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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Unimolecular Reactions of E -Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules

The kinetics of Criegee intermediates are important for atmospheric modeling. However, the quantitative kinetics of Criegee intermediates are still very limited, especially for those with hydroxy groups. Here, we calculate rate constants for the unimolecular reaction of E-glycolaldehyde oxide [E-hydroxyethanal oxide, E-(CH 2 OH)CHOO], for its reactions with H 2 O and (H 2 O) 2 , and for the reaction of the E-(CH 2 OH)CHOO…H 2 O complex with H 2 O. For the highest level of electronic structure, we use W3X-L//CCSD(T)-F12a/cc-pVDZ-F12 for the unimolecular reaction and the reaction with water and W3X-L//DF-CCSD(T)-F12b/jun-cc-pVDZ for the reaction with 2 water molecules. For the dynamics, we use a dual-level strategy that combines conventional transition state theory with the highest level of electronic structure and multistructural canonical variational transition state theory with small-curvature tunneling with a validated density functional for the electronic structure. This dynamical treatment includes high-frequency anharmonicity, torsional anharmonicity, recrossing effects, and tunneling. We find that the unimolecular reaction of E-(CH 2 OH)CHOO depends on both temperature and pressure. The calculated results show that E-(CH 2 OH)CHOO…H 2 O + H 2 O is the dominant entrance channel, while previous investigations only considered Criegee intermediates + (H 2 O) 2 . In addition, we find that the atmospheric lifetime of E-(CH 2 OH)CHOO with respect to 2 water molecules is particularly short with a value of 1.71 × 10 –6 s at 0 km, which is about 2 orders of magnitude shorter than those usually assumed for Criegee intermediate reactions with water dimer. We also find that the OH group in E-(CH 2 OH)CHOO enhances its reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Fine-scale structure of the Jovian magnetotail current sheet

New evidence concerning the detailed structure of the magnetic field in and near the Jovian tail sheet is presented, and nonunique temporal variations in the sheet structure are deduced. Data from Voyagers 1 and 2 are used to show that the local sheet structure, while tending to vary with time and distance from Jupiter, generally corresponds to one of four general types. The four types are classified using examples, and possible geometries associated with each type are identified. The locations of the different types of sheet crossings are pointed out and discussed. The possibility of reconnection occurring at the current sheet is discussed through analogy with the terrestrial magnetotail. It is concluded that the results support the view that reconnection occurs in the Jovian magnetotail as a time-dependent, and possibly spatially localized, process.

Behannon, K. W.↗
NASA NTRS1988

Body weight of hypersonic aircraft, part 1

The load bearing body weight of wing-body and all-body hypersonic aircraft is estimated for a wide variety of structural materials and geometries. Variations of weight with key design and configuration parameters are presented and discussed. Both hot and cool structure approaches are considered in isotropic, organic composite, and metal matrix composite materials; structural shells are sandwich or skin-stringer. Conformal and pillow-tank designs are investigated for the all-body shape. The results identify the most promising hypersonic aircraft body structure design approaches and their weight trends. Geometric definition of vehicle shapes and structural analysis methods are presented in appendices.

Ardema, Mark D.↗
DOE OSTI2023

Pyrolyzer Assisted Vapor Transport Deposition of Antimony-doped Cadmium Telluride

A new method for in-situ Sb doping of CdTe that uses a modified vapor transport deposition system is described. This modification enables control of the Sb concentration with a pyrolysis stage to enhance the doping efficiency. CdTe:Sb films under different deposition conditions are characterized by SEM, XRD, and CV measurements for determining morphology, crystal structure, and hole concentration. Variations of the Sb dopant heater and pyrolyzer temperatures do not affect the CdTe morphology and crystal structure. However, CV measurements show that a higher dopant heater or pyrolyzer temperature leads to higher hole concentration. In this study, CdTe: Sb films achieve a hole concentration of 1016 cm-3 and 10% doping efficiency when the dopant heater is 600C and the pyrolyzer temperature is 1100C. This demonstrates a path to produce high hole concentration polycrystalline CdTe film with a low concentration of dopant-induced defect.

