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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Measurement and analysis of GPU-accelerated applications with HPCToolkit

To address the challenge of performance analysis on the US DOE’s forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications. To help developers understand the performance of accelerated applications as a whole, HPCToolkit’s measurement and analysis tools attribute metrics to calling contexts that span both CPUs and GPUs. To measure GPU-accelerated applications efficiently, HPCToolkit employs a novel wait-free data structure to coordinate monitoring and attribution of GPU performance. To help developers understand the performance of complex GPU code generated from high-level programming models, HPCToolkit constructs sophisticated approximations of call path profiles for GPU computations. To support fine-grained analysis and tuning, HPCToolkit uses PC sampling and instrumentation to measure and attribute GPU performance metrics to source lines, loops, and inlined code. To supplement fine-grained measurements, HPCToolkit can measure GPU kernel executions using hardware performance counters. To provide a view of how an execution evolves over time, HPCToolkit can collect, analyze, and visualize call path traces within and across nodes. Finally, on NVIDIA GPUs, HPCToolkit can derive and attribute a collection of useful performance metrics based on measurements using GPU PC samples. Here, we illustrate HPCToolkit’s new capabilities for analyzing GPU-accelerated applications with several codes developed as part of the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Boundary characterization using 3D mapping of geometrically necessary dislocations in AM Ta microstructure

Additive manufacturing (AM) of high strength metallic materials produces microstructures and defects that deviate substantially from those created through conventional manufacturing methods. It has recently been demonstrated that with application of extreme energy densities, a high-temperature refractory metal, tantalum (Ta), can be printed to a fully dense state with exceptionally low porosity. Here we employ a combination of three-dimensional electron backscattered diffraction (EBSD) TriBeam technology and crystallographic geometrically necessary dislocation (GND) theory to characterize the microstructure and defect boundaries of this unusual AM product. Two-dimensional (2D) EBSD and these three-dimensional (3D) measurements indicate that the microstructure of AM Ta is highly oriented <111> along the build direction, yet at the same time contains large crystallographic orientation gradients that span mm’s across the build. Crystallographic GND density analysis of the 3D microstructure reveals that highly misoriented subboundaries exist within this strongly textured microstructure that have large dislocation densities of 1×10 16 m –2 , just as large as those comprising the high-angle grain boundaries (HAGBs) in the same material. The 3D crystallographic GND density mapping reveals these subboundaries are part of a complex, finely spaced network that extends throughout the entire microstructure. Here, the orientation of these boundaries can be related to the scan strategy used during printing. TEM measurements corroborate an extremely high dislocation density at the microscale and indicate a cell-like dislocation network structure existing in the AM Ta at the sub-μm scale.

36 MATERIALS SCIENCE↗
DOE OSTI2023

What dictates soft clay-like lithium superionic conductor formation from rigid salts mixture

Abstract Soft clay-like Li-superionic conductors, integral to realizing all-solid-state batteries, have been recently synthesized by mixing rigid-salts. Here, through computational and experimental analysis, we clarify how a soft clay-like material can be created from a mixture of rigid-salts. Using molecular dynamics simulations with a deep learning-based interatomic potential energy model, we uncover the microscopic features responsible for soft clay-formation from ionic solid mixtures. We find that salt mixtures capable of forming molecular solid units on anion exchange, along with the slow kinetics of such reactions, are key to soft-clay formation. Molecular solid units serve as sites for shear transformation zones, and their inherent softness enables plasticity at low stress. Extended X-ray absorption fine structure spectroscopy confirms the formation of molecular solid units. A general strategy for creating soft clay-like materials from ionic solid mixtures is formulated.

25 ENERGY STORAGE↗
NASA NTRS2000

Fine-Scale Comparison of TOMS Total Ozone Data with Model Analysis of an Intense Midwestern Cyclone

High-resolution (approx. 40 km) along-track total column ozone data from the Total Ozone Mapping Spectrometer (TOMS) instrument are compared with a high-resolution mesoscale numerical model analysis of an intense cyclone in the Midwestern United States. Total ozone increased by 100 DU (nearly 38%) as the TOMS instrument passed over the associated tropopause fold region. Complex structure is seen in the meteorological fields and compares well with the total ozone observations. Ozone data support the meteorological analysis showing that stratospheric descent was confined to levels above approx. 600 hPa; significant positive potential vorticity at lower levels is attributable to diabetic processes. Likewise, meteorological fields show that two pronounced ozone streamers extending north and northeastward into Canada at high levels are not bands of stratospheric air feeding into the cyclone; one is a channel of exhaust downstream from the system, and the other apparently previously connected the main cyclonic circulation to a southward intrusion of polar stratospheric air and advected eastward as the cut-off cyclone evolved. Good agreement between small-scale features in the model output and total ozone data underscores the latter's potential usefulness in diagnosing upper tropospheric/lower stratospheric dynamics and kinematics.

Olsen, Mark A.↗
DOE OSTI2021

Tunable Broad Light Emission from 3D “Hollow” Bromide Perovskites through Defect Engineering

We report hybrid halide perovskites consisting of corner-sharing metal halide octahedra and small cuboctahedral cages filled with counter cations have proven to be prominent candidates for many high-performance optoelectronic devices. The stability limits of their three-dimensional perovskite framework are defined by the size range of the cations present in the cages of the structure. In some cases, the stability of the perovskite-type structure can be extended even when the counterions violate the size and shape requirements, as is the case in the so-called "hollow" perovskites. In this work, we engineered a new family of 3D highly defective yet crystalline "hollow" bromide perovskites with general formula (FA) 1-x (en) x (Pb) 1-0.7x (Br) 3-0.4x (FA = formamidinium (FA + ), en = ethylenediammonium (en 2+ ), x = 0-0.44). Pair distribution function analysis shed light on the local structural coherence, revealing a wide distribution of Pb-Pb distances in the crystal structure as a consequence of the Pb/Br-deficient nature and en inclusion in the lattice. By manipulating the number of Pb/Br vacancies, we finely tune the optical properties of the pristine FAPbBr 3 by blue shifting the band gap from 2.20 to 2.60 eV for the x = 0.42 en sample. A most unexpected outcome was that at x > 0.33 en incorporation, the material exhibits strong broad light emission (1% photoluminescence quantum yield (PLQY)) that is maintained after exposure to air for more than a year. This is the first example of strong broad light emission from a 3D hybrid halide perovskite, demonstrating that meticulous defect engineering is an excellent tool for customizing the optical properties of these semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

On the derivation of coseismic displacement fields using differential radar interferometry: The Landers earthquake

We present a map of the coseimic displacement field resulting from the Landers, California, June 28, 1992, earthquake derived using data acquired from an orbiting high-resolution radar system. We achieve results more accurate than previous space studies and similar in accuracy to those obtained by conventional field survey techniques. Data from the ERS 1 synthetic aperture radar instrument acquired in April, July, and August 1992 are used to generate a high-resolution, wide area map of the displacements. The data represent the motion in the direction of the radar line of sight to centimeter level precision of each 30-m resolution element in a 113 km by 90 km image. Our coseismic displacement contour map gives a lobed pattern consistent with theoretical models of the displacement field from the earthquake. Fine structure observed as displacement tiling in regions several kilometers from the fault appears to be the result of local surface fracturing. Comparison of these data with Global Positioning System and electronic distance measurement survey data yield a correlation of 0.96; thus the radar measurements are a means to extend the point measurements acquired by traditional techniques to an area map format. The technique we use is (1) more automatic, (2) more precise, and (3) better validated than previous similar applications of differential radar interferometry. Since we require only remotely sensed satellite data with no additioanl requirements for ancillary information. the technique is well suited for global seismic monitoring and analysis.

Zebker, Howard A.↗
DOE OSTI2021

Anharmonicity in partially filled skutterudites Yb x Co 4 Sb 12

Here, we report an experimental investigation of Yb filler ion dynamics in partially filled skutterudite samples Yb x Co 4 Sb 12 ( x = 0.26 and x = 0.4). From extended x-ray absorption fine structure (EXAFS) measurements at the Yb L 2 -edge, the mean-square displacements of the Yb fillers were extracted over a wide temperature range from 10 to 500 K. We found that the low-temperature dynamics of Yb fillers are described well using a harmonic oscillator approximation with Einstein temperatures of 70 ± 5 K for both samples. This finding is consistent with the observed low-energy phonon mode at 5.3(5) meV in the inelastic x-ray scattering (IXS) data. However, the temperature dependence deviates from the harmonic approximation at high temperatures due to significant cubic anharmonicity, which was revealed in the EXAFS cumulant analysis. Our study also demonstrates that complementary information on filler dynamics in skutterudites can be acquired using EXAFS and IXS.

36 MATERIALS SCIENCE↗
DOE OSTI2023

X-ray Absorption Spectroscopy Studies of a Molecular CO 2 -Reduction Catalyst Deposited on Graphitic Carbon Nitride

Metal-ligand complexes have been extensively explored as well-defined molecular catalysts in small molecule activation reactions such as carbon dioxide (CO 2 ) reduction. Many hybrid photocatalysts have been prepared by coupling such complexes with photoactive surfaces for use in solar CO 2 reduction. In this work, we employ X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies, density functional theory (DFT) and computational XANES modeling to interrogate the structure of a hybrid photocatalyst consisting of a macrocyclic cobalt complex deposited on graphitic carbon nitride (C 3 N 4 ). Results show that the cobalt complex binds on C 3 N 4 through surface OH or NH 2 groups. By refining the local geometry and binding sites of this well-defined molecular cobalt complex on C 3 N 4 , here we established an important benchmark for modeling a large class of molecular catalysts that can be adapted to in situ/operando studies and further enhanced by applying chemometrics-based approaches and machine learning methods of XANES data analysis.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Fine structure of low-energy H(+) in the nightside auroral region

Low-energy H(+) data with 6-s resolution from the retarding ion mass spectrometer instrument on Dynamics Explorer (DE) 1 have been analyzed to reveal the fine structure at middle altitudes of the nightside auroral region. A new method for deconvolving the energy-integrated count rate in the spin plane of the satellite has been used to derive the two-dimensional phase space density. A detailed analysis reveals an alternating conic-beam-conic pattern with the observed conics correlated with large earthward currents in the auroral region. The strong downward current (larger than 1 microamperes per sq m (equivalent value at ionosphere)) provides a free energy source for the perpendicular ion heating, that generates the ion conics with energies from several eV to tens of eV. The bowl shape distribution of the low-energy H(+) is caused by the extended perpendicular heating. The strong correlation between conics and large downward currents suggests that the current-driven electrostatic ion cyclotron wave is an appropriate candidate for the transverse heating mechanism.

Liu, Chao↗
DOE OSTI2022

Energetics of oxidation and formation of uranium mononitride

Uranium mononitride (UN) is an advanced nuclear fuel currently being considered for use in several generation IV fast and thermal neutron spectrum core designs, with additional applications to thermal and electric nuclear propulsion reactors. Here, to better understand the thermal behavior and thermodynamic stability of UN, we investigated the bulk thermal oxidation process and thermochemical reactions, including the enthalpy of oxidation and standard enthalpy of formation, by conducting thermalgravimetric analysis – differential scanning calorimetry coupled with mass spectrometry (TGA-DSC-MS), and high temperature transposed temperature drop and oxide melt drop solution calorimetry. The bulk oxidation of UN (containing a small amount of α-UN 1.5+x ) in air was found to follow a step-wise process characterized by consecutive oxidative reactions UN-UN 1.5+x -UO 2 → UO 2 -UO 3 —N k → UO 3 —N k → UO 3 → U 3 O 8 . TGA results support that the UO 2 – U 2 N 3+x passivating layer delays the onset of rapid bulk oxidation of UN in air up to 662 K. Synchrotron X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) analyses were performed to characterize UN and its final oxidized product. The standard enthalpy of formation (ΔH° f ) of UN was determined to be –144.4 ± 5.9 kJ/mol·atom, in good agreement with previously determined values from Pt encapsulation and bomb calorimetric experiments. Lastly, a negative linear correlation between ΔH° f and the N/U molar ratio was established based on the thermochemical data obtained in this work and previously reported enthalpies of formations of β-UN 1.5-x and α-UN 1.5+x .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2003

Balloon Borne Arc-Second Pointer Feasibility Study

For many years scientists have been utilizing stratospheric balloons as low-cost platforms on which to conduct space science experiments. A major hurdle in extending the range of experiments for which these vehicles are useful has been the imposition of the gondola dynamics on the accuracy with which an instrument can be kept pointed at a celestial target. A significant number of scientists have sought the ability to point their instruments with jitter in the arc-second range. This paper presents the design and analysis of a stratospheric balloon borne pointing system that is able to meet this requirement. The foundation for a high fidelity controller simulation is presented. The flexibility of the flight train is represented through generalized modal analysis. A multiple controller scheme is introduced for coarse and fine pointing. Coarse azimuth pointing is accomplished by an established pointing system, with extensive flight history, residing above the gondola structure. A pitch-yaw gimbal mount is used for fine pointing, providing orthogonal axes when nominally on target. Fine pointing actuation is from direct drive dc motors, eliminating backlash problems. An analysis of friction nonlinearities and a demonstration of the necessity in eliminating static fiction are provided. A unique bearing hub design is introduced that eliminates static fiction from the system dynamics. A control scheme involving linear accelerometers for enhanced disturbance rejection is also presented. Results from a linear analysis of the total system and the high fidelity simulation are given. This paper establishes that the proposed control strategy can be made robustly stable with significant design margins. Also demonstrated is the efficacy of the proposed system in rejecting disturbances larger than those considered realistic. Finally, we see that sub arc-second pointing stability can be achieved for a large instrument pointing at an inertial target.

Ward, Philip R.↗
NASA NTRS2006

Demonstration of a Balloon Borne Arc-Second Pointer Design

Many designs for utilizing stratospheric balloons as low-cost platforms on which to conduct space science experiments have been proposed throughout the years. A major hurdle in extending the range of experiments for which these vehicles are useful has been the imposition of the gondola dynamics on the accuracy with which an instrument can be kept pointed at a celestial target. A significant number of scientists have sought the ability to point their instruments with jitter in the arc-second range. This paper presents the design and analysis of a stratospheric balloon borne pointing system that is able to meet this requirement. The test results of a demonstration prototype of the design with similar ability are also presented. Discussion of a high fidelity controller simulation for design analysis is presented. The flexibility of the flight train is represented through generalized modal analysis. A multiple controller scheme is utilized for coarse and fine pointing. Coarse azimuth pointing is accomplished by an established pointing system, with extensive flight history, residing above the gondola structure. A pitch-yaw gimbal mount is used for fine pointing, providing orthogonal axes when nominally on target. Fine pointing actuation is from direct drive dc motors, eliminating backlash problems. An analysis of friction nonlinearities and a demonstration of the necessity in eliminating static friction are provided. A unique bearing hub design is introduced that eliminates static friction from the system dynamics. A control scheme involving linear accelerometers for enhanced disturbance rejection is also presented. Results from a linear analysis of the total system and the high fidelity simulation are given. Results from a generalized demonstration prototype are presented. Commercial off-the-shelf (COTS) hardware was used to demonstrate the efficacy and performance of the pointer design for a mock instrument. Sub-arcsecond pointing ability from a ground hang test setup is shown from the testing results. This paper establishes that the proposed control strategy can be made robustly stable with significant design margins. Also demonstrated is the efficacy of the proposed system in rejecting disturbances larger than those considered realistic. The system is implemented and demonstrates sub arc second pointing ability using COTS hardware. Finally, we see that sub arc-second pointing stability can be achieved for a large instrument pointing at an inertial target.

DeWeese, Keith D.↗
DOE OSTI2021

Promoting Atomically Dispersed MnN 4 Sites via Sulfur Doping for Oxygen Reduction: Unveiling Intrinsic Activity and Degradation in Fuel Cells

Carbon supported and nitrogen coordinated single Mn site catalysts (Mn-N-C) catalysts are the most desirable platinum group metal (PGM)-free cathode catalysts for proton exchange membrane fuel cells (PEMFCs) due to their insignificant Fenton reactions (vs. Fe), earth abundances (vs. Co) and encouraging activity and stability. However, current Mn-N-C catalysts suffer from high over-potential due to low intrinsic activity and less dense MnN 4 sites. Herein, we present sulfur-doped Mn-N-C catalyst (Mn-N-C-S) synthesized through an effective adsorption-pyrolysis process. Using electron microscopy and X-ray absorption spectroscopy (XAS) techniques, we verify the uniform dispersion of MnN 4 sites and confirm the effect of S doping on the Mn-N coordination. The Mn-N-C-S catalyst exhibits a favorable oxygen reduction reaction (ORR) activity in acidic media relative to the S-free Mn-N-C catalyst. The corresponding membrane electrode assembly (MEA) generated a remarkable performance with a peak power density of 500 mW cm -2 under a realistic H 2 /air environment. The constant voltage tests of fuel cells confirm the much-enhanced stability of the Mn-N-C-S catalyst compared to the Fe-N-C and Fe-N-C-S catalysts. The electron microscopy and Fourier transform XAS analysis provide insights into catalyst degradation associated with Mn oxidation and agglomeration. The theoretical calculation elucidates that the promoted ORR activity is mainly attributed to the spatial effect stemmed from the repulsive interaction between the ORR intermediates and adjacent S do-pants.

25 ENERGY STORAGE↗
NASA NTRS2019

Persistent Quasi-Periodic Pulsations During a Large X-Class Solar Flare

Solar flares often display pulsating and oscillatory signatures in the emission, known as quasi-periodic pulsations (QPP). QPP are typically identified during the impulsive phase of flares, yet in some cases, their presence is detected late into the decay phase. Here, we report extensive fine structure QPP that are detected throughout the large X8.2 flare from 2017 September 10. Following the analysis of the thermal pulsations observed in the Geostationary Operational Environmental Satellite/X-ray sensor and the 131 Å channel of Solar Dynamics Observatory/Atmospheric Imaging Assembly, we find a pulsation period of ~65 s during the impulsive phase followed by lower amplitude QPP with a period of ~150 s in the decay phase, up to three hours after the peak of the flare. We find that during the time of the impulsive QPP, the soft X-ray source observed with the Reuven Ramaty High Energy Solar Spectroscopic Imager rapidly rises at a velocity of approximately 17 km/s following the plasmoid/coronal mass ejection eruption. We interpret these QPP in terms of a manifestation of the reconnection dynamics in the eruptive event. During the long-duration decay phase lasting several hours, extended downward contractions of collapsing loops/plasmoids that reach the top of the flare arcade are observed in EUV. We note that the existence of persistent QPP into the decay phase of this flare are most likely related to these features. The QPP during this phase are discussed in terms of magnetohydrodynamic wave modes triggered in the post-flaring loops.

Hayes, Laura A.↗
NASA NTRS1987

EXAFS: New tool for study of battery and fuel cell materials

Extended X ray absorption fine structure (EXAFS) is a powerful technique for probing the local atomic structure of battery and fuel cell materials. The major advantages of EXAFS are that both the probe and the signal are X rays and the technique is element selective and applicable to all states of matter. This permits in situ studies of electrodes and determination of the structure of single components in composite electrodes, or even complete cells. EXAFS specifically probes short range order and yields coordination numbers, bond distances, and chemical identity of nearest neighbors. Thus, it is ideal for structural studies of ions in solution and the poorly crystallized materials that are often the active materials or catalysts in batteries and fuel cells. Studies on typical battery and fuel cell components are used to describe the technique and the capability of EXAFS as a structural tool in these applications. Typical experimental and data analysis procedures are outlined. The advantages and limitations of the technique are also briefly discussed.

Mcbreen, James↗
NASA NTRS1992

Sudbury project (University of Muenster-Ontario Geological Survey): New investigations on Sudbury breccia

Sudbury breccias occur as discordant dike breccias within the footwall rocks of the Sudbury structure, which is regarded as the possible remnant of a multiring basin. Exposures of Sudbury breccias in the North Range are known up to a radial distance of 60-80 km from the Sudbury Igneous Complex (SIC). The breccias appear more frequent within a zone of 10 km adjacent to the SIC and a further zone located about 20-33 km north of the structure. From differences in the structure of the breccias, as for example the size of the breccia dikes, contact relationships between breccia and country rock as well as between different breccia dikes, fragment content, and fabric of the ground mass, as seen in this section, the Sudbury Breccias have been classified into four different types. (1) Early breccias with a clastic/crystalline matrix comprise small dikes ranging in size from approx. 1 cm to max. 20 cm. (2) Polymict breccias with a clastic matrix represent the most common type of Sudbury breccia. The thickness of the dikes varies from several tens of centimeters to a few meters but can also extend to more than 100 m in the case of the largest known breccia dike. Contacts with country rock are sharp or gradational. Heterogenous matrix consisting of a fine-grained rock flour displays nonoriented textures as well as extreme flow lines. Chemical analysis substantiates at least some mixing with allochthonous material. (3) Breccias with a crystalline matrix are a subordinate type of Sudbury breccia. According to petrographical and chemical differences, three subtypes have been separated. (4) Late breccias with a clastic matrix are believed to represent the latest phase of brecciation. Two subtypes have been distinguished due to differences in the fragment content.

Mueller-Mohr, V.↗
DOE OSTI2020

Enabling high rate capability, low internal resistance, and excellent cyclability for vanadium redox flow batteries utilizing ultrafast laser-structured graphite felt

The electrochemical performance of vanadium redox flow batteries (VRFBs) was enhanced via laser-patterned graphite felt (GF) electrodes. The laser-structured GF electrodes engineered via preparing a series of well-ordered microscopic channel structures with an average width of 200 μm, creating a three-dimensional carbon framework. The ultrafast laser patterning increased the porosity by 10%, as compared to pristine electrode. The analysis of the overpotential distribution using electrochemical impedance spectroscopy revealed that the electrode polarization involving charge transfer and diffusion resistance is strongly alleviated with the aid of carbon micro-perforation. The advanced design of laser-structured GF electrode also exhibits high rate capability, low internal resistance, and excellent cyclability. The improved performance was attributed to the synergistic effect involving (i) high electrochemically active surface area for rapid electrochemical reactions (i.e., V(II)/V(III) and V(IV)/V(V) redox couples) and (ii) excellent transport properties for facile electron/ion/species transport. The micro-scale channels created with the laser-ablation technique act as capillary structures and enabled homogeneous and rapid wetting of GF electrodes as formulated with the classical Washburn equation. The VRFB equipped with the laser-structured GF electrodes delivered a high discharge capacity with exceptional capacity retention upon extended cycling (>84.9%). In conclusion, accordingly, the design of laser-structured electrode paves the pathway towards finely tuning the electrode internal microstructure for improved cyclability, durability, and capacity retention in various electrochemical energy storage/conversion devices (e.g. all-vanadium redox flow batteries).

25 ENERGY STORAGE↗
NASA NTRS1992

Far-infrared observations of M17SW - The clumpy structure of the photodissociation region

Forbidden O I 63-micron and forbidden Si II 35-micron fine-structure line emission in M17SW was mapped, and the intensities of the forbidden O I 63 and 146 microns, forbidden Si II 35 microns, and forbidden C II 158 microns were measured at four positions. New 50- and 100-micron continuum maps of the M17SW cloud at comparable resolution to the FIR line observations are presented. Analysis in terms of a homogeneous model yields an incident UV field of 56,000 habings, a density of 30,000 cu cm, and a temperature of about 300 K for the atomic gas. It is concluded that the M17SW photodissociation region is clumpy in nature. The observed forbidden Si II and high-J CO imply the presence of high-density clumps. The clumps dominate the emission in the forbidden O I, Si II, and high-level CO lines, while the forbidden C II, C I, and low-level CO arise mostly in the interclump gas. The extended (about 15 pc) forbidden C II and forbidden C I emission is attributed to the halo gas.

Meixner, Margaret↗