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At least 469 records · Page 26

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DOE OSTI2022

Crystal Prediction and Design of Tunable Light Emission in BTB–Based Metal–Organic Frameworks

Metal-organic frameworks (MOFs) have recently been shown to exhibit unique mechanisms of luminescence based on charge transfer between structural units in the framework. These MOFs have the potential to be structural tuned for targeted emission with little or no metal participation. Here a computationally led, material design and synthesis methodology is presented that elucidates the mechanisms of light emission in interpenetrated structures comprised of metal centers (M = In, Ga, InGa, InEu) and BTB (1,3,5-Tris(4-carboxyphenyl)benzene) linkers, forming unique luminescent M-BTB MOF frameworks. Gas phase and periodic electronic structure calculations indicate that the intensity of the emission and the wavelength are overwhelmingly controlled by a combination of the number of interacting stacked linkers and their interatomic spacings, respectively. In the MOF, the ionic radii of the metal centers primarily control the expansion or shrinkage of the linker stacking distances. Experimentally, multiple M-BTB-based MOFs are synthesized and their photoluminescence was tested. Experiments validated the modeling by confirming that shifts in the crystal structure result in variations in light emission. Through this material design method, the mechanisms of tuning luminescence properties in interpenetrated M-BTB MOFs have been identified and applied to the design of MOFs with specific wavelength emission based on their structure.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Deep neural operators can predict the real-time response of floating offshore structures under irregular waves

The use of neural operators in a digital twin model of an offshore floating structure holds the potential for a significant shift in the prediction of structural responses and health monitoring, offering valuable real-time control insights. In this work, we investigate the effectiveness of three neural operators, namely the deep operator network (DeepONet), the Fourier neural operator (FNO), and the Wavelet neural operator (WNO), to accurately capture the responses of a floating structure under six different sea state codes (3 − 8) based on the wave characteristics described by the World Meteorological Organization (WMO). To further enhance the accuracy of the vanilla architecture of the neural operators, novel extensions, such as wavelet-DeepONet and self-adaptive WNO, are proposed in this paper. The results demonstrate that these high-precision neural operators can deliver structural responses more efficiently, up to two orders of magnitude faster than a dynamic analysis using conventional numerical solvers. Additionally, compared to gated recurrent units (GRUs), a commonly used recurrent neural network for time-series estimation, neural operators are both more accurate and efficient, especially in situations with limited data availability. Taken together, our study shows that FNO outperforms all other operators for approximating the mapping of one input functional space to the output space as well as for responses that have small bandwidth of the frequency spectrum. Conversely, DeepONet, with historical states, proves most accurate in learning the mapping of multiple input functions to the output space and capturing responses within a broad frequency spectrum.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Evaluation of Composite Structural Materials for Heliostat Cost Reduction

Structures manufactured from steel comprise up to 40% of a CSP heliostat's cost. Composite structures represent a potential opportunity to reduce this cost. A reference heliostat structural model has been created with a reflector area of 25m 2 . The design, constructed of low-carbon steel, pro-vides baseline deflection and stiffness under a 21 m/s operating wind speeds. Wind loads on the tracker structure are determined for both operating and stow conditions. An established roster of suitable metal alternative materials is considered including: glass, basalt, and carbon reinforced polymer (GFRP, BFRP, and CFRP respectively). Three heliostat components are investigated: the pylon, torque tube, and the purlin-strut assembly. Composite material properties are substituted for those of steel, and the beams are re-sized to match the original steel components' deflection under given wind loads. Weight and cost changes resulting from this resizing are evaluated. It is found that GFRP and BFRP represent a 3X–6X cost premium for the same operating deflection character-istics as steel across all three investigated component classes; with weight reduction only achieved for the purlin-strut assembly. While CFRP components can achieve approximately 25–75% weight savings depending on the application, this comes with a 9X–14X cost increase over the steel base-line for tube-type structures and roughly 5X cost increase when replacing c-channel structures. This work does not rule out the possibility of cost savings when the heliostat design and kinematics to take advantage of composites' specific properties.

14 SOLAR ENERGY↗

NASA NTRS1972

In-space fabrication of thin-film structures

A conceptual study of physical vapor-deposition processes for in-space fabrication of thin-film structures is presented. Potential advantages of in-space fabrication are improved structural integrity and surface reflectivity of free-standing ultra-thin films and coatings. Free-standing thin-film structures can find use as photon propulsion devices (solar sails). Other applications of the concept involve free-standing shadow shields, or thermal control coatings of spacecraft surfaces. Use of expendables (such as booster and interstage structures) as source material for the physical vapor deposition process is considered. The practicability of producing thin, textured, aluminum films by physical vapor deposition and subsequent separation from a revolving substrate is demonstrated by laboratory experiments. Heating power requirement for the evaporation process is estimated for a specific mission.

