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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

4D-STEM of Beam-Sensitive Materials

We report that a scanning electron nanobeam diffraction, or 4D-STEM (four-dimensional scanning transmission electron microscopy), is a flexible and powerful approach to elucidate structure from "soft" materials that are challenging to image in the transmission electron microscope because their structure is easily damaged by the electron beam. In a 4D-STEM experiment, a converged electron beam is scanned across the sample, and a pixelated camera records a diffraction pattern at each scan position. This four-dimensional data set can be mined for various analyses, producing maps of local crystal orientation, structural distortions, crystallinity, or different structural classes. Holding the sample at cryogenic temperatures minimizes diffusion of radicals and the resulting damage and disorder caused by the electron beam. The total fluence of incident electrons can easily be controlled during 4D-STEM experiments by careful use of the beam blanker, steering of the localized electron dose, and by minimizing the fluence in the convergent beam thus minimizing beam damage. This technique can be applied to both organic and inorganic materials that are known to be beam-sensitive; they can be highly crystalline, semicrystalline, mixed phase, or amorphous. One common example is the case for many organic materials that have a π-π stacking of polymer chains or rings on the order of 3.4-4.2 Å separation. If these chains or rings are aligned in some regions, they will produce distinct diffraction spots (as would other crystalline spacings in this range), though they may be weak or diffuse for disordered or weakly scattering materials. We can reconstruct the orientation of the π-π stacking, the degree of π-π stacking in the sample, and the domain size of the aligned regions. This Account summarizes illumination conditions and experimental parameters for 4D-STEM experiments with the goal of producing images of structural features for materials that are beam-sensitive. We will discuss experimental parameters including sample cooling, probe size and shape, fluence, and cameras. 4D-STEM has been applied to a variety of materials, not only as an advanced technique for model systems, but as a technique for the beginning microscopist to answer materials science questions. It is noteworthy that the experimental data acquisition does not require an aberration-corrected TEM but can be produced on a variety of instruments with the right attention to experimental parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Carbene Functionalization of Monolayer Tungsten Disulfide for Enhanced Quantum Emission

Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising materials for an array of applications, ranging from conventional field-effect transistors, photodetectors, and light-emitting diodes to their more recent use in quantum photonic technologies. Chemical functionalization of 2D TMDs with organic ligands and adlayers provides an additional means for customizing their electronic and optical properties. While many pathways have been reported for the chemical functionalization of 2D TMDs, their frequent reliance on solution-based methods results in limited control over adlayer thickness and coverage, thus hindering utility in high-performance applications. Here, in this study, we describe the vapor-phase functionalization of a 2D TMD with carbene ligands, specifically tungsten disulfide (WS 2 ) with N-heterocyclic carbenes (NHCs), resulting in molecularly smooth, thin, and uniform adlayers. Reacting NHCs with monolayer WS 2 reduces the broad photoluminescence background observed at cryogenic temperatures by 58%, which facilitates the detection of single-photon emitters from strained monolayer WS 2 , as indicated by second order correlation values ( g (2) ) as low as 0.17 ± 0.07. Chemical characterization coupled with density functional theory calculations suggests that the NHC adlayer has a dual defect-passivation and doping effect on monolayer WS 2 that results in enhanced single-photon emission. Overall, this study establishes vapor-phase carbene functionalization as a homogeneous surface modification scheme for tailoring the quantum emission properties of semiconducting 2D TMDs.

N-heterocyclic carbenes↗
DOE OSTI2020

Substituent Effects on Exchange Coupling and Magnetic Relaxation in 2,2'-Bipyrimidine Radical-Bridged Dilanthanide Complexes

Systematic analysis of related compounds is crucial to the design of single-molecule magnets with improved properties, yet such studies on multinuclear lanthanide complexes with strong magnetic coupling remain rare. In this work, we present the synthesis and magnetic characterization of the series of radical-bridged dilanthanide complex salts [(Cp* 2 Ln) 2 (μ-5,5'-R 2 bpym)](BPh 4 ) (Ln = Gd, Dy; R = NMe 2 (1), OEt (2), Me (3), F (4); bpym = 2,2'-bipyrimidine). Modification of the substituent on the bridging 5,5'-R 2 bpym radical anion allows the magnetic exchange coupling constant, J Gd-rad , for the gadolinium compounds in this series to be tuned over a range from -2.7 cm -1 (1) to -11.1 cm -1 (4), with electron-withdrawing or -donating substituents increasing or decreasing the strength of exchange coupling, respectively. Modulation of the exchange coupling interaction has a significant impact on the magnetic relaxation dynamics of the single-molecule magnets 1-Dy through 4-Dy, where stronger J Gd-rad for the corresponding Gd 3+ compounds is associated with larger thermal barriers to magnetic relaxation ( U eff ), open magnetic hysteresis at higher temperatures, and slower magnetic relaxation rates for through-barrier processes. Further, we derive an empirical linear correlation between the experimental U eff values for 1-Dy through 4-Dy and the magnitude of J Gd-rad for the corresponding gadolinium derivatives that provides insight into the electronic structure of these complexes. This simple model applies to other organic radical-bridged dysprosium complexes in the literature, and it establishes clear design criteria for increasing magnetic operating temperatures in radical-bridged molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Element- and enantiomer-selective visualization of molecular motion in real-time

Ultrafast optical-domain spectroscopies allow to monitor in real time the motion of nuclei in molecules. Achieving element-selectivity had to await the advent of time resolved X-ray spectroscopy, which is now commonly carried at X-ray free electron lasers. However, detecting light element that are commonly encountered in organic molecules, remained elusive due to the need to work under vacuum. Here, we present an impulsive stimulated Raman scattering (ISRS) pump/carbon K-edge absorption probe investigation, which allowed observation of the low-frequency vibrational modes involving specific selected carbon atoms in the Ibuprofen RS dimer. Remarkably, by controlling the probe light polarization we can preferentially access the enantiomer of the dimer to which the carbon atoms belong.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Assembly of respiratory syncytial virus matrix protein lattice and its coordination with fusion glycoprotein trimers

Respiratory syncytial virus (RSV) is an enveloped, filamentous, negative-strand RNA virus that causes significant respiratory illness worldwide. RSV vaccines are available, however there is still significant need for research to support the development of vaccines and therapeutics against RSV and related Mononegavirales viruses. Individual virions vary in size, with an average diameter of ~130 nm and ranging from ~500 nm to over 10 µm in length. Though the general arrangement of structural proteins in virions is known, we use cryo-electron tomography and sub-tomogram averaging to determine the molecular organization of RSV structural proteins. We show that the peripheral membrane-associated RSV matrix (M) protein is arranged in a packed helical-like lattice of M-dimers. We report that RSV F glycoprotein is frequently observed as pairs of trimers oriented in an anti-parallel conformation to support potential interactions between trimers. Our sub-tomogram averages indicate the positioning of F-trimer pairs is correlated with the underlying M lattice. These results provide insight into RSV virion organization and may aid in the development of RSV vaccines and anti-viral targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Real-time mass spectrometric characterization of the solid–electrolyte interphase of a lithium-ion battery

Solid-electrolyte interphase (SEI) is a key component that dictates the performance of most electrochemical devices, but the understanding of its chemistry and structure has been limited by the lack of in-situ tools. In this work, we report SEI live-formation in Li-ion battery under operando condition with liquid secondary ion mass spectrometry (SIMS), which, in combination with molecular dynamics (MD) simulation, presents the first dynamic picture with molecular-accuracy about this key component. Before any interphasial chemistry occurs during the initial charging, an electric double layer forms at the electrode-electrolyte interface via the self-assembly of solvent molecules directed by both Li+ and potential of the electrified surface. Such double layer structure predicts the eventual interphasial chemistries formed from the electrolytes, where the negatively-charged electrode surface repels salt anions from the inner-Helmholtz layer and results in an inner SEI that is thin, dense and inorganic in nature but LiF-depleted. It was this dense layer that exercises the major functions of an interphase, i.e., conducting Li+ but insulating electrons. An outer layer that is electrolyte-permeable and organic-rich appears after formation of the inner SEI. In highly-concentrated electrolyte, the presence of LiF in the inner-SEI is raised due to the high population of salt anions in the double layer. These real-time observations at nano-scale reveal in general sense how an interphase inherits chemistry from inner-Helmholtz layer structure, and establish guidelines in engineering desirable interphases for the future battery chemistries.

