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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Scanning Electrochemical and Photoelectrochemical Microscopy on Finder Grids: Toward Correlative Multitechnique Imaging of Surfaces

Scanning electrochemical microscopy (SECM) is a powerful technique for mapping surface reactivity and investigating heterogeneous processes on the nanoscale. Despite significant advances in high-resolution SECM and photo-SECM imaging, they cannot provide atomic scale structural information about surfaces. By correlating the SECM images with atomic scale structural and bonding information obtained by transmission electron microscopy (TEM) techniques with one-to-one correspondence, one can elucidate the nature of the active sites and understand the origins of heterogeneous surface reactivity. Here, to enable multitechnique imaging of the same nanoscale portion of the electrode surface, we develop a methodology for using a TEM finder grid as a conductive support in SECM and photo-SECM experiments. In this paper, we present the results of our first nanoscale SECM and photo-SECM experiments on carbon TEM grids, including imaging of semiconductor nanorods.

14 SOLAR ENERGY↗
DOE OSTI2022

Cryo-electron Microscopy of Adeno-associated Virus

Adeno-associated virus (AAV) has a single-stranded DNA genome encapsidated in a small icosahedrally symmetric protein shell with 60 subunits. AAV is the leading delivery vector in emerging gene therapy treatments for inherited disorders, so its structure and molecular interactions with human hosts are of intense interest. A wide array of electron microscopic approaches have been used to visualize the virus and its complexes, depending on the scientific question, technology available, and amenability of the sample. Approaches range from subvolume tomographic analyses of complexes with large and flexible host proteins to detailed analysis of atomic interactions within the virus and with small ligands at resolutions as high as 1.6 Å. Analyses have led to the reclassification of glycan receptors as attachment factors, to structures with a new-found receptor protein, to identification of the epitopes of antibodies, and a new understanding of possible neutralization mechanisms. AAV is now well-enough characterized that it has also become a model system for EM methods development. Heralding a new era, cryo-EM is now also being deployed as an analytic tool in the process development and production quality control of high value pharmaceutical biologics, namely AAV vectors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Measurement of femtosecond dynamics of ultrafast electron beams through terahertz compression and time-stamping

Visualizing ultrafast dynamics at the atomic scale requires time-resolved characterization with femtosecond temporal resolution. For fully relativistic electron bunch probes, existing techniques for single-shot ultrafast electron diffraction (UED) are limited by the achievable electron probe bunch length, charge, and timing jitter. We present the first experimental demonstration of dual-fed THz-driven compression and time-stamping that enables electron probes with improved temporal resolution. This technique utilizes two counter-propagating quasi-single-cycle THz pulses generated from two OH-1 organic crystals coupled into an optimized THz compressor structure. We demonstrate electron bunch compression and time-of-arrival jitter suppression by a factor of 3 paving the way toward unique opportunities for UED time-resolved measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1982

Formation of the O I resonance triplet and intercombination doublet in the solar chromosphere

Spectrum synthesis calculations are presented for the O I resonance triplet at 1304 A and the intercombination doublet at 1358 A for the solar atmosphere and several variants, allowing for triplet fluorescence by the Ly-beta emission of H I. Profiles, synthesized from a seven-level plus continuum O I atom are compared to observations taken with the high-resolution spectrometer on OSO 8. It is found that the O I triplet emission is dominated by the Ly-beta fluorescence and that the agreement between observations and profiles computed with current chromospheric models is much improved over earlier studies.

Skelton, D. L.↗
NASA NTRS1993

Long-slit ultraviolet spectroscopy of Comet Austin (1990 V)

The spatial distributions of the brightest features in the far-UV spectrum of Comet Austin were measured, and it is found that they are generally similar to those found for Comet Halley during two rocket observations in 1986. As in Halley, the CO profile can be fit to a radial outflow profile for a source whose size is smaller than the instrumental spatial resolution. Neither the shape nor the magnitude of the extended atomic carbon profiles, however, can be satisfactorily explained by the photodissociation of CO. No evidence is found for an extended source of CO in the coma; thus, suggestions that the additional carbon can come directly from grains are difficult to accept since Austin is a low-dust comet. The presence of the O I 1356 A feature implies that there is a photoelectron excitation source in the coma. The measured O I 1304 A distribution is consistent with H2O being the dominant source of oxygen in the coma. The atomic sulfur profile matches that expected for a daughter product of relatively short-lived parents.

