diesel Engine DeNOx Catalysts

Selective catalytic reduction (SCR) of NOx with ammonia using metal-exchanged molecular sieves with a chabazite (CHA) structure has recently been commercialized on diesel vehicles. One of the commercialized catalysts, i.e., Cu-SSZ-13, has received much attention for both practical and fundamental studies. For the latter, the particularly well-defined structure of this zeolite is allowing long-standing issues of the catalytically active site for SCR in metal-exchanged zeolites to be addressed. In this review, recent progress is summarized with a focus on two areas. First, the technical significance of Cu-SSZ-13 as compared to other Cu-ion exchanged zeolites (e.g., Cu-ZSM-5 and Cu-beta) is highlighted. Specifically, the much enhanced hydrothermal stability for Cu-SSZ-13 compared to other zeolite catalysts is addressed via performance measurements and catalyst characterization using several techniques. The enhanced stability of Cu-SSZ-13 is rationalized in terms of the unique small pore structure of this zeolite catalyst. Second, the fundamentals of the catalytically active center; i.e., the chemical nature and locations within the SSZ-13 framework are presented with an emphasis on understanding structure-function relationships. For the SCR reaction, traditional kinetic studies are complicated by intra-particle diffusion limitations. However, a major side reaction, nonselective ammonia oxidation by oxygen, does not suffer from mass-transfer limitations at relatively low temperatures due to significantly lower reaction rates. This allows structure-function relationships that are rather well understood in terms of Cu ion locations and redox properties. Finally, some aspects of the SCR reaction mechanism are addressed on the basis of in-situ spectroscopic studies.

chabazite zeolite catalyst↗
DOE OSTI2024

Size and Structure Effects of Carbon-Supported Ruthenium Nanoparticles on Waste Polypropylene Hydrogenolysis Activity, Selectivity, and Product Microstructure

Hydrogenolysis of plastic waste using Ru-based catalysts is promising for deconstructing polyolefins into lower molecular weight products. Yet, the effect of catalyst atomic structure and size on activity and product selectivity is poorly understood. Herein, we expose the effect of metal particle size and atomic structure on isotactic-polypropylene (i-PP) hydrogenolysis over Ru supported on carbon. Despite similar molecular weight distributions of solid and liquid products, their physical properties are distinct due to different chain regio-irregular CH3 sequences of steric pentads containing racemo configurations. We propose that i-PP hydrogenolysis entails an interplay of C–C bond scission and stereoisomerization. The active site’s local electronic environment and structure dictate the former, whereas polymer–catalyst surface interactions creating suitable polymer conformations control the latter. C–C scission and stereoisomerization are structure-sensitive. Small, disordered nanoclusters are effective in C–C bond scission, whereas larger metal nanoparticles promote stereoisomerization. Finally, we hypothesize that a heterogeneous distribution of metal active sites is essential for deconstruction and product (lubricant base oil) quality control.

36 MATERIALS SCIENCE↗