Zhou, Yufan↗
DOE OSTI2023

Prompt Photofission Neutron Detection in Depleted Uranium

The detection of prompt photofission neutrons during active interrogation is a strong indication of the presence of special nuclear materials. However, the high-energy photons used for interrogation create a very challenging radiation environment for the detection of prompt fission signatures. These challenges include detector saturation and pulse pile-up. Additionally, there is an elevated neutron background that further challenges the detection of prompt fission neutrons. This background is produced because of (γ, Xn) photonuclear reactions in the surrounding high-Z materials. Here, we demonstrate the detection of prompt photofission neutrons in these challenging environments. Depleted uranium (DU) and lead targets are interrogated with bremsstrahlung photons produced by a 9-MV electron linear accelerator. Fast neutrons are detected with trans-stilbene organic detectors, and scintillation pulses are analyzed using a previously developed and demonstrated artificial neural network system. We observe a 5 times higher photoneutron count rate when the lead target is replaced with the DU target. Additionally, we observe a difference in the photoneutron light-output distributions of lead and DU. Here, this difference in the measured distributions is due to the difference in the photoneutron-energy spectra; DU photoneutrons are emitted with (γ, n) and watt-energy spectra, whereas lead photoneutrons are emitted with only the (γ, n) spectrum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Direct measurement of the thermal expansion coefficient of epitaxial WSe 2 by four-dimensional scanning transmission electron microscopy

Current reports of thermal expansion coefficients (TEC) of two-dimensional (2D) materials show large discrepancies that span orders of magnitude. Determining the TEC of any 2D material remains difficult due to approaches involving indirect measurement of samples that are atomically thin and optically transparent. We demonstrate a methodology to address this discrepancy and directly measure TEC of nominally monolayer epitaxial WSe 2 using four-dimensional scanning transmission electron microscopy (4D-STEM). Experimentally, WSe 2 from metal-organic chemical vapor deposition (MOCVD) was heated through a temperature range of 18- 564 °C using a barrel-style heating sample holder to observe temperature-induced structural changes without additional alterations or destruction of the sample. By combining 4D-STEM measurements with quantitative structural analysis, the thermal expansion coefficient of nominally monolayer polycrystalline epitaxial 2D WSe 2 was determined to be (3.5 ± 0.9) × 10 -6 K -1 and (5.7 ± 2) × 10 -5 K -1 for the in- and out-of-plane TEC, respectively, and (3.6 ± 0.2) × 10 -5 K -1 for the unit cell volume TEC, in good agreement with historically determined values for bulk crystals.

2D materials↗
NASA NTRS1974

Spin projection of single-determinant wavefunctions

The components of the one- and two-particle density matrices resulting from spin projection of a single-determinant wave function are rederived by the method of expansion in terms of the natural orbitals of charge density, and the results are found to diverge from those given by Harriman and Sando for the two-particle case. The theory is generalized to include molecules with unequal numbers of electrons and basis orbitals and is applied to a number of organic molecules and ions. The correctness and internal consistency of the results argue in favor of the modification described.

Phillips, D. H.↗
NASA NTRS1984

A system-level approach to automation research

Automation is the application of self-regulating mechanical and electronic devices to processes that can be accomplished with the human organs of perception, decision, and actuation. The successful application of automation to a system process should reduce man/system interaction and the perceived complexity of the system, or should increase affordability, productivity, quality control, and safety. The expense, time constraints, and risk factors associated with extravehicular activities have led the Automation Technology Branch (ATB), as part of the NASA Automation Research and Technology Program, to investigate the use of robots and teleoperators as automation aids in the context of space operations. The ATB program addresses three major areas: (1) basic research in autonomous operations, (2) human factors research on man-machine interfaces with remote systems, and (3) the integration and analysis of automated systems. This paper reviews the current ATB research in the area of robotics and teleoperators.

Harrison, F. W.↗
NASA NTRS1985

Development of otoconia in the embryonic chick (Gallus domesticus)

In the chick (Gallus domesticus) embryo, otoconium formation started first over the macula sacculi around the 4th day of incubation, and a day later over the macula utriculi. It was determined that each otoconium formed as a result of the segmentation of the immature otolithic membrane, and that the calcium responsible for otoconium calcification was incorporated into the organic matrix of each otoconium in the form of small electron-dense granules (20-150 nm in. diameter). The presence of calcium in these granules was confirmed by histochemical staining with osmic-potassium pyroantimonate, by EDTA chelation, and by X-ray micronanalysis under the electron microscope.

Fermin, C. D.↗
NASA NTRS1999

Acceleration Processes in the Cusp -- Observations by the FAST Satellite

The FAST spacecraft has encountered the Earth's cusp regions near its apogee of 4175 km on numerous occasions during its first two and half years of operations. The cusp encounters are identified by their signatures of keV dispersed ion injections of solar wind origin. The FAST instruments reveal a complex microphysics inherent to many, but not all, of the cusp regions encountered by the spacecraft, that often include upgoing ion beams within regions of downgoing electrons that may appear as series of inverted-V features with energies near a few hundred eV. In many instances, upgoing electron beams have also been observed. Intense (> 100 mV/m) spikey DC-coupled electric fields and plasma waves are common features of the cusp encounters which also provide evidence for the presence of such local acceleration processes. In some cases, the FAST data show clear modulation of the precipitating magnetosheath ions indicative that they are affected by local electric potentials, as evidenced by simultaneous electron acceleration within such intervals. Furthermore, the acceleration events are sometimes organized with an apparent cellular structure that suggest Alfven waves or other large scale phenomena are controlling the localized potentials. We examine several cusp encounters in detail in order to study the complex relation of the cusp energetic particle populations with the plasma waves and DC electric fields.

Pfaff, R. F.↗
NASA NTRS1999

Acceleration Processes in the Cusp: Observations by the FAST Satellite

The Fast Auroral Snapshot (FAST) spacecraft has encountered the Earth's cusp regions near its apogee of 4175 km on numerous occasions during its first two and half years of operations. The cusp encounters are identified by their signatures of keV dispersed ion injections of solar wind origin. The FAST instruments reveal a complex microphysics inherent to many, but not all, of the cusp regions encountered by the spacecraft, that often include upgoing ion beams within regions of downgoing electrons that may appear as series of inverted-V features with energies near a few hundred eV. In many instances, upgoing electron beams have also been observed. Intense (> 100 mV/m) spikey DC-coupled electric fields and plasma waves are common features of the cusp encounters which also provide evidence for the presence of such local acceleration processes. In some cases, the FAST data show clear modulation of the precipitating magnetosheath ions indicative that they are affected by local electric potentials, as evidenced by simultaneous electron acceleration within such intervals. Furthermore, the acceleration events are sometimes organized with an apparent cellular structure that suggest Alfv6n waves or other large scale phenomena are controlling the localized potentials. We examine several cusp encounters in detail in order to study the complex relation of the cusp energetic particle populations with the plasma waves and DC electric fields.

Pfaff, R. F.↗
NASA NTRS1985

Thermionic Energy

Thermionic energy conversion is the production of energy from a nuclear source. It is a technology advanced by SNSO, a joint research and development organization formed by NASA and the AEC. SNSO contracted with Thermo Electron Corporation to develop high temperature applications, i.e., metals with high melting points. Thermo Electron Corporation's expertise resulted in contracts for products made from exotic metals such as bone implants, artificial hips, and heart pacemakers.

Source record↗
NASA NTRS2002

A Large-Magnitude Biological Source of H2 to the Archaean Atmosphere?

The appearance of photosynthetic microbial communities on Earth was a critical juncture in the chemical evolution of the oceans and atmosphere. The use of sunlight as an energy source frees life from a dependence on geochemical energy sources; global biospheric productivity, as well as the biological influence on planetary chemistry, can be greatly enhanced as a result. To understand the potential biogeochemical impacts of the transition to a photosynthetic biosphere, we examined chemical cycling in potential modern analogs of these Archaean photosynthetic communities - microbial mats from Baja California, Mexico. The primary role of photosynthetic members in the mat community is to extract reducing power (electrons) from water and use it to 'fix' carbon dioxide into organic carbon (biomolecules); however, when exposed to a simulated Archaean atmosphere of very low oxygen content, these organisms divert a substantial fraction of the captured reducing power into the production of molecular hydrogen. Globally, this mechanism of hydrogen production could have outstripped geologic sources by 2 to 4 orders of magnitude. A large-magnitude H2 flux to the environment offers the potential to enhance the global distribution and productivity of H2-consuming organisms, and also to contribute significantly to oxidation of the oceans and atmosphere by via escape to space.

Hoehler, Tori M.↗
NASA NTRS1998

Chloral hydrate alters the organization of the ciliary basal apparatus and cell organelles in sea urchin embryos

The mitotic inhibitor, chloral hydrate, induces ciliary loss in the early embryo phase of Lytechinus pictus. It causes a breakdown of cilia at the junction of the cilium and the basal body known as the basal plate. This leaves the plasma membrane temporarily unsealed. The basal apparatus accessory structures, consisting of the basal body, basal foot, basal foot cap, striated side arm, and striated rootlet, are either misaligned or disintegrated by treatment with chloral hydrate. Furthermore, microtubules which are associated with the basal apparatus are disassembled. Mitochondria accumulate at the base of cilia - underneath the plasma membrane - and show alterations in their structural organization. The accumulation of mitochondria is observed in 40% of all electron micrograph sections while 60% show the areas mostly devoid of mitochondria. The microvilli surrounding a cilium and striated rootlet remain intact in the presence of chloral hydrate. These results suggest that deciliation in early sea urchin embryos by chloral hydrate is caused by combined effects on the ciliary membrane and on microtubules in the cilia. Furthermore, it is suggested that chloral hydrate can serve as a tool to explore the cytoskeletal mechanisms that are involved in cilia motility in the developing sea urchin embryo.

Non-NASA Center↗
NASA NTRS2012

Mass Spectrometers in Space!

Exploration of our solar system over several decades has benefitted greatly from the sensitive chemical analyses offered by spaceflight mass spectrometers. When dealing with an unknown environment, the broadband detection capabilities of mass analyzers have proven extremely valuable in determining the composition and thereby the basic nature of space environments, including the outer reaches of Earth s atmosphere, interplanetary space, the Moon, and the planets and their satellites. Numerous mass analyzer types, including quadrupole, monopole, sector, ion trap, and time-of-flight have been incorporated in flight instruments and delivered robotically to a variety of planetary environments. All such instruments went through a rigorous process of application-specific development, often including significant miniaturization, testing, and qualification for the space environment. Upcoming missions to Mars and opportunities for missions to Venus, Europa, Saturn, Titan, asteroids, and comets provide new challenges for flight mass spectrometers that push to state of the art in fundamental analytical technique. The Sample Analysis at Mars (SAM) investigation on the recently-launch Mars Science Laboratory (MSL) rover mission incorporates a quadrupole analyzer to support direct evolved gas as well as gas chromatograph-based analysis of martian rocks and atmosphere, seeking signs of a past or present habitable environment. A next-generation linear ion trap mass spectrometer, using both electron impact and laser ionization, is being incorporated into the Mars Organic Molecule Analyzer (MOMA) instrument, which will be flown to Mars in 2018. These and other mass spectrometers and mission concepts at various stages of development will be described.

Brinckerhoff, William B.↗
DOE OSTI2021

Designed and biologically active protein lattices

Versatile methods to organize proteins in space are required to enable complex biomaterials, engineered biomolecular scaffolds, cell-free biology, and hybrid nanoscale systems. Here, we demonstrate how the tailored encapsulation of proteins in DNA-based voxels can be combined with programmable assembly that directs these voxels into biologically functional protein arrays with prescribed and ordered two-dimensional (2D) and three-dimensional (3D) organizations. We apply the presented concept to ferritin, an iron storage protein, and its iron-free analog, apoferritin, in order to form single-layers, double-layers, as well as several types of 3D protein lattices. Our study demonstrates that internal voxel design and inter-voxel encoding can be effectively employed to create protein lattices with designed organization, as confirmed by in situ X-ray scattering and cryo-electron microscopy 3D imaging. The assembled protein arrays maintain structural stability and biological activity in environments relevant for protein functionality. The framework design of the arrays then allows small molecules to access the ferritins and their iron cores and convert them into apoferritin arrays through the release of iron ions. The presented study introduces a platform approach for creating bio-active protein-containing ordered nanomaterials with desired 2D and 3D organizations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