Lippman, M. E.↗

NASA NTRS1981

SPF/DB primary structure for supersonic aircraft (T-38 horizontal stabilizer)

The structural integrity and potential cost savings of superplastic forming/diffusion bonding (SPF/DB) titanium structure for future Supersonic Cruise Research (SCR) and military aircraft primary structure applications was demonstrated. Using the horizontal stabilizer of the T-38 aircraft as a baseline, the structure was redesigned to the existing criteria and loads, using SPF/DB titanium technology. The general concept of using a full-depth sandwich structure which is attached to a steel spindle, was retained. Trade studies demonstrated that the optimum design should employ double-truss, sinewave core in the deepest section of the surface, making a transition to single-truss core in the thinner areas at the leading and trailing edges and at the tip. At the extreme thin edges of the surface, the single-truss core was changed to dot core to provide for gas passages during the SPF/DB process. The selected SPF/DB horizontal stabilizer design consisted of a one-piece SPF/DB sinewave truss core panel, a trunnion fitting, and reinforcing straps. The fitting and the straps were mechanically fastened to the SPF/DB panel.

Delmundo, A. R.↗

NASA NTRS1980

Recent advances in structural technology for large deployable and erectable spacecraft

Ultra-low mass deployable and erectable truss structure designs for spacecraft are identified using computerized structural sizing techniques. Extremely slender strut proportions are shown to characterize minimum mass spacecraft which are designed for Shuttle transport to orbit. Analytical results are presented which demonstrate discrete element effects using a recently developed buckling theory for periodic lattice type structures. An analysis of fabrication imperfection effects on the surface accuracy of four different antenna reflector structures is summarized. This study shows the tetrahedral truss to have the greatest potential of the structures examined for application to accurate or large reflectors. A deployable module which can be efficiently transported is identified and shown to have significant potential for application to future antenna requirements. Recent investigations of erectable structure assembly are reviewed. Initial experiments simulating astronaut assembly by extra-vehicular activity (EVA) show that a pair of astronauts can achieve assembly times of 2-5 min/strut. Studies indicate that an automated assembler can achieve times of less than 1 min/strut on an around-the-clock basis.

Bush, H. G.↗

NASA NTRS1995

Evaluation of Braided Stiffener Concepts for Transport Aircraft Wing Structure Applications

Braided composite materials have potential for application in aircraft structures. Stiffeners, wing spars, floor beams, and fuselage frames are examples where braided composites could find application if cost effective processing and damage requirements are met. Braiding is an automated process for obtaining near-net shape preforms for fabrication of components for structural applications. Previous test results on braided composite materials obtained at NASA Langley indicate that damage tolerance requirements can be met for some applications. In addition, the braiding industry is taking steps to increase the material through-put to be more competitive with other preform fabrication processes. Data are presented on the compressive behavior of three braided stiffener preform fabric constructions as determined from individual stiffener crippling test and three stiffener wide panel tests. Stiffener and panel fabrication are described and compression data presented for specimens tested with and without impact damage. In addition, data are also presented on the compressive behavior of the stitched stiffener preform construction currently being used by McDonnell Douglas Aerospace in the NASA ACT wing development program.

Deaton, Jerry W.↗

NASA NTRS1978

Structural alignment sensor

Comparative Michelson interferometers are discussed as well as the operating range potential of a structural alignment sensor (SAS) which requires only one laser mode. Schematics are presented for the distance measurement logic, the basic SAS system, the SAS optical layout, the coarse measurement signal processor, and the measured range resolution.

Davis, L.↗

NASA NTRS1989

LaRC computational dynamics overview

Present research centers on the development of advanced computational methods for transient simulation analyses. Aircraft, launch vehicles and space structure components are potential applications, but primary focus is presently on large space structures. There are both in-house and out-of-house activities. The in-house activity centers around the development of a multibody simulation tool for truss-like structures called LATDYN for Large Angle Transient DYNamics. Multibody analysis involves articulation of structural components as well as robotic maneuvers. These items are necessary for construction (erection or deployment) of large space structures in orbit and the carrying out of certain operations on board the space station. Thus, part of the in-house activity involves the development of methods which treat the changing mass, stiffness and constraints associated with articulating systems. The out-of-house activity involves subcycling, development of large deformation/motion beam formulation, constraint stabilization and direct time integration transient algorithms in parallel computing.

Husner, J. M.↗

DOE OSTI2021

Excited Rydberg states in MoSe 2 /WSe 2 heterostructures

The functional form of Coulomb interactions in the transition metal dichalcogenides (TDMs) and other van der Waals solids is critical to many of their unique properties, e.g. strongly-correlated electron states, superconductivity and emergent ferromagnetism. This paper presents measurements of key excitonic energy levels in MoSe 2 /WSe 2 heterostructures. These measurements are obtained from resonance Raman experiments on specific Raman peaks only observed at excited states of the excitons. This data is used to validate a model of the Coulomb potential in these structures which predicts the exciton energies to within ~5 meV. This model is used to determine the effect of heterostructure formation on the single-particle band gaps of the layers and will have a wide applicability in designing the next generation of more complex TDM structures.

Materials Science↗

DOE OSTI2021

Genomic patterns of structural variation among diverse genotypes of Sorghum bicolor and a potential role for deletions in local adaptation

Genomic structural mutations, especially deletions, are an important source of variation in many species and can play key roles in phenotypic diversification and evolution. Previous work in many plant species has identified multiple instances of structural variations (SVs) occurring in or near genes related to stress response and disease resistance, suggesting a possible role for SVs in local adaptation. Sorghum [Sorghum bicolor (L.) Moench] is one of the most widely grown cereal crops in the world. It has been adapted to an array of different climates as well as bred for multiple purposes, resulting in a striking phenotypic diversity. In this study, we identified genome-wide SVs in the Biomass Association Panel, a collection of 347 diverse sorghum genotypes collected from multiple countries and continents. Using Illumina-based, short-read whole-genome resequencing data from every genotype, we found a total of 24,648 SVs, including 22,359 deletions. The global site frequency spectrum of deletions and other types of SVs fit a model of neutral evolution, suggesting that the majority of these mutations were not under any types of selection. Clustering results based on single nucleotide polymorphisms separated the genotypes into eight clusters which largely corresponded with geographic origins, with many of the large deletions we uncovered being unique to a single cluster. Even though most deletions appeared to be neutral, a handful of cluster-specific deletions were found in genes related to biotic and abiotic stress responses, supporting the possibility that at least some of these deletions contribute to local adaptation in sorghum.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1985

Study on utilization of advanced composites in fuselage structures of large transports

The potential for utilizing advanced composites in fuselage structures of large transports was assessed. Six fuselage design concepts were selected and evaluated in terms of structural performance, weight, and manufacturing development and costs. Two concepts were selected that merit further consideration for composite fuselage application. These concepts are: (1) a full depth honeycomb design with no stringers, and (2) an I section stringer stiffened laminate skin design. Weight reductions due to applying composites to the fuselages of commercial and military transports were calculated. The benefits of applying composites to a fleet of military transports were determined. Significant technology issues pertinent to composite fuselage structures were identified and evaluated. Program plans for resolving the technology issues were developed.

Johnson, R. W.↗

DOE OSTI2020

The potential of quantum annealing for rapid solution structure identification

Abstract The recent emergence of novel computational devices, such as quantum computers, coherent Ising machines, and digital annealers presents new opportunities for hardware-accelerated hybrid optimization algorithms. Unfortunately, demonstrations of unquestionable performance gains leveraging novel hardware platforms have faced significant obstacles. One key challenge is understanding the algorithmic properties that distinguish such devices from established optimization approaches. Through the careful design of contrived optimization tasks, this work provides new insights into the computation properties of quantum annealing and suggests that this model has the potential to quickly identify the structure of high-quality solutions. A meticulous comparison to a variety of algorithms spanning both complete and local search suggests that quantum annealing’s performance on the proposed optimization tasks is distinct. This result provides new insights into the time scales and types of optimization problems where quantum annealing has the potential to provide notable performance gains over established optimization algorithms and suggests the development of hybrid algorithms that combine the best features of quantum annealing and state-of-the-art classical approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

Background: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach that partially automates lead optimization workflow in silico, providing suggestions for modification hot spots. Results: The initial data collection is achieved with physics-based molecular dynamics simulation. Contact matrices are calculated as the preliminary features extracted from the simulations. To take advantage of the temporal information from the simulations, we enhanced contact matrices data with temporal dynamism representation, which are then modeled with unsupervised convolutional variational autoencoder (CVAE). Finally, conventional and CVAE-based clustering methods are compared with metrics to rank the submolecular structures and propose potential candidates for lead optimization. Conclusion: With no need for extensive structure-activity data, our method provides new hints for drug modification hotspots which can be used to improve drug potency and reduce the lead optimization time. It can potentially become a valuable tool for medicinal chemists.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1982

