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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Determining the Three-Dimensional Structures of Silica-Supported Metal Complexes from the Ground Up

The immobilization of molecularly precise metal complexes to substrates, such as silica, provides an attractive platform for the design of active sites in heterogeneous catalysts. Specific steric and electronic variations of the ligand environment enable the development of structure–activity relationships and the knowledge-driven design of catalysts. At present, however, the three-dimensional environment of the precatalyst, much less the active site, is generally not known for heterogeneous single-site catalysts. We explored the degree to which NMR-based surface-to-complex interatomic distances could be used to solve the three-dimensional structures of three silica-supported metal complexes. Furthermore, the structure solution revealed unexpected features related to the environment around the metal that would be difficult to discern otherwise. This approach appears to be highly robust and, due to its simplicity, is readily applied to most single-site catalysts with little extra effort.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Ultraviolet observations of the structure and dynamics of an active region at the limb

The structure and dynamics of active region NOAA 7260 at the limb have been studied using ultraviolet spectra and spectroheliograms obtained during the eighth rocket flight of the Naval Research Laboratory's High Resolution Telescope an Spectrograph (HRTS). The instrument configuration included a narrow-bandpass spectroheliograph to observe the Sun in the lines of C IV lambda 550 and a tandem-Wadsworth mount spectrograph to record the profiles of chromospheric transition region and coronal lines in the 1850-2670 A region. The combination of high spatial resolution and high spectral purity C IV slit jaw images with ultraviolet emission-line spectra corresponding allows examination of a variety of active region phenomena. A time series of spectroheliograms shows large-scale loop systems composed of fine-scale threads with some extending up to 100 Mm above the limb. The proper motion of several supersonic features, including a surge were measured. The accelerated plasmas appear in several different geometries and environments. Spectrograph exposures were taken with the slit positioned at a range of altitudes above the limb and provide a direct comparison between coronal, transition region and chromospheric emission line profiles. The spectral profiles of chromospheric and transition region emission lines show line-of-sight velocities up to 70 km/s. These lower temperature, emission-line spectra show small-scale spatial and velocity variations which are correlated with the threadlike structures seen in C IV. Coronal lines of Fe XII show much lower velocities and no fine structure.

Korendyke, C. M.↗
NASA NTRS1991

Error analysis of image reconstruction by a synthetic aperture interferometric radiometer

An error analysis is presented for the image reconstruction algorithm currently employed by the electronically steered thinned array radiometer aircraft instrument. This instrument samples components of the Fourier transform of the brightness temperature distribution at 1.4 GHz. Sources of error are identified, including systematic offsets and stochastic noise in the measurements, errors in the interference pattern antenna calibration, multipath scattering from the antenna support structure, mutual coupling between nearby array elements, and variations in the antenna patterns of the array elements. These errors are shown to produce artifacts in the image which appear as 'streaks' running along the instrument flight line. Possible hardware corrections are discussed. These include a reduction in the profile of the antenna support structure and a decoupling of adjacent and other nearby array elements using corrugated 'skirts'. Also discussed are several image enhancement techniques which detect and correct for some of the streaking. These techniques include a renormalization of the interference patterns based on the measured element patterns, a perturbation based interpretation of image contrast, and a covariance analysis of noise present in the image.

Ruf, Christopher S.↗
DOE OSTI2025

Predicting interface structure using the minima hopping method

Here, we adapt the minima hopping method (MHM) to the problem of interfacial structure prediction and apply it to study a canonical problem, the tilt grain boundaries in SrTiO 3 . Our method employs a hybrid approach by first exploring the potential energy surface (PES) of different grain boundary samplings with an empirical force field, among which the fifteen candidates with lower energies are then refined using ab initio density functional theory (DFT) calculations. During the exploratory stage, we bias the search using a local order parameter to primarily sample various reconstructions in the vicinity of the interface, while preserving the crystallinity of the bulk regions. We further enhance the search by incorporating initial structures with rigid body displacements to account for translational variations between bulk phases, enabling the MHM to effectively generate both stoichiometric and nonstoichiometric SrTiO 3 Σ⁢3(111)[110] and Σ⁢3(112)[110] grain boundaries. From an algorithmic standpoint, MHM outperforms earlier studies based on genetic algorithms (GA) by identifying more stable interfacial structures of several SrTiO 3 grain boundaries. The performance of the present implementation of the MHM approach is primarily limited by exploring an approximate description of the PES with a rather simple Buckingham potential. This limitation leads to variations in performance when compared to approaches utilizing more advanced surrogate PES models, such as direct DFT-PES sampling or GA with the embedded atom method (EAM). Despite the present limitations, the MHM approach is able to yield interfacial structures with comparable or lower interfacial energies in specific cases, such as Σ⁢3(111)[110] Γ=1, ±0.5 and Σ⁢3(112)[110] Γ= ±1, −2, underscoring the robustness of the MHM approach even with a simple approximation of the DFT PES. The MHM interfacial structure prediction method thus offers an efficient approach to understanding the grain boundaries and heterointerfaces at the atomic scale, providing an important prerequisite for effective materials design.

density functional theory↗
NASA NTRS2008

Stochastic Transport Theory for Investigating the Three-Dimensional Canopy Structure from Space Measurements

Radiation reflected from vegetation canopies exhibits high spatial variation. Satellite-borne sensors measure the mean intensities emanating from heterogeneous vegetated pixels. The theory of radiative transfer in stochastic media provides the most logical linkage between satellite observations and the three-dimensional canopy structure through a closed system of simple equations which contains the mean intensity and higher statistical moments directly as its unknowns. Although this theory has been a highly active research field in recent years, its potential for satellite remote sensing of vegetated surfaces has not been fully realized because of the lack of models of a canopy pair-correlation function that the stochastic radiative transfer equations require. The pair correlation function is defined as the probability of finding simultaneously phytoelements at two points. This paper presents analytical and Monte Carlo generated pair correlation functions. Theoretical and numerical analyses show that the spatial correlation between phytoelements is primarily responsible for the effects of the three-dimensional canopy structure on canopy reflective and absorptive properties. The pair correlation function, therefore, is the most natural and physically meaningful measure of the canopy structure over a wide range of scales. The stochastic radiative transfer equations naturally admit this measure and thus provide a powerful means to investigate the three-dimensional canopy structure from space. Canopy reflectances predicted by the stochastic equations are assessed by comparisons with the PARABOLA measurements from coniferous and broadleaf forest stands in the BOREAS Southern Study Areas. The pair correlation functions are derived from data on tree structural parameters collected during field campaigns conducted at these sites. The simulated canopy reflectances compare well with the PARABOLA data.

Huang, Dong↗
NASA NTRS1993

On the structure of solar and stellar coronae - Loops and loop heat transport

We discuss the principal constraints on mechanisms for structuring and heating the outer atmospheres - the coronae - of stars. We argue that the essential cause of highly localized heating in the coronae of stars like the sun is the spatially intermittent nature of stellar surface magnetic fields, and that the spatial scale of the resulting coronal structures is related to the spatial structure of the photospheric fields. We show that significant constraints on coronal heating mechanisms derive from the observed variations in coronal emission, and, in addition, show that the observed structuring perpendicular to coronal magnetic fields imposes severe constraints on mechanisms for heat dispersal in the low-beta atmosphere. In particular, we find that most of commonly considered mechanisms for heat dispersal, such as anomalous diffusion due to plasma turbulence or magnetic field line stochasticity, are much too slow to account for the observed rapid heating of coronal loops. The most plausible mechanism appears to be reconnection at the interface between two adjacent coronal flux bundles. Based on a model invoking hyperresistivity, we show that such a mechanism naturally leads to dominance of isolated single bright coronal loops and to bright coronal plasma structures whose spatial scale transverse to the local magnetic field is comparable to observed dimensions of coronal X-ray loops.

Litwin, Christof↗
DOE OSTI2024

Magnetochiral tunneling in paramagnetic Co 1/3 NbS 2

Electric currents have the intriguing ability to induce magnetization in nonmagnetic crystals with sufficiently low crystallographic symmetry. Some associated phenomena include the non-linear anomalous Hall effect in polar crystals and the nonreciprocal directional dichroism in chiral crystals when magnetic fields are applied. In this work, we demonstrate that the same underlying physics is also manifested in the electronic tunneling process between the surface of a nonmagnetic chiral material and a magnetized scanning probe. In the paramagnetic but chiral metallic compound Co 1/3 NbS 2 , the magnetization induced by the tunneling current is shown to become detectable by its coupling to the magnetization of the tip itself. This results in a contrast across different chiral domains, achieving atomic-scale spatial resolution of structural chirality. To support the proposed mechanism, we used first-principles theory to compute the chirality-dependent current-induced magnetization and Berry curvature in the bulk of the material. Our demonstration of this magnetochiral tunneling effect opens up an avenue for investigating atomic-scale variations in the local crystallographic symmetry and electronic structure across the structural domain boundaries of low-symmetry nonmagnetic crystals.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Structural weight analysis of hypersonic aircraft

The weights of major structural components of hypersonic, liquid hydrogen fueled aircraft are estimated and discussed. The major components are the body structure, body thermal protection system tankage and wing structure. The method of estimating body structure weight is presented in detail while the weights of the other components are estimated by methods given in referenced papers. Two nominal vehicle concepts are considered. The advanced concept employs a wing-body configuration and hot structure with a nonintegral tank, while the potential concept employs an all body configuration and cold, integral pillow tankage structure. Characteristics of these two concepts are discussed and parametric data relating their weight fractions to variations in vehicle shape and size design criteria and mission requirements, and structural arrangement are presented. Although the potential concept is shown to have a weight advantage over the advanced, it involves more design uncertainties since it is farther removed in design from existing aircraft.

Ardema, M. D.↗
NASA NTRS1992

Interplanetary magnetic flux - Measurement and balance

A new method for determining the approximate amount of magnetic flux in various solar wind structures in the ecliptic (and solar rotation) plane is developed using single-spacecraft measurements in interplanetary space and making certain simplifying assumptions. The method removes the effect of solar wind velocity variations and can be applied to specific, limited-extent solar wind structures as well as to long-term variations. Over the 18-month interval studied, the ecliptic plane flux of coronal mass ejections was determined to be about 4 times greater than that of HFDs.

Mccomas, D. J.↗
NASA NTRS1992

Mode interaction in stiffened composite shells under combined mechanical and thermal loadings

Stiffened shells of various configurations fabricated out of composite materials find extensive applications in aircraft structures. Two distinctive modes of buckling dominate structural response of stiffened panels, viz. the short-wave local mode in which the shell skin buckles essentially between the stiffeners and the long-wave overall mode in which the shell skin buckles carrying the stiffeners with it. In optimized designs, the critical stresses corresponding to these modes of buckling would be close to each other. This leads to a nonlinear mode interaction which is recognized to be the principal cause of the failure of stiffened structures. If the structure is subjected to through-the-thickness thermal gradients, then large-wave bending effects would begin to occur well below the overall critical load and these would play the role of overall imperfections. The load carrying capacity would be significantly diminished as a result of interaction of local buckling with overall thermal distortions. The analysis of this problem using standard finite element techniques can be shown to be prohibitively expensive for design iterations. A concept which would greatly facilitate the analysis of mode interaction is advanced. We note that the local buckling occurs in a more or less periodic pattern in a structure having regular spacings of stiffeners. Thus it is a relatively simple matter to analyze the local buckling and the second order effects (which are essential for modeling postbuckling phenomena) using a unit cell of the structure. Once analyzed, these dormations are embedded in a shell element. Thus, a shell element could span several half-waves of local buckling and still be able to depict local buckling effects with requisite accuracy. A major consequence of the interaction of overall buckling/bending is the slow variation of the local buckling amplitude across the structure - the phenomenon of 'amplitude modulation' - and this is accounted for in the present model by letting the scaling parameter of the local mode vary according to a 'slowly varying' function. The construction of the analytical model involves essentially two stages and these are described briefly.

Sridharan, Srinivasan↗
DOE OSTI2024

RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures

The Protein Data Bank (PDB) was established as the first open-access digital data resource in biology and medicine in 1971 with seven X-ray crystal structures of proteins. Today, the PDB houses >210 000 experimentally determined, atomic level, 3D structures of proteins and nucleic acids as well as their complexes with one another and small molecules ( e.g. approved drugs, enzyme cofactors). These data provide insights into fundamental biology, biomedicine, bioenergy and biotechnology. They proved particularly important for understanding the SARS-CoV-2 global pandemic. The US-funded Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) and other members of the Worldwide Protein Data Bank (wwPDB) partnership jointly manage the PDB archive and support >60 000 `data depositors' (structural biologists) around the world. wwPDB ensures the quality and integrity of the data in the ever-expanding PDB archive and supports global open access without limitations on data usage. The RCSB PDB research-focused web portal at https://www.rcsb.org/ (RCSB.org) supports millions of users worldwide, representing a broad range of expertise and interests. In addition to retrieving 3D structure data, PDB `data consumers' access comparative data and external annotations, such as information about disease-causing point mutations and genetic variations. RCSB.org also provides access to >1 000 000 computed structure models (CSMs) generated using artificial intelligence/machine-learning methods. To avoid doubt, the provenance and reliability of experimentally determined PDB structures and CSMs are identified. Related training materials are available to support users in their RCSB.org explorations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Scattering of lower hybrid radio frequency waves by cylindrical turbulent structures in the plasma edge in tokamaks

Lower hybrid (LH) radio frequency (RF) waves are used in fusion tokamak devices to generate non-inductively toroidal currents. LH waves are effective in imparting toroidal momentum to electrons in the core of the confined plasma. Since the LH waves are generated by wave guide structures near the wall of a tokamak, the waves have to propagate through a turbulent plasma in the edge region before coupling to the core. It is especially important to quantify the effect of this plasma region on the propagation characteristics of the LH waves, since fusion reactors like ITER will have an extended edge region. Structures in the plasma edge like filaments and blobs which have highly varying density fluctuations compared to the background density, span radial spatial scales that are comparable to the LH wavelength. We study the scattering of the LH waves by the filamentary structures using Maxwell's equations, in which the plasma permittivity is given by the cold plasma dispersion tensor. The collisional absorption of LH waves in the edge region is included by a modification to the elements of the dispersion tensor. The filaments are assumed to be cylindrical with the axis predominantly aligned along the direction of the toroidal magnetic field. Our studies are both analytical and numerical [1,2] and show that these structures can lead to reflection, refraction, diffraction, and side-scattering of both an incident LH plane wave and a Gaussian beam. We will present a variety of different density variations and collisional absorption rates in plasmas with filamentary structures of varying sizes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1981

The broad-band spectra and variability of compact nonthermal sources

It is noted that in approximately a dozen sources, nearly simultaneous infrared and/or visual spectra are available, making it possible to examine the relationship between the infrared-visual and radio regimes. A simple transition to the steeper infrared spectra is seen as likely with a mean break wavelength of approximately 300 microns in the rest frame. These observations indicate a tapered source geometry, with the smallest structures roughly on the order of 10 to the 16th cm as estimated from the spectral break; this is consistent with scales estimated from optical variability time scales. Large amplitude variations on a six-month time interval are found to be fairly infrequent in most of the sources. A relatively model-independent way of categorizing flux variations as due to changes in source scale, or structure or the slope of the electron energy spectrum is suggested.

Jones, T. W.↗
DOE OSTI2022

Harnessing structural stochasticity in the computational discovery and design of microstructures

This paper presents a deep generative model-based design methodology for tailoring the structural stochasticity of microstructures. Although numerous methods have been established for designing deterministic (periodic) or stochastic microstructures, a systematic design approach that allows the unified treatment of both deterministic and stochastic microstructure design domains has yet to be created. The proposed methodology resolves this issue by learning a unified feature space that embodies diverse structural patterns with continuously varying stochasticity levels. A highly diverse microstructure database is established to incorporate various types of deterministic and stochastic microstructure patterns. A property-aware deep generative model is proposed to learn a unified feature space of the structural characteristics, as well as the relationship between structure features and properties of interest. Autoencoder (AE), Variational Autoencoder (VAE), and Adversarial Autoencoder (AAE) are compared to understand their relative merits in the property-aware learning of the unified feature space. Microstructural designs with tailorable stochasticity and properties are obtained by searching the unified feature space. Multiple design cases are presented to demonstrate the capability of designing microstructures for structural stochasticity and properties. Furthermore, the proposed method is employed to create stochastically graded structures, which manipulate the mechanical behaviors by varying the local stochasticity of the structure.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Parametric study in weld mismatch of longitudinally welded SSME HPFTP inlet

Welded joints are an essential part of pressure vessels such as the Space Shuttle Main Engine (SSME) Turbopumps. Defects produced in the welding process can be detrimental to weld performance. Recently, review of the SSME high pressure fuel turbopump (HPFTP) titanium inlet x rays revealed several weld discrepancies such as penetrameter density issues, film processing discrepancies, weld width discrepancies, porosity, lack of fusion, and weld offsets. Currently, the sensitivity of welded structures to defects is of concern. From a fatigue standpoint, weld offset may have a serious effect since local yielding, in general, aggravates cyclic stress effects. Therefore, the weld offset issue is considered. Using the finite element method and mathematical formulations, parametric studies were conducted to determine the influence of weld offsets and a variation of weld widths in longitudinally welded cylindrical structures with equal wall thickness on both sides of the joint. From the study, the finite element results and theoretical solutions are presented.

Min, J. B.↗
NASA NTRS1998

Observation and Modeling of the Solar Transition Region: A Quasi-Static Loops Model with Implications for Heating the Lower Transition Region - 1

We report on observations of the solar atmosphere in several extreme ultraviolet and far-ultraviolet bandpasses obtained by the Multi-Spectral Solar Telescope Array, a rocket borne spectroheliograph, on flights in 1987, 1991, and 1994, spanning the last solar maximum. Quiet sun emission observed in the 171 A - 175 A bandpass, which includes lines of 0Ov, O vi, Fe ix, and Fe x, has been analyzed to test models of the temperatures and geometries of the structures responsible for this emission. Analyses of intensity variations above the solar limb reveal scale heights consistent with a quiet sun plasma temperature of 500 000 K less than or equal to T(sub e) less than or equal to 800 000 K. Intensity modulations in the quiet sun are observed to occur on a scale comparable to the supergranular scale. The structures responsible for the quiet sun EUV emission are modeled as small quasi-static loops. We find that the emission predicted by loop models with maximum temperatures between 700 000 K and 900 000 K are consistent with our observations. We also present a preliminary comparison of the predictions of our models with observations of diagnostic spectral line ratios obtained from previous observers. We discuss the implications a distribution of loops of the type we model here would have for heating the lower transition region. Finally, in fight of the models we calculate here, we briefly review the current state of knowledge concerning the contributions thermal conduction from coronal (T(sub e) greater than or equal to 10(exp 6) K) and upper transition region (10(exp 5) K less than T(sub e) less than 10(esp 6) K) structures make to lower transition region emission. We argue that the evidence which has lead many authors to conclude that the interface of hotter and cooler plasmas makes a negligible contribution to lower transition region emission is much less compelling in light of recent observations and analyses. We further argue that it is the interface of chromospheric material with structures such as loops that have sub-coronal peak temperatures (i.e. less than 900 000 K) that makes the dominant contribution to lower transition region emission in the quiet sun.

Oluseyi, Hakeem M.↗
DOE OSTI2024

Chiral Kirigami for Bend‐Tolerant Reconfigurable Hologram with Continuously Variable Chirality Measures

Abstract Despite the commonality of static holograms, the holography with multiple information layers and reconfigurable grey‐scale images at communication frequencies remain a confluence of scientific challenges. One well‐known difficulty is the simultaneous modulation of phase and amplitude of electromagnetic wavefronts with a high modulation depth. A less appreciated challenge is scrambling of the information and images with hologram bending. Here, this work shows that chirality‐guided pixelation of plasmonic kirigami sheets enables tunable multiplexed holography at terahertz (THz) frequencies. The convex and concave structures with slanted Au strips exhibit gradual variations in geometries facilitating modulation of light ellipticity reaching 40 deg. Real‐time switching of 3D images of the letter “ M ” and the Mona Lisa demonstrates the possibility of complex grey‐scale information content and importance of continuously variable mirror asymmetry. Microscale chirality measures of each pixel experiences little change with bending while retaining controllable reconfigurability upon stretching, which translates to remarkable resilience of chiral holograms to bending. Simplicity of their design with local chirality measures opens the door to information technologies with fault‐tolerant THz encryption, wearable holographic devices, and new communication technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of dietary fiber fermentation on short‐chain fatty acid production and microbial composition in vitro

Abstract BACKGROUND The efficient utilization of fiber‐rich co‐products is important for optimizing feed resource utilization and animal health. This study was conducted to evaluate the fermentation characteristics of fiber‐rich co‐products, which had equal quantities of total dietary fiber (TDF), at different time points using batch in vitro methods. It considered their gas production, short‐chain fatty acid (SCFA) production, and microbial composition. RESULTS The fermentation of wheat bran (WB) and oat bran (OB) showed higher and faster ( P < 0.05) gas and SCFA production than corn bran (CB), sugar beet pulp (SBP), and soybean hulls (SH). The α ‐diversity was higher in the CB, SBP, and SH groups than in the WB and OB groups ( P < 0.05). At the phylum level, OB and WB fermentation showed lower ( P < 0.05) relative abundance of Actinobacteria than the CB, SBP, and SH groups. At the genus level, OB and WB fermentation increased the Enterococcus population in comparison with the CB, SBP, and SH groups, whereas CB and SBP fermentation improved the relative abundance of the Christensenellaceae R‐7 group more than the WB, OB, and SH groups ( P < 0.05). CONCLUSION Overall, WB and OB were rapidly fermented by fecal microbiota, in contrast with SBP, SH, and CB. Fermentation of different fiber‐rich co‐products with an equal TDF content gives different responses in terms of microbial composition and SCFA production due to variations in their physicochemical properties and molecular structure. © 2020 Society of Chemical Industry

Bai, Yu↗