Sahnow, David J.↗
NASA NTRS1995

Airborne Astronomy with a 150 microns - 400 microns Heterodyne Spectrometer

This report summarizes work done under NASA Grant NAG2-753 awarded to the University of Colorado. The project goal was to build a far-infrared heterodyne spectrometer for NASA's Kuiper Airborne Observatory, and to use this instrument to observe atomic and molecular spectral lines from the interstellar medium. This goal was successfully achieved. Detections of particular note have been the 370 micron line of neutral atomic carbon, the 158 micron transition of ionized carbon, many of the high-J rotational lines of CO-12 and CO-13 between J=9-8 and J=22-21, the 119 micron and 163 micron rotational lines of OH, the 219 micron ground-state rotational line of H2D(+), and the 63 micron fine structure line of neutral atomic oxygen. All of these lines were observed at spectral resolutions exceeding 1 part in 10(exp 6) thereby allowing accurate line shapes and Doppler velocities to be measured.

Betz, A. L.↗
NASA NTRS1995

Airborne Astronomy with a 150 micron - 400 micron Heterodyne Spectrometer

This report summarizes work done under NASA Grant NAG2-753 awarded to the University of Colorado. The project goal was to build a far-infrared heterodyne spectrometer for NASA's Kuiper Airborne Observatory, and to use this instrument to observe atomic and molecular spectral lines from the interstellar medium. This goal was successfully achieved. Detections of particular note have been the 370 micron line of neutral atomic carbon, the 158 micron transition of ionized carbon, many of the high-J rotational lines of CO-12 and CO-13 between J=9-8 and J=22-21, the 119 micron and 163 micron rotational lines of OH, the 219 micron ground-state rotational line of H2D(+), and the 63 microns fine structure line of neutral atomic oxygen. All of these lines were observed at spectral resolutions exceeding 1 part in 10(exp 6), thereby allowing accurate line shapes and Doppler velocities to be measured.

Betz, A. L.↗
NASA NTRS2002

Charge Sharing and Charge Loss in a Cadmium-Zinc-Telluride Fine-Pixel Detector Array

Because of its high atomic number, room temperature operation, low noise, and high spatial resolution a Cadmium-Zinc-Telluride (CZT) multi-pixel detector is ideal for hard x-ray astrophysical observation. As part of on-going research at MSFC (Marshall Space Flight Center) to develop multi-pixel CdZnTe detectors for this purpose, we have measured charge sharing and charge loss for a 4x4 (750micron pitch), lmm thick pixel array and modeled these results using a Monte-Carlo simulation. This model was then used to predict the amount of charge sharing for a much finer pixel array (with a 300micron pitch). Future work will enable us to compare the simulated results for the finer array to measured values.

Gaskin, J. A.↗
NASA NTRS1999

Crystallization and preliminary X-ray diffraction analysis of restriction endonuclease EcoRII

Crystals of the restriction endonuclease EcoRII have been obtained by the vapor-diffusion technique in the presence of ammonium sulfate or polyethylene glycol. The best crystals were grown with ammonium sulfate as a precipitant. Crystals with dimensions of up to 0.6 x 0. 6 x 0.6 mm have been observed. The crystals diffract to about 4.0 A resolution at a cryo-temperature of 100 K using a rotating-anode X-ray source and a Rigaku R-AXIS IV imaging-plate detector. The space group has been determined to be either I23 or I2(1)3, with unit-cell parameters a = b = c = 160.3 A, alpha = beta = gamma = 90 degrees. The crystal asymmetric unit contains two protein molecules, and self-rotation function analysis shows a pseudo-twofold symmetry relating the two monomers. Attempts to improve the resolution of crystal diffraction and to search for heavy-atom derivatives are under way.

Deoxyribonucleases, Type II Site-Specific/chemistr↗
DOE OSTI2023

Heavy ion irradiation induced failure of gallium nitride high electron mobility transistors: effects of in-situ biasing

Abstract While radiation is known to degrade AlGaN/GaN high-electron-mobility transistors (HEMTs), the question remains on the extent of damage governed by the presence of an electrical field in the device. In this study, we induced displacement damage in HEMTs in both ON and OFF states by irradiating with 2.8 MeV Au 4+ ion to fluence levels ranging from 1.72 × 10 10 to 3.745 × 10 13 ions cm −2 , or 0.001–2 displacement per atom (dpa). Electrical measurement is done in situ , and high-resolution transmission electron microscopy (HRTEM), energy dispersive x-ray (EDX), geometrical phase analysis (GPA), and micro-Raman are performed on the highest fluence of Au 4+ irradiated devices. The selected heavy ion irradiation causes cascade damage in the passivation, AlGaN, and GaN layers and at all associated interfaces. After just 0.1 dpa, the current density in the ON-mode device deteriorates by two orders of magnitude, whereas the OFF-mode device totally ceases to operate. Moreover, six orders of magnitude increase in leakage current and loss of gate control over the 2-dimensional electron gas channel are observed. GPA and Raman analysis reveal strain relaxation after a 2 dpa damage level in devices. Significant defects and intermixing of atoms near AlGaN/GaN interfaces and GaN layer are found from HRTEM and EDX analyses, which can substantially alter device characteristics and result in complete failure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Direct Imaging of the Structural and Morphological Evolution of Epitaxial LiCoO 2 Films during Charge and Overcharge

The capacity decay of layered cathodes in high-voltage applications underscores the need to utilize accurate and precise techniques to understand the underlying mechanisms. Here, we use well-defined epitaxial LiCoO 2 (LCO) films on SrRuO 3 /SrTiO 3 (SRO/STO) with controlled orientations and defect structures along with in situ electrochemical atomic force microscopy to probe the structural and morphological evolutions during the charge and overcharge processes. We quantitatively show the morphological changes in both the reversible delithiation regime and the irreversible over-delithiation regime and correlate the overall electrochemical behaviors to atomic scale defect evolutions in the films. Further, we also observe a significantly lower charging capacity for LCO/SRO/STO(111) compared to that of LCO/SRO/STO(001) films of the same thickness, which is ascribed to different types of atomic scale defects formed during the film growth process. Our high- resolution scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS) studies reveal that the antiphase boundaries in LCO/SRO/STO(111) act as viable channels for Li migration but are more susceptible to irreversible phase transitions, which then block subsequent Li diffusion. The failure mechanisms developed here may provide insight into the design of future cathode materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Detection of atomic oxygen and further line assignments in the far-infrared stratospheric spectrum

Recent progress in high-resolution measurement of sub-millimeter and far-infrared emission in the stratosphere is reviewed. Attention is given to the results of recent balloon measurements of the minor stratospheric constituents in the spectral range 40-190 per cm. Emission spectra are presented for HCl; HF; and OH. Emission spectra were also obtained for atomic oxygen; hydrobromic acid; and hydroperoxyl radical. The possibility of detecting HO2 and H2O2 in the far-infrared is also briefly discussed.

Carli, B.↗
DOE OSTI2020

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks

Abstract Previous efforts to understand structure‐function relationships in high ionic conductivity materials for solid state batteries have predominantly relied on density functional theory (DFT‐) based ab initio molecular dynamics (MD). Such simulations, however, are computationally demanding and cannot be reasonably applied to large systems containing more than a hundred atoms. Here, an artificial neural network (ANN) is trained to accelerate the calculation of high accuracy atomic forces and energies used during such MD simulations. After carefully training a robust ANN for four and five element systems, nearly identical lithium ion diffusivities are obtained for Li 10 GeP 2 S 12 (LGPS) when benchmarking the ANN‐MD results with DFT‐MD. Applying the ANN‐MD approach, the effect of chlorine doping on the lithium diffusivity is calculated in an LGPS‐like structure and it is found that a dopant concentration of 1.3% maximizes ionic conductivity. The optimal concentration balances the competing consequences of effective atomic radii and dielectric constants on lithium diffusion and agrees with the experimental composition. Performing simulations at the resolution necessary to model experimentally relevant and optimal concentrations would be infeasible with traditional DFT‐MD. Systems that require a large number of simulated atoms can be studied more efficiently while maintaining high accuracy with the proposed ANN‐MD framework.

Rao, Karun K.↗
NASA NTRS2023

Advancing Solar and Heliospheric Science Through the Ongoing Development and Support of Atomic and Laboratory Plasma Physics

This paper outlines the necessity for the availability, accessibility, and expansion of atomic physics data and analysis tools for the meaningful interpretation of spectroscopic and polarimetric observations. As we move towards observing the Sun at higher spatio-temporal resolutions, and near-continuously at a range of wavelengths, it becomes critical to develop the appropriate atomic data and physics tools to facilitate scientific progress. We recommend the continued improvement and expansion of current databases to support the development of optically-thick/radiative transfer models, evaluate non-thermal and non-equilibrium ionization effects, and quantify uncertainties in atomic and molecular values. A critical longterm goal will require extending and strengthening collaborations across the atomic, solar/heliospheric, and laboratory plasma physics communities through the participation and training of early career scientists. We also recommend establishing funding for a centralized atomic physics resource made up of a comprehensive and user-oriented atomic database and modeling framework.

Y J Rivera↗
DOE OSTI2021

The O K -2 V spectrum of CO: the influence of the second core-hole

Using synchrotron radiation in the tender X-ray regime, a photoelectron spectrum showing the formation of single site double-core-hole pre-edge states, involving the K shell of the O atom in CO, has been recorded by means of high-resolution electron spectroscopy. The experimentally observed structures have been simulated, interpreted and assigned, employing state-of-the-art ab initio quantum chemical calculations, on the basis of a theoretical model, accounting for their so-called direct or conjugate character. Features appearing above the double ionization threshold have been reproduced by taking into account the strong mixing between multi-excited and continuum states. The shift of the σ* resonance below the double ionization threshold, in combination with the non-negligible contributions of multi-excited configurations in the final states reached, gives rise to a series of avoided crossings between the different potential energy curves.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Nanometer Scale Imaging to Develop Quantitative Descriptors of Bipolar Membrane Junction Structure

Swings in pH can be achieved by electrically polarizing a bipolar membrane (BPM) to drive water dissociation at the BPM junction for electrochemical conversion and separation processes. BPM junction design is critical to tailor performance for specific applications; however, characterization techniques capable of resolving the nanometer scale physical structure of the junction are limited. We present sample preparation, imaging, and analysis workflows that are adaptable to a variety of BPM junction architectures. Atomic force microscopy produces BPM junction images with nanometer scale lateral resolution for samples with and without a graphene oxide water dissociation catalyst in the junction. Subsequent image segmentation and analysis quantify line edge roughness and catalyst layer thickness as descriptors of junction structure. Comparison of pre- and post-electrodialysis junctions suggests electric field-induced alignment of catalyst particles during electrodialysis. This characterization workflow can inform manufacturing protocols, computational modeling, and failure mode analysis for next-generation BPMs.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1980

Atomic data for S IV and solar observations of the 3x/2/3p /2/P-3s3p/2/ /4/P multiplet

High resolution observations of intersystem lines of S IV near 1400 A are available from Skylab. These lines are potentially useful as density diagnostics for the solar atmosphere. Energy levels, transition probabilities and collision strengths have, therefore, been calculated for S IV, including the configurations 3x(2)3p, 3s3p(2), and 3s(2)3d. Line intensities and level populations have been calculated as a function of electron density. The calculated population of the 3s3p(2) (4)P(5/2) level is found to reach a pseudo-Boltzmann equilibrium at a density which is four times higher than is inferred from solar spectra and level population calculations of lighter ions such as O IV.

Bhatia, A. K.↗