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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Energetics and thermal structure of the middle atmosphere

A study of a large number of temperature measurements in the middle atmosphere shows a much more complex thermal structure of this region than described in the U.S. Standard Atmosphere, 1976. The mesopause height which is generally assumed to be at 80 km varies between 70 and 100 km, often with two minima in temperature at about 70 and 100 km and a maximum between 80-85 km. By solving the energy balance equation and the equations of continuity, the physical significance of the observed thermal structure is discussed in terms of the energetics of the various regions of the middle atmosphere. It is show that the solar UV radiation plays a major role only in the energy budget of the stratosphere and the lower thermosphere. The energetics of the mesosphere is primarily influenced by the dissipation of eddy energy. The temperature in the region is a good indicator of the eddy diffusivity and can be used in deriving the eddy diffusion coefficient.

Chandra, S.↗
NASA NTRS1992

Acoustic fatigue life prediction for nonlinear structures with multiple resonant modes

This report documents an effort to develop practical and accurate methods for estimating the fatigue lives of complex aerospace structures subjected to intense random excitations. The emphasis of the current program is to construct analytical schemes for performing fatigue life estimates for structures that exhibit nonlinear vibration behavior and that have numerous resonant modes contributing to the response.

Miles, R. N.↗
NASA NTRS1996

A Benchmark Problem for Development of Autonomous Structural Modal Identification

This paper summarizes modal identification results obtained using an autonomous version of the Eigensystem Realization Algorithm on a dynamically complex, laboratory structure. The benchmark problem uses 48 of 768 free-decay responses measured in a complete modal survey test. The true modal parameters of the structure are well known from two previous, independent investigations. Without user involvement, the autonomous data analysis identified 24 to 33 structural modes with good to excellent accuracy in 62 seconds of CPU time (on a DEC Alpha 4000 computer). The modal identification technique described in the paper is the baseline algorithm for NASA's Autonomous Dynamics Determination (ADD) experiment scheduled to fly on International Space Station assembly flights in 1997-1999.

Pappa, Richard S.↗
DOE OSTI2018

Direct Observation of Ion Pairing in Aqueous Nitric Acid Using 2D Infrared Spectroscopy

Ion–ion interactions and ion pairing play an important role in the properties of concentrated electrolyte solutions, yet remain difficult to study due to the heterogeneous and highly dynamic behavior of these systems. In concentrated acid solutions, these questions take on a further level of complexity because the structure of the aqueous proton itself is uncertain and may be influenced by the counterion. Here, we address these questions by studying the IR spectra of nitric acid as a function of concentration in H2O and comparing these to the spectra of several alkali nitrate salts. We show how the close proximity between cations and NO3– ions in solution at high concentration affect the IR spectra and therefore the molecular structures. Using two-dimensional IR spectroscopy, we demonstrate the formation of contracted ion pair configurations in nitric acid solutions between NO3– ions and H+(aq) via the observation of a distinct anisotropic intermolecular crosspeak between these species. By studying the concentration dependence of this spectral feature, we show that this ion-paired configuration exists in solution at concentrations as low as 2 M and suggests that the structure of H+(aq) solvation complex in these ion pairs differs from the structure in bulk solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structural and biochemical characterisation of Co 2+ -binding sites on serum albumins and their interplay with fatty acids

Serum albumin–Co 2+ interactions are of clinical importance. They play a role in mediating the physiological effects associated with cobalt toxicity and are central to the albumin cobalt binding (ACB) assay for diagnosis of myocardial ischemia. To further understand these processes, a deeper understanding of albumin–Co 2+ interactions is required. Here, we present the first crystallographic structures of human serum albumin (HSA; three structures) and equine serum albumin (ESA; one structure) in complex with Co 2+ . Amongst a total of sixteen sites bearing a cobalt ion across the structures, two locations were prominent, and they relate to metal-binding sites A and B. Site-directed mutagenesis and isothermal titration calorimetry (ITC) were employed to characterise sites on HSA. The results indicate that His9 and His67 contribute to the primary (putatively corresponding to site B) and secondary Co 2+ -binding sites (site A), respectively. The presence of additional multiple weak-affinity Co 2+ binding sites on HSA was also supported by ITC studies. Furthermore, addition of 5 molar equivalents of the non-esterified fatty acid palmitate (C16:0) reduced the Co 2+ -binding affinity at both sites A and B. The presence of bound myristate (C14:0) in the HSA crystal structures provided insight into the fatty acid-mediated structural changes that diminish the affinity of the protein toward Co 2+ . Together, these data provide further support for the idea that ischemia-modified albumin corresponds to albumin with excessive fatty-acid loading. Collectively, our findings provide a comprehensive understanding of the molecular underpinnings governing Co 2+ binding to serum albumin.