14 SOLAR ENERGY↗
DOE OSTI2022

The photon content of the proton in the CT18 global analysis

Recently, two photon PDF sets based on implementations of the LUX ansatz into the CT18 global analysis were released. In CT18lux, the photon PDF is calculated directly using the LUX master formula for all scales, \mu μ . In an alternative realization, CT18qed, the photon PDF is initialized at the starting scale, \mu_0 μ 0 , using the LUX formulation and evolved to higher scales \mu(>\mu_0) μ ( > μ 0 ) with a combined QED+QCD kernel at \mathcal{O}(\alpha),~\mathcal{O}(\alpha\alpha_s) 𝒪 ( α ) , 𝒪 ( α α s ) and \mathcal{O}(\alpha^2) 𝒪 ( α 2 ) . In the small- x x region, the photon PDF uncertainty is mainly induced by the quark and gluon PDFs, through the perturbative DIS structure functions. In comparison, the large- x x photon uncertainty comes from various low-energy, nonperturbative contributions, including variations of the inelastic structure functions in the resonance and continuum regions, higher-twist and target-mass corrections, and elastic electromagnetic form factors of the proton. We take the production of doubly-charged Higgs pairs, (H^{++}H^{--}) ( H + + H − − ) , as an example of scenarios beyond the Standard Model to illustrate the phenomenological implications of these photon PDFs at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Centriole and transition zone structures in photoreceptor cilia revealed by cryo-electron tomography

Primary cilia mediate sensory signaling in multiple organisms and cell types but have structures adapted for specific roles. Structural defects in them lead to devastating diseases known as ciliopathies in humans. Key to their functions are structures at their base: the basal body, the transition zone, the “Y-shaped links,” and the “ciliary necklace.” We have used cryo-electron tomography with subtomogram averaging and conventional transmission electron microscopy to elucidate the structures associated with the basal region of the “connecting cilia” of rod outer segments in mouse retina. The longitudinal variations in microtubule (MT) structures and the lumenal scaffold complexes connecting them have been determined, as well as membrane-associated transition zone structures: Y-shaped links connecting MT to the membrane, and ciliary beads connected to them that protrude from the cell surface and form a necklace-like structure. These results represent a clearer structural scaffold onto which molecules identified by genetics, proteomics, and superresolution fluorescence can be placed in our emerging model of photoreceptor sensory cilia.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

Review of probabilistic analysis of dynamic response of systems with random parameters

The various methods that have been studied in the past to allow probabilistic analysis of dynamic response for systems with random parameters are reviewed. Dynamic response may have been obtained deterministically if the variations about the nominal values were small; however, for space structures which require precise pointing, the variations about the nominal values of the structural details and of the environmental conditions are too large to be considered as negligible. These uncertainties are accounted for in terms of probability distributions about their nominal values. The quantities of concern for describing the response of the structure includes displacements, velocities, and the distributions of natural frequencies. The exact statistical characterization of the response would yield joint probability distributions for the response variables. Since the random quantities will appear as coefficients, determining the exact distributions will be difficult at best. Thus, certain approximations will have to be made. A number of techniques that are available are discussed, even in the nonlinear case. The methods that are described were: (1) Liouville's equation; (2) perturbation methods; (3) mean square approximate systems; and (4) nonlinear systems with approximation by linear systems.

Kozin, F.↗
NASA NTRS2011

SA13B-1900 Auroral Charging of the International Space Station

Electrostatic potential variations of the International Space Station (ISS) relative to the space plasma environment are dominated by interaction of the negatively grounded 160 volt US photovoltaic power system with the plasma environment in sunlight and inductive potential variations across the ISS structure generated by motion of the vehicle across the Earth's magnetic field. Auroral charging is also a source of potential variations because the 51.6? orbital inclination of ISS takes the vehicle to sufficiently high magnetic latitudes to encounter precipitating electrons during geomagnetic storms. Analysis of auroral charging for small spacecraft or isolated insulating regions on ISS predict rapid charging to high potentials of hundreds of volts but it has been thought that the large capacitance of the entire ISS structure on the order of 0.01 F will limit frame potentials to less than a volt when exposed to auroral conditions. We present three candidate auroral charging events characterized by transient ISS structure potentials varying from approximately 2 to 17 volts. The events occur primarily at night when the solar arrays are unbiased and cannot therefore be due to solar array current collection. ISS potential decreases to more negative values during the events indicating electron current collection and the events are always observed at the highest latitudes along the ISS trajectory. Comparison of the events with integral >30 keV electron flux measurements from NOAA TIROS spacecraft demonstrate they occur within regions of precipitating electron flux at levels consistent with the energetic electron thresholds reported for onset of auroral charging of the DMSP and Freja satellites. In contrast to the DMSP and Freja events, one of the ISS charging events occur in sunlight.

Minow, Joseph I.↗
NASA NTRS1994

CCD soft X-ray observations of the Puppis a supernova remnant

We present the first images and spectra of an astronomical object, other than the Sun, acquired with a charge coupled device (CCD) imaging X-ray spectrometer. During a 230 s sounding rocket observation, we have acquired moderate-resolution spectra and moderate-resolution images of a portion of the Pup A supernova remnant (SNR). Based on these data, we conclude that the X-ray spectrum of Pup A is inconsistent with any single-temperature equilibrium or nonequilibrium plasma model. We find evidence for variations in the emitting plasma on scales as small as 5.0 min and as large as 30.0 min. The spatial structure of the spectral variations in the remnant is found to be inconsistent with the standard Sedov model for the evolution of a SRN into a homogeneous interstellar medium (ISM). We suggest that the remnant is expanding into a region of the ISM having a density of approximately 1 cm(exp -3) with inhomogeneities on the order of 50%. We have found evidence for the presence of a knot of plasma enriched in neon, but require more data to be conclusive.

Berthiaume, G. D.↗
NASA NTRS1990

Mathematical theory of a relaxed design problem in structural optimization

Various attempts have been made to construct a rigorous mathematical theory of optimization for size, shape, and topology (i.e. layout) of an elastic structure. If these are represented by a finite number of parametric functions, as Armand described, it is possible to construct an existence theory of the optimum design using compactness argument in a finite dimensional design space or a closed admissible set of a finite dimensional design space. However, if the admissible design set is a subset of non-reflexive Banach space such as L(sup infinity)(Omega), construction of the existence theory of the optimum design becomes suddenly difficult and requires to extend (i.e. generalize) the design problem to much more wider class of design that is compatible to mechanics of structures in the sense of variational principle. Starting from the study by Cheng and Olhoff, Lurie, Cherkaev, and Fedorov introduced a new concept of convergence of design variables in a generalized sense and construct the 'G-Closure' theory of an extended (relaxed) optimum design problem. A similar attempt, but independent in large extent, can also be found in Kohn and Strang in which the shape and topology optimization problem is relaxed to allow to use of perforated composites rather than restricting it to usual solid structures. An identical idea is also stated in Murat and Tartar using the notion of the homogenization theory. That is, introducing possibility of micro-scale perforation together with the theory of homogenization, the optimum design problem is relaxed to construct its mathematical theory. It is also noted that this type of relaxed design problem is perfectly matched to the variational principle in structural mechanics.

Kikuchi, Noboru↗
NASA NTRS2022

Giant Planet Atmospheres: Dynamics and Variability from UV to Near-IR Hubble and Adaptive Optics Imaging

Abstract: Each of the giant planets, Jupiter, Saturn, Uranus, and Neptune, has been observed by at least one robotic spacecraft mission. However, these missions are infrequent; Uranus and Neptune have only had a single flyby by Voyager 2. The Hubble Space Telescope, particularly the Wide Field Camera 3 (WFC3) and Advanced Camera for Surveys (ACS) instruments, and large ground-based telescopes with adaptive optics systems have enabled high spatial resolution imaging at a higher cadence, and over a longer time, than can be achieved with targeted missions to these worlds. These facilities offer a powerful combination of high spatial resolution, often <0.05”, and broad wavelength coverage, from the ultraviolet through the near infrared, resulting in compelling studies of the clouds, winds, and atmospheric vertical structure. This coverage allows comparisons of atmospheric properties between the planets, as well as in different regions across each planet. Temporal variations in winds, cloud structure, and color over time scales of days to years, have been measured for all four planets. With several decades of data already obtained, we can now begin to investigate seasonal influences on dynamics and aerosol properties, despite orbital periods ranging from 12 to 165 years. Future facilities will enable even greater spatial resolution and, combined with our existing long record of data, will continue to advance our understanding of atmospheric evolution on the giant planets.

Amy A Simon↗
DOE OSTI2023

Insights into factors that affect non-Arrhenius migration of a simulated incoherent Σ3 grain boundary

Non-Arrhenius grain boundary migration, sometimes referred to as antithermal migration where temperature and GB velocity values are inversely related to each other, is examined in an incoherent twin Σ3 [111] 60° (11 8 5) nickel grain boundary. Molecular dynamics is used to simulate migration and examine the effect of various factors on the migration, including interatomic potential, system size, driving force, and variation of atomic grain boundary structure. A classical model for grain boundary migration, in its unsimplified form, is used to analyze the results. The grain boundaries exhibit migration mechanisms with very low apparent barrier heights to migration. As a result, the boundaries migrate quickly but exhibit a velocity saturation similar to that of dislocations. Furthermore, the various interatomic potentials exhibit different migration velocities, but their similarities suggest they all predict similar overall behaviors of migration. The variation of atomic structure in the same incoherent twin grain boundary leads to diverse behaviors with barrier heights that vary from non-Arrhenius to Arrhenius migration. Facet nucleation is confirmed not to be a requirement for this boundary based on an examination of simulation cell size; however, the presence and/or interaction between numerous facets does suggest a slowing and increased barrier height to migration for larger boundaries.