Image processing applied to gravity and topography data covering the continental United States

The applicability of fairly standard image processing techniques to processing and analyzing large geologic data sets in addressed. Image filtering techniques were used to interpolate between gravity station locations to produce a regularly spaced data array that preserves detail in areas with good coverage, and that produces a continuous tone image rather than a contour map. Standard image processing techniques were used to digitally register and overlay topographic and gravity data, and the data were displayed in ways that emphasize subtle but pervasive structural features. The potential of the methods is illustrated through a discussion of linear structures that appear in the processed data between the midcontinent gravity high and the Appalachians.

Arvidson, R. E.↗

NASA NTRS1987

Radiation from large space structures in low earth orbit with induced ac currents

Large conducting space structures in low earth orbit will have a nonnegligible motionally induced potential across their structures. The induced current flow through the body and the ionosphere causes the radiation of Alfven and lower hybrid waves. This current flow is taken to be ac and the radiated power is studied as a function of the ac frequency. The current may be ac due either to inductive coupling from the power system on the structure or by active modulation. A Space Station-like structure and tether are studied. For the Space Station structure the radiation impedance is particularly high for frequencies in the tens of kilohertz range which suggests that the Space Station may be efficient source of lower hybrid waves. The tether is also shown to be a generator of VLF waves up to source ac frequencies in the megahertz range. The implications for these two structures are discussed.

Hastings, D. E.↗

NASA NTRS1990

Advanced composites research and development for transport aircraft

This paper highlights past experiences, lessons learned, state-of-the-art and current research activities directed at providing an integrated 'affordable' data base for composite structures. Composite secondary and empennage structures are in production on several transport aircraft. The weight reduction potential of composite structures is well documented. However, the cost to develop and produce composite structures remains the major barrier to increased application of this technology to transport aircraft. Specific technology items that are being developed under the NASA Advanced Composites Technology Program are described. Materials, design concepts, structural mechanics methodology and manufacturing processes and equipment are under development or are emerging that are expected to lead to an integrated 'affordable' data base. Technology verification for the next decade is expected to require fabrication and testing of full-scale wing-box and fuselage-section components before certificatiaon can occur and production commitments can be made.

Davis, John G., Jr.↗

NASA NTRS1990

Shell structure and distribution of Cloudina, a potential index fossil for the terminal Proterozoic

Cloudina-bearing biosparites and biomicrites in the lower part of the Nama Group, Namibia, contain a wide morphological diversity of shell fragments that can all be attributed to the two named species C. hartmannae and C. riemkeae. The curved to sinuous tubular shells of Cloudina were multi-layered. Each shell layer was 8 to 50 micrometers thick and in the form of a slightly flaring tube with one end open and the other closed. Growth appears to have been periodic with successive shell layers forming within older layers. Each added layer was slightly elevated from the previous layer at the proximal end and was asymmetrically placed within the older layer so that only a portion of the new shell layer was fused to the previous layer. This type of growth left a relatively large unminerialized area between the shell layers which was often partially or fully occluded by early marine cements. The thin shell layers exhibit both plastic and brittle deformation and were likely formed of a rigid CaCO3-impregnated organic-rich material. Often the shell layers are preferentially dolomitized suggesting an original mineralogy of high-magnesian calcite. Both species in the Nama Group formed thickets, or perhaps bioherms, and this sedentary and gregarious habit suggests that Cloudina was probably a filter-feeding metazoan of at least a cnidarian grade of organization. The unusual shell structure of Cloudina gives rise to a characteristic suite of taphonomic and diagenetic features that can be used to identify Cloudina-bearing deposits within the Nama Group and in other terminal Proterozoic deposits around the world. Species of Cloudina occur in limestones from Brazil, Spain, China, and Oman in sequences consistent with a latest Proterozoic age assignment. In addition, supposed lower Cambrian, pre-trilobitic, shelly fossils from northwest Mexico and the White-Inyo Mountains in California and Nevada, including Sinotubulites, Nevadatubulus, and Wyattia, are all either closely related to or con-generic with Cloudina. Hence, it is probable that these outcrops are latest Proterozoic in age, and that Cloudina or Cloudina-like organisms were widely distributed at that time. It is possible, moreover, to suggest that metazoan biomineralization occurred on a global scale by the latest Proterozoic, at the same time that evidence for complex multicellularity and locomotion in animals appears in siliciclastic "Ediacaran" rocks in the form of body and trace fossils.

NASA Program Exobiology↗