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DOE OSTI2026

Introduction to and comparison of deep learning and optimization approaches to analytical wake modeling of a tilted wind turbine

This paper introduces innovative optimization and deep learning techniques to enhance the prediction of complex wake dynamics in the downstream wind velocity of tilted wind turbines. Traditional methods for calibrating the Bastankhah wake model often lead to increased errors in wind velocity distribution due to overfitting of the local wake characteristics. To address this issue, we propose an additional global optimization step to reduce errors in wind velocity predictions with respect to various wake parameters. Despite this improvement, the Bastankhah model's axisymmetric Gaussian wake shape limits its accuracy for complex wake structures. Therefore, we also propose a deep learning approach, which demonstrates promising results by accurately modeling complex wake shapes across a broader range of tilt angles with minimal computational cost. The deep learning approach achieves near-identical predictions to high-fidelity large-eddy simulations, representing a promising advancement in wake modeling.

17 WIND ENERGY↗
NASA NTRS2008

Full-Field Strain Methods for Investigating Failure Mechanisms in Triaxial Braided Composites

Recent advancements in braiding technology have led to commercially viable manufacturing approaches for making large structures with complex shape out of triaxial braided composite materials. In some cases, the static load capability of structures made using these materials has been higher than expected based on material strength properties measured using standard coupon tests. A more detailed investigation of deformation and failure processes in large-unit-cell-size triaxial braid composites is needed to evaluate the applicability of standard test methods for these materials and to develop alternative testing approaches. This report presents some new techniques that have been developed to investigate local deformation and failure using digital image correlation techniques. The methods were used to measure both local and global strains during standard straight-sided coupon tensile tests on composite materials made with 12- and 24-k yarns and a 0 /+60 /-60 triaxial braid architecture. Local deformation and failure within fiber bundles was observed and correlations were made between these local failures and global composite deformation and strength.

Littell, Justin D.↗
DOE OSTI2022

Graph identification of proteins in tomograms ( GRIP‐Tomo )

Abstract In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases for refinement. We hypothesized that the topological connectivity of protein structures is invariant, and they are distinctive for the purpose of protein identification from distorted data presented in volume densities. Three‐dimensional densities of a protein or a complex from simulated tomographic volumes were transformed into mathematical graphs as observables. We systematically introduced data distortion or defects such as missing fullness of data, the tumbling effect, and the missing wedge effect into the simulated volumes, and varied the distance cutoffs in pixels to capture the varying connectivity between the density cluster centroids in the presence of defects. A similarity score between the graphs from the simulated volumes and the graphs transformed from the physical protein structures in point data was calculated by comparing their network theory order parameters including node degrees, betweenness centrality, and graph densities. By capturing the essential topological features defining the heterogeneous morphologies of a network, we were able to accurately identify proteins and homo‐multimeric complexes from 10 topologically distinctive samples without realistic noise added. Our approach empowers future developments of tomogram processing by providing pattern mining with interpretability, to enable the classification of single‐domain protein native topologies as well as distinct single‐domain proteins from multimeric complexes within noisy volumes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Electronic structure and thermoelectric properties of CoAsSb with post-DFT approaches

Here, we study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid functionals, selfconsistent linearized quasiparticle GW method (LQSGW), and LQSGW with simplified vertex corrections. By equating the bandgaps of each method from a rigid shift of the bands, we evaluate the contributions made to thermoelectric properties beyond the bandgap. In doing so, we evaluate the efficacy of a commonpractice: a rigid shift applied to less-costly electronic structure methods in order to gain some accuracy of the more-costly methods. We find that while the shift made the Seebeck coefficients much closer to one another than from the original electronic structures, there remain differences in the Goldsmid-Sharp (thermoelectric) bandgap between the methods and from the intended electronic bandgap. Additionally, some lasting differences in temperature dependence remain between the methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Multivalent optical cycling centers: towards control of polyatomics with multi-electron degrees of freedom