36 MATERIALS SCIENCE↗
NASA NTRS1984

The Smallest Sizes of Diffuse Interstellar Clouds

By observing the difference in optical depths between absorption spectra toward the two components of double sources, the variations in opacity over lengths of less than 0.1 up to 10 pc inside diffuse interstellar clouds were measured. Significant variations were detected on scales larger than about 0.2 pc, but not less. This may represent the minimum size for diffuse cloud structure. By comparing the variations of Gaussian fitted line parameters, it was found that variations in the internal velocity field of diffuse clouds explain the data better than tiny independent cloudlets.

Dickey, J. M.↗
DOE OSTI2026

Photoluminescent Cu(I) HETPHENs Featuring Bulky Alkyl-Substituted Phenanthrolines

Successful excited-state-enhancing substituent effect strategies applied in homoleptic Cu(I) metal-to-ligand charge transfer (MLCT) chromophores have been adapted to the heteroleptic phenanthroline (HETPHEN) platform, leveraging 2,9-mesityl-1,10-phenanthroline (mesPhen) in conjunction with a series of seven distinct 2,9- and 2,3,4,7,8,9-substituted phenanthrolines. The newly conceived CuHETPHEN complexes feature MLCT lifetimes ranging from 62 to 443 ns, all of which exhibit unprecedented room-temperature photoluminescence and demonstrate quantitative adherence to the energy gap law. TD-DFT calculations successfully modeled the systematic variation in electronic transition intensities, accounting for the experimentally observed UV–vis absorption bands across the entire series of molecules while providing detailed structural explanations for the variations in spectral profiles. These heteroleptic Cu(I) diimine chromophores exhibit thermally activated delayed fluorescence (TADF), with delayed fluorescence occurring between closely spaced 1 MLCT and 3 MLCT excited manifolds, having energetic separations of ΔE = 713–1009 cm –1 , as demonstrated here for the first time. Nanosecond and ultrafast transient absorption spectroscopy verified the MLCT nature of these excited states and extracted the time constants for the initial pseudo-Jahn–Teller distortion and intersystem crossing throughout the entire series of molecules. Lastly, the triplet photosensitization properties of these Cu(I) HETPHENs are demonstrated in a number of model photochemical transformations.

Chromophores↗
DOE OSTI2021

Geometric electrostatic particle-in-cell algorithm on unstructured meshes

We present a geometric particle-in-cell (PIC) algorithm on unstructured meshes for studying electrostatic perturbations with frequency lower than electron gyrofrequency in magnetized plasmas. In this method, ions are treated as fully kinetic particles and electrons are described by the adiabatic response. The PIC method is derived from a discrete variational principle on unstructured meshes. To preserve the geometric structure of the system, the discrete variational principle requires that the electric field is interpolated using Whitney 1-forms, the charge is deposited using Whitney 0-forms and the electric field is computed by discrete exterior calculus. The algorithm has been applied to study the ion Bernstein wave (IBW) in two-dimensional magnetized plasmas. The simulated dispersion relations of the IBW in a rectangular region agree well with theoretical results. In a two-dimensional circular region with fixed boundary condition, the spectrum and eigenmode structures of the IBW are obtained from simulations. We compare the energy conservation property of the geometric PIC algorithm derived from the discrete variational principle with that of previous PIC methods on unstructured meshes. The comparison shows that the new PIC algorithm significantly improves the energy conservation property.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Greenhouse gas emissions of global construction material production

Abstract Global production of building materials is a primary contributor to greenhouse gas (GHG) emissions, but the production of these materials is necessary for modern infrastructure and society. Understanding the GHG emissions from building materials production in the context of their function is critical to decarbonizing this important sector. In this work, we present estimates of global production, approximate ranges of GHG emissions, and ranges of material properties of 12 critical building material classes to provide a unified dataset across material types. This dataset drew from industry analyses of production and emissions, ranges of emission factors within a material type, and broad reporting of thermal and mechanical properties to compare both within and between material types. Globally, in 2019, we estimate 42.8 Gt of these 12 materials were produced, with 38.6 Gt used in the building and construction industry. As a result of this production, 9.3 Gt of CO 2 was emitted, or 25% of global fossil GHG emissions, with 5.8 Gt CO 2 (16% of global GHG emissions) due to materials used in construction applications. Both construction material production and emissions are primarily driven by structural materials, such as concrete and steel. Material selection can play a key role in reducing emissions in the context of the function, with variation in emissions of structural materials per unit strength between 0.001–0.1 kg CO 2 /kg/MPa and in insulation materials per R -value/thickness of 0.018–0.14 kg CO 2 /kg/(K⋅m 2 W −1 ))). The developed dataset can play a key role in supporting decision-making in materials by providing a unified source for examining emissions, material properties, and quantity of material produced.

Kane, Seth (ORCID:0000000269401369)↗
NASA NTRS2019

Constraining Stellar Photospheres as an Essential Step for Transmission Spectroscopy of Small Exoplanets

Transiting exoplanets offer a unique opportunity to study the atmospheres of terrestrial worlds in other systems in the coming decade. By absorbing and scattering starlight, exoplanet atmospheres produce spectroscopic transit depth variations that allow us to probe their physical structures and chemical compositions. These same variations, however, can be introduced by the photospheric heterogeneity of the host star (i.e., the transit light source effect). Recent modeling efforts and increasingly precise observations are revealing that our understanding of transmission1spectra of the smallest transiting exoplanets will likely be limited by our knowledge of host star photospheres. Here we outline promising scientific opportunities for the next decade that can provide useful constraints on stellar photospheres and inform interpretations of transmission spectra of the smallest(R < 4R) exoplanets. We identify and discuss four primary opportunities: (1) refining stellar magnetic active region properties through exoplanet crossing events; (2) spectral decomposition of active exoplanet host stars; (3) joint retrievals of stellar photospheric and planetary atmospheric properties with studies of transmission spectra; and (4) continued visual transmission spectroscopy studies to complement longer-wavelength studies from JWST. In this context, we make four recommendations to the Astro2020 Decadal Survey Committee:(1) identify the transit light source (TLS) effect as a challenge to precise exoplanet transmission spectroscopy and an opportunity ripe for scientific advancement in the coming decade; (2) include characterization of host star photospheric heterogeneity as part of a comprehensive research strategy for studying transiting exoplanets; (3) support the construction of ground-based extremely large telescopes (ELTs); (4) support multi-disciplinary research teams that bring together the heliophysics, stellar physics, and exoplanet communities to further exploit transiting exoplanets as spatial probes of stellar photospheres; and (5) support visual transmission spectroscopy efforts as complements to longer-wavelength observational campaigns with JWST.

Rackham, Benjamin V.↗
NASA NTRS2019

Constraining Stellar Photospheres as an Essential Step for Transmission Spectroscopy of Small Exoplanets

Transiting exoplanets offer a unique opportunity to study the atmospheres of terrestrial worlds in other systems in the coming decade. By absorbing and scattering starlight, exoplanet atmospheres produce spectroscopic transit depth variations that allow us to probe their physical structures and chemical compositions. These same variations, however, can be introduced by the photospheric heterogeneity of the host star (i.e., the transit light source effect). Recent modeling efforts and increasingly precise observations are revealing that our understanding of transmission spectra of the smallest transiting exoplanets will likely be limited by our knowledge of host star photospheres. Here we outline promising scientific opportunities for the next decade that can provide useful constraints on stellar photospheres and inform interpretations of transmission spectra of the smallest (R < 4R ) exoplanets. We identify and discuss four primary opportunities: (1) refining stellar magnetic active region properties through exoplanet crossing events; (2) spectral decomposition of active exoplanet host stars; (3) joint retrievals of stellar photospheric and planetary atmospheric properties with studies of transmission spectra; and (4) continued visual transmission spectroscopy studies to complement longer-wavelength studies from JWST. In this context, we make four recommendations to the Astro2020 Decadal Survey Committee: (1) identify the transit light source (TLS) effect as a challenge to precise exoplanet transmission spectroscopy and an opportunity ripe for scientific advancement in the coming decade; (2) include characterization of host star photospheric heterogeneity as part of a comprehensive research strategy for studying transiting exoplanets; (3) support the construction of ground-based extremely large telescopes (ELTs); (4) support multi-disciplinary research teams that bring together the heliophysics, stellar physics, and exoplanet communities to further exploit transiting exoplanets as spatial probes of stellar photospheres; and (5) support visual transmission spectroscopy efforts as complements to longer-wavelength observational campaigns with JWST.

Benjamin V. Rackham↗