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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Parametric modeling of low-frequency water-vapor-induced tropospheric path length fluctuations

Detailed wet tropospheric fluctuation information is presented in support of proposals to search for gravitational waves in ultra-precise Doppler data. The similarities between the solar wind and tropospheric effects on apparent signal path length are used to hypothesize a parametric model for low-frequency wet tropospheric path length fluctuation. Experimental observations of wet tropospheric signal delay fluctuations are interpreted as confirmation of this parametric form. The model is used to suggest the appropriate conditions for collection of experimental tropospheric fluctuation data.

Berman, A. L.↗
DOE OSTI2021

Resolving Chemical and Spatial Heterogeneities at Complex Electrochemical Interfaces in Li-Ion Batteries

The high specific capacities of Ni-rich transition metal oxides have garnered immense interest for improving the energy density of Li-ion batteries (LIBs). Despite the potential of these materials, Ni-rich cathodes suffer from interfacial instabilities that lead to crystallographic rearrangement of the active material surface as well as the formation of a cathode electrolyte interphase (CEI) layer on the composite during electrochemical cycling. While changes in crystallographic structure can be detected with diffraction-based methods, probing the chemistry of the disordered, heterogeneous CEI layer is challenging. In this work, we use a combination of ex situ solid-state nuclear magnetic resonance (SSNMR) spectroscopy and X-ray photoemission electron microscopy (XPEEM) to provide chemical and spatial information, on the nanometer length scale, on the CEI deposited on LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) composite cathode films. XPEEM elemental maps offer insight into the lateral arrangement of the electrolyte decomposition products that comprise the CEI and paramagnetic interactions (assessed with electron paramagnetic resonance (EPR) and relaxation measurements) in 13 C SSNMR provide information on the radial arrangement of the CEI from the NMC811 particles outward. Using this approach, here we find that LiF, Li 2 CO 3 , and carboxy-containing structures are directly appended to NMC811 active particles, whereas soluble species detected during in situ 1 H and 19 F solution NMR experiments (e.g., alkyl carbonates, HF, and vinyl compounds) are randomly deposited on the composite surface. We show that the combined approach of ex situ SSNMR and XPEEM, in conjunction with in situ solution NMR, allows spatially-resolved, molecular-level characterization of paramagnetic surfaces and new insights into electrolyte oxidation mechanisms in porous electrode films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Harnessing Neural Networks for Elucidating X-ray Absorption Structure–Spectrum Relationships in Amorphous Carbon

Improved understanding of structural and chemical properties through local experimental probes, such as X-ray absorption near-edge structure (XANES) spectroscopy, is crucial for the understanding and design of functional materials. In recent years, significant advancements have been made in the development of data science approaches for the automated interpretation of XANES structure–spectrum relationships. However, existing studies have primarily focused on crystalline solids and small molecules, while fewer efforts have been devoted to disordered systems. Thus, in this work, we demonstrate the development of neural network models for predicting and interpreting XANES spectra of amorphous carbon (a-C) from local structural descriptors. Comparison between different structural descriptors expectedly shows that the inclusion of both bond length and bond angle information is necessary for an accurate prediction of the spectra. Among the descriptors considered in this work, we find that the local many-body tensor representation yields the highest accuracy and greatest interpretability so that it can be leveraged to understand the importance of structural motifs in determining XANES spectra. Furthermore, we also discuss performance of neural network models for predicting both local structure features, such as bond lengths and bond angles, and global chemical composition, such as the sp:sp 2 :sp 3 ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Accelerating high-strain continuum-scale brittle fracture simulations with machine learning

Failure in brittle materials under dynamic loading conditions is a result of the propagation and coalescence of microcracks. Simulating this discrete crack evolution at the continuum level is computationally expensive or, in some cases, intractable, resulting in the need to make broad assumptions or neglect key physics. In this work, we have developed an approach using machine learning that overcomes the current inability to represent meso-scale physics at the macro-scale. Our approach leverages damage and stress data from a computationally expensive high-fidelity model that explicitly resolves microcrack behavior to build an inexpensive machine learning emulator. Once trained, the machine learning emulator is used to predict the evolution of crack length statistics, which then informs a continuum-scale constitutive model. This results in a significant speed-up of the workflow by four orders of magnitude. Both the machine learning emulator and the continuum-scale model are validated against the high-fidelity model and experimental data, respectively, showing excellent agreement. There are two key findings. The first is that we can reduce the dimensionality of the problem, establishing that the machine learning emulator only needs the length of the longest crack and one of the maximum stress components to capture the necessary physics. Another compelling finding is that the emulator can be trained in one experimental setting and transferred successfully to predict behavior in a different setting.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Screw dislocation impingement and slip transfer at fcc-bcc semicoherent interfaces

Understanding of dislocation-interface interactions at the atomistic level could provide useful insights into the mechanisms behind slip transfer, a key information for higher length-scale formulations. Here, a systematic study of screw dislocation impingement on both Fe/Al and Fe/Cu interfaces with Kurdjumov-Sachs orientation relationship has been carried out using atomistic simulations. For the “strong” Fe/Al interface, there is appreciable dislocation delocalization, in which the change in dislocation content provided by Nye tensor analysis. Interestingly, the delocalization is significant enough that large simulation cells must be employed in order to avoid boundary effects. When the impinging dislocations are far away from the boundaries, the large accumulation of shear strains nearby the impinging dislocations at the interface causes dislocation nucleation/emission at these places. While for the “weak” Fe/Cu interface, the dislocation delocalization at the interface is notably long-range, extending more than 20 nm away from where the initial dislocations entered the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Infrared Near-Field Spectroscopy of Gold Nanotriangle Fabry-Pérot Resonances

Here, in this work, we characterize the near-field response of individual gold nanotriangles over a broad, visible-to-infrared, spectral region (200–1500 meV) using high-resolution electron energy-loss spectroscopy (EELS) performed inside of a scanning transmission electron microscope (STEM). We begin by experimentally imaging the spatial and spectral extent of each nanotriangle’s plasmonic Fabry-Pérot modes and measuring the evolution of their resonance energies with increasing edge length; thereby providing detailed information on infrared plasmon dephasing times and dispersion relations. Numerical electromagnetic simulations of the electron probe are used to interpret these experimental results and to compare the near-field electromagnetic enhancement factors of gold nanotriangles and nanorods of equal resonant energy. Taken together, this combined experimental and theoretical study provides unique insights relevant to designing noble metal plasmonic nanoparticle systems for solar energy harvesting and sensing applications in the near- and mid-infrared.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

PARP1-HPF1 structure and dynamics on nicked DNA suggest a mechanism for acute and localized ADP-ribosylation

PARP1 detection of DNA strand breaks allosterically leads to PARP1 synthesis of poly(ADP-ribose) modifications that signal DNA damage. HPF1 engages activated PARP1 to control modification site selection. Understanding of the mechanism of DNA break detection and catalytic activation is incomplete, due largely to limited structural information for full-length PARP1. Here, single-particle cryo-EM provides views of the full complement of PARP1 domains engaging a DNA single-strand break in the presence of HPF1 and a fragment of binding partner Timeless. Cryo-EM, single-molecule DNA dynamics, and small-angle X-ray scattering analysis indicate that PARP1 remains dynamic even when the multi-domain structure is organized on a DNA break, with the minimal catalytic region displaying high mobility relative to domains engaging damage. We propose that the organization of PARP1 domains on a DNA break releases a tethered, constitutively active catalytic region to modify molecules in a radius surrounding the DNA break site.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Mesoscale structural gradients in human tooth enamel

The outstanding mechanical and chemical properties of dental enamel emerge from its complex hierarchical architecture. An accurate, detailed multiscale model of the structure and composition of enamel is important for understanding lesion formation in tooth decay (dental caries), enamel development (amelogenesis) and associated pathologies (e.g., amelogenesis imperfecta or molar hypomineralization), and minimally invasive dentistry. Although features at length scales smaller than 100 nm (individual crystallites) and greater than 50 µm (multiple rods) are well understood, competing field of view and sampling considerations have hindered exploration of mesoscale features, i.e., at the level of single enamel rods and the interrod enamel (1 to 10 µm). Here, we combine synchrotron X-ray diffraction at submicrometer resolution, analysis of crystallite orientation distribution, and unsupervised machine learning to show that crystallographic parameters differ between rod head and rod tail/interrod enamel. This variation strongly suggests that crystallites in different microarchitectural domains also differ in their composition. Thus, we use a dilute linear model to predict the concentrations of minority ions in hydroxylapatite (Mg 2+ and CO 3 2- /Na + ) that plausibly explain the observed lattice parameter variations. While differences within samples are highly significant and of similar magnitude, absolute values and the sign of the effect for some crystallographic parameters show interindividual variation that warrants further investigation. In conclusion, by revealing additional complexity at the rod/interrod level of human enamel and leaving open the possibility of modulation across larger length scales, these results inform future investigations into mechanisms governing amelogenesis and introduce another feature to consider when modeling the mechanical and chemical performance of enamel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Paramagnon dispersion and damping in doped Na x Ca 2 – x CuO 2 Cl 2

Here, using resonant inelastic x-ray scattering, we measure the paramagnon dispersion and damping of undoped, antiferromagnetic Ca 2 CuO 2 Cl 2 as well as doped, superconducting Na x Ca 2–x CuO 2 Cl 2 . Our estimation of the spin-exchange parameter and width of the paramagnon peak at the zone boundary X=(0.5, 0) confirms that no simple relation can be drawn between these parameters and the critical temperature T c . Consistently with other cuprate compounds, we show that upon doping there is a slight softening at (0.25,0) but not at the zone boundary X. In combination with these measurements we perform calculations of the dynamical spin structure factor of the one-band Hubbard model using cluster dynamical mean-field theory. The calculations are in excellent agreement with the experiment in the undoped case, both in terms of energy position and width. While the increase in width is also captured upon doping, the dynamical spin structure factor shows a sizable softening at X, which provides insightful information on the length-scale of the spin fluctuations in doped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Arginine off-kilter: guanidinium is not as planar as restraints denote

Crystallographic refinement of macromolecular structures relies on stereochemical restraints to mitigate the typically poor data-to-parameter ratio. For proteins, each amino acid has a unique set of geometry restraints which represent stereochemical information such as bond lengths, valence angles, torsion angles, dihedrals and planes. It has been shown that the geometry in refined structures can differ significantly from that present in libraries; for example, it was recently reported that the guanidinium moiety in arginine is not symmetric. In this work, the asymmetry of the N ∊ —C ζ —N η1 and N ∊ —C ζ —N η2 valence angles in the guanidinium moiety is confirmed. In addition, it was found that the C δ atom can deviate significantly (more than 20°) from the guanidinium plane. This requires the relaxation of the planar restraint for the C δ atom, as it otherwise causes the other atoms in the group to compensate by distorting the guanidinium core plane. A new set of restraints for the arginine side chain have therefore been formulated, and are available in the software package Phenix , that take into account the asymmetry of the group and the planar deviation of the C δ atom. This is an example of the need to regularly revisit the geometric restraint libraries used in macromolecular refinement so that they reflect the best knowledge of the structural chemistry of their components available at the time.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Optical Fiber Sensor Technology Development and Field Validation for Distribution Transformer and Other Grid Asset Health Monitoring

Power transformers are critical pieces of infrastructure in the electric grid that are both extremely expensive and difficult to replace. These transformers often have long lead times for replacement, and failures can create long service disruptions. This project has developed a new suite of sensors designed to give early warning of the impending failure of these important power transformers before it is too late and a major failure occurs. By using novel fiber optic sensors instead of conventional existing technologies, we are able to measure transformer characteristics indicative of impending failures in ways that were not previously possible. These new optical fiber-based sensors are completely immune to the strong magnetic fields present in power transformers, as well as being capable of using distributed measurement techniques. Distributed measurement techniques enable the fiber to return information all along its length as opposed to only collecting data at a single point; as would a thermocouple or standard pressure sensor.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Using CRISPR/Cas13a technologies to detect miRNA [DOE SULI Internship Report]

Micro ribonucleic acids (miRNA) give our immune systems the ability to recognize viruses and other pathogens by their complementary single-stranded RNA (ssRNA) produced in the reproduction of the pathogen in our cells. When miRNA of a specific sequence is detected in a cell sample, it can be assumed that the immune system is activated and attempting to track down the infection. This pathway can be utilized to diagnose infection from a pathogen before the individual even develops symptoms, aiding in early disease detection and proper treatment. One of the ways that we can detect miRNA is through an assay of clustered regularly interspaced short palindromic repeats or “CRISPR” and the bacterial protein Cas13a. This report details discoveries made while attempting to optimize this assay for miRNA detection. After looking at several different factors within the assay, it was determined that some factors, such as reporter type and metallic ion concentration, are more impactful on the overall assay sensitivity than other factors, such as the overall concentration of Cas13a, CRISPR RNA (crRNA), or ssRNA reporter. It was also discovered that different sequences with different lengths require renewed optimization efforts, as each target has a unique binding affinity determined by the sequence length and composition. This information is crucial in the development of point of care molecular detection devices as they become sensitive enough to identify pathogens before they spread.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

VHF/UHF technique for the determination of the columnar electron contents of the plasmasphere and of the protonosphere using geostationary satellite transmission: Observations during magnetic storms

Measurements of the total electron content of the plasmasphere up to geostationary heights were made using the beacon transmitters aboard the satellite ATS-3. The technique employed is a combination of the phase-path length difference and the Faraday rotation angle methods. Such a combination permits very accurate determination of the integration constant necessary to convert phase-path length difference data into information about the absolute value of the columnar content.

Almeida, O. G.↗
NASA NTRS1973

On the error probability of general tree and trellis codes with applications to sequential decoding

An upper bound on the average error probability for maximum-likelihood decoding of the ensemble of random binary tree codes is derived and shown to be independent of the length of the tree. An upper bound on the average error probability for maximum-likelihood decoding of the ensemble of random L-branch binary trellis codes of rate R = 1/n is derived which separates the effects of the tail length T and the memory length M of the code. It is shown that the bound is independent of the length L of the information sequence. This implication is investigated by computer simulations of sequential decoding utilizing the stack algorithm. These simulations confirm the implication and further suggest an empirical formula for the true undetected decoding error probability with sequential decoding.

Johannesson, R.↗
NASA NTRS1990

Extraction of lead and ridge characteristics from SAR images of sea ice

Image-processing techniques for extracting the characteristics of lead and pressure ridge features in SAR images of sea ice are reported. The methods are applied to a SAR image of the Beaufort Sea collected from the Seasat satellite on October 3, 1978. Estimates of lead and ridge statistics are made, e.g., lead and ridge density (number of lead or ridge pixels per unit area of image) and the distribution of lead area and orientation as well as ridge length and orientation. The information derived is useful in both ice science and polar operations for such applications as albedo and heat and momentum transfer estimates, as well as ship routing and offshore engineering.

Vesecky, John F.↗
NASA NTRS2008

Integrated Performance of Next Generation High Data Rate Receiver and AR4JA LDPC Codec for Space Communications

Low-density parity-check (LDPC) codes are the state-of-the-art in forward error correction (FEC) technology that exhibits capacity approaching performance. The Jet Propulsion Laboratory (JPL) has designed a family of LDPC codes that are similar in structure and therefore, leads to a single decoder implementation. The Accumulate-Repeat-by-4-Jagged- Accumulate (AR4JA) code design offers a family of codes with rates 1/2, 2/3, 4/5 and lengths 1024, 4096, 16384 information bits. Performance is less than one dB from capacity for all combinations.Integrating a stand-alone LDPC decoder with a commercial-off-the-shelf (COTS) receiver faces additional challenges than building a single receiver-decoder unit from scratch. In this work, we outline the issues and show that these additional challenges can be over-come by simple solutions. To demonstrate that an LDPC decoder can be made to work seamlessly with a COTS receiver, we interface an AR4JA LDPC decoder developed on a field-programmable gate array (FPGA) with a modern high data rate receiver and mea- sure the combined receiver-decoder performance. Through optimizations that include an improved frame synchronizer and different soft-symbol scaling algorithms, we show that a combined implementation loss of less than one dB is possible and therefore, most of the coding gain evidence in theory can also be obtained in practice. Our techniques can benefit any modem that utilizes an advanced FEC code.

Cheng, Michael K.↗
NASA NTRS2023

Unusually Long Path Length for a Nearly Scatter-Free Solar Particle Event Observed By Solar Orbiter at 0.43 au

Context. After their acceleration and release at the Sun, solar energetic particles (SEPs) are injected into the interplanetary medium and are bound to the interplanetary magnetic field (IMF) by the Lorentz force. The expansion of the IMF close to the Sun focuses the particle pitch-angle distribution, and scattering counteracts this focusing. Solar Orbiter observed an unusual solar particle event on 9 April 2022 when it was at 0.43 astronomical units (au) from the Sun. Aims. We show that the inferred IMF along which the SEPs traveled was about three times longer than the nominal length of the Parker spiral and provide an explanation for this apparently long path. Methods. We used velocity dispersion analysis (VDA) information to infer the spiral length along which the electrons and ions traveled and infer their solar release times and arrival direction. Results. The path length inferred from VDA is approximately three times longer than the nominal Parker spiral. Nevertheless, the pitch-angle distribution of the particles of this event is highly anisotropic, and the electrons and ions appear to be streaming along the same IMF structures. The angular width of the streaming population is estimated to be approximately 30 degrees. The highly anisotropic ion beam was observed for more than 12 h. This may be due to the low level of fluctuations in the IMF, which in turn is very probably due to this event being inside an interplanetary coronal mass ejection The slow and small rotation in the IMF suggests a flux-rope structure. Small flux dropouts are associated with very small changes in pitch angle, which may be explained by different flux tubes connecting to different locations in the flare region. Conclusions. The unusually long path length along which the electrons and ions have propagated virtually scatter-free together with the short-term flux dropouts offer excellent opportunities to study the transport of SEPs within interplanetary structures. The 9 April 2022 solar particle event offers an especially rich number of unique observations that can be used to limit SEP transport models.

Robert F. Wimmer-Schweingruber↗