Optical control of polyatomic molecules promises new opportunities in precision metrology and fundamental chemistry, as well as quantum information and many-body science. Contemporary experimental and theoretical efforts have mostly focused on cycling photons via excitation of a single electron localized to an alkaline earth (group 2)-like metal center. In this paper, we consider pathways towards optical cycling in polyatomic molecules with multi-electron degrees of freedom, which arise from two or more cycling electrons localized to p-block post-transition metal and metalloid (group 13, 14, and 15) centers. Here, we characterize the electronic structure and rovibrational branching of several prototypical candidates using ab initio quantum chemical methods. Despite increased internal complexity and challenging design parameters, we find several molecules possessing quasi-closed photon cycling schemes with highly diagonal, visible and near-infrared transitions. Furthermore, we identify new heuristics for engineering optically controllable and laser-coolable polyatomic molecules with multi-electron cycling centers. Our results help elucidate the interplay between hybridization, repulsion, and ionicity in optically active species and provide new directions for using polyatomic molecules with complex electronic structure as a resource for quantum science and measurement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Probe Mössbauer Spectroscopy of BiNi{sub 0.96}{sup 57}Fe{sub 0.04}O{sub 3}

This paper presents results of a {sup 57}Fe probe Mössbauer spectroscopy study of the BiNi{sub 0.96}{sup 57}Fe{sub 0.04}O{sub 3} nickelate. The spectra measured above its TN demonstrate that Fe{sup 3+} cations heterovalently substitute for Ni{sup 2+} nickel (←Fe{sup 3+}), being stabilized on four sites of the nickel sublattice in the structure of BiNiO{sub 3}. Calculations in an ionic model with allowance for monopole and dipole contributions to the electric field gradient indicate that the parameters of electric hyperfine interactions between {sup 57}Fe probe atom nuclei reflect the specifics of the local environment of the nickel in the structure of the unsubstituted BiNiO{sub 3} nickelate. Below T{sup N}, Mössbauer spectra transform into a complex Zeeman structure, which is analyzed in terms of first-order perturbation theory with allowance for electric quadrupole interactions as a small perturbation of the Zeeman levels of the {sup 57}Fe hyperfine structure, as well as for specific features of the magnetic ordering of the Ni{sup 2+} cations in the nickelate studied.

36 MATERIALS SCIENCE↗
NASA NTRS1991

The high temperature creep behavior of oxides and oxide fibers

A thorough review of the literature was conducted on the high-temperature creep behavior of single and polycrystalline oxides which potentially could serve as fiber reinforcements in ceramics or metal matrix applications. Sapphire when oriented with the basal plane perpendicular to the fiber axis (c-axis oriented) is highly creep resistant at temperatures in excess of 1600 C and applied loads of 100 MPa and higher. Pyramidal slip is preferentially activated in sapphire under these conditions and steady-state creep rates in the range of 10(exp -7) to 10 (exp -8)/s were reported. Data on the creep resistance of polycrystalline beryllia suggest that C-axiz oriented single crystal beryllia may be a viable candidate as a fiber reinforcement material; however, the issure of fabricability and moisture sensitivity must be addressed for this material. Yttrium aluminum garnet (YAG) also appears to be a fiber candidate material having a high resistance to creep which is due to it's complex crystal structure and high Peierl resistance. The high creep resistance of garnet suggests that there may be other complex ternary oxides such as single crystal mullite which may also be candidate materials for fiber reinforcements. Finally, CVD and single crystal SiC, although not oxides, do possess a high resistance to creep in the temperature range between 1550 and 1850 C and under stresses of 110 to 220 MPa. From a review of the literature, it appears that for high creep resistant applications sapphire, silicon carbide, yttrium aluminum garnet, mullite, and beryllia are desirable candidate materials which require further investigation.

Jones, Linda E.↗
DOE OSTI2019

Pt–Ni Seed-Core-Frame Hierarchical Nanostructures and Their Conversion to Nanoframes for Enhanced Methanol Electro-Oxidation

Pt–Ni nanostructures are a class of important electrocatalysts for polymer electrolyte membrane fuel cells. This work reports a systematic study on the reaction mechanism of the formation of Pt–Ni seed-core-frame nanostructures via the seeded co-reduction method involving the Pt seeds and selective co-reduced deposition of Pt and Ni. The resultant structure consists of a branched Pt ultrafine seed coated with a pure Ni as rhombic dodecahedral core and selective deposition of Pt on the edges of the cores. Both the type of Pt precursor and the precursor ratio of Pt/Ni are critical factors to form the resulting shape of the seeds and eventually the morphology of the nanostructures. These complex hierarchical structures can be further graved into hollow Pt–Ni alloy nanoframes using acetic acid etching method. The larger surface area and higher number of low coordinate sites of the nanoframes facilitate the electrocatalytic activity and stability of Pt–Ni alloy for methanol oxidation as compared to their solid counterparts. This study elucidates the structural and compositional evolution of the complex nanoarchitectures and their effects on the electrocatalytic properties of the nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2005

The Future of Bio-technology

Hosts of technologies, most notably in electronics, have been on the path of miniaturization for decades and in 2005 they have crossed the threshold of the nano-scale. Crossing the nano-scale threshold is a milestone in miniaturization, setting impressive new standards for component-packing densities. It also brings technology to a scale at which quantum effects and fault tolerance play significant roles and approaches the feasible physical limit form many conventional "top-down" manufacturing methods. I will suggest that the most formidable manufacturing problems in nanotechnology will be overcome and major breakthroughs will occur in a host of technologies, when nanotechnology converges with bio-technology; i.e. I will argue that the future of bio-technology is in nanotechnology. In 2005, methods in molecular biology, microscopy, bioinformatics, biochemistry, and genetic engineering have focused considerable attention on the nano-scale. On this scale, biology is a kind of recursive chemistry in which molecular recognition, self-assembly, self-organization and self-referencing context-control lead to the emergence of the complexity of structures and processes that are fundamental to all life forms. While we are still far from understanding this complexity, we are on the threshold of being able to use at least some of these biological properties for .technology. I will discuss the use of biomolecules, such as DNA, RNA, and proteins as "tools" for the bio-technologist of the future. More specifically, I will present in some detail an example of how we are using a genetically engineered 60-kDa protein (HSP60) from an organism living in near boiling sulfuric acid to build nano-scale templates for arranging metallic nanoparticles. These "extremophile" HSP60s self-assemble into robust double-ring structures called "chaperonins," which further assemble into filaments and arrays with nanometer accuracy. I will discuss our efforts to use chaperonins to organize quantum dots, electronic and magnetic nano-particles for electronic and photonic applications.

Trent, Jonathan↗
NASA NTRS1984

Wuestite (Fe/1-x/O) - A review of its defect structure and physical properties

Such complexities of the Wustite structure as nonstoichiometry, ferric iron variable site distribution, long and short range ordering, and exsolution, yield complex physical properties. Magnesiowustite, a phase which has been suggested to occur in the earth's lower mantle, is also expected to exhibit many of these complexities. Geophysical models including the properties of (Mg, Fe)O should accordingly take into account the uncertainties associated with the synthesis and measurement of iron-rich oxides. Given the variability of the Fe(1-x)O structure, it is important that future researchers define the structural state and extent of exsolution of their samples.

Hazen, R. M.↗
DOE OSTI2018

Structure of the 30S ribosomal decoding complex at ambient temperature

The ribosome translates nucleotide sequences of messenger RNA to proteins through selection of cognate transfer RNA according to the genetic code. To date, structural studies of ribosomal decoding complexes yielding high-resolution data have predominantly relied on experiments performed at cryogenic temperatures. New light sources like the X-ray free electron laser (XFEL) have enabled data collection from macromolecular crystals at ambient temperature. Here, we report an X-ray crystal structure of the Thermus thermophilus 30S ribosomal subunit decoding complex to 3.45 Å resolution using data obtained at ambient temperature at the Linac Coherent Light Source (LCLS). We find that this ambient-temperature structure is largely consistent with existing cryogenic-temperature crystal structures, with key residues of the decoding complex exhibiting similar conformations, including adenosine residues 1492 and 1493. Minor variations were observed, namely an alternate conformation of cytosine 1397 near the mRNA channel and the A-site. Our serial crystallography experiment illustrates the amenability of ribosomal microcrystals to routine structural studies at ambient temperature, thus overcoming a long-standing experimental limitation to structural studies of RNA and RNA–protein complexes at near-physiological temperatures.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1998

Open Architecture Data System for NASA Langley Combined Loads Test System

The Combined Loads Test System (COLTS) is a new structures test complex that is being developed at NASA Langley Research Center (LaRC) to test large curved panels and cylindrical shell structures. These structural components are representative of aircraft fuselage sections of subsonic and supersonic transport aircraft and cryogenic tank structures of reusable launch vehicles. Test structures are subjected to combined loading conditions that simulate realistic flight load conditions. The facility consists of two pressure-box test machines and one combined loads test machine. Each test machine possesses a unique set of requirements or research data acquisition and real-time data display. Given the complex nature of the mechanical and thermal loads to be applied to the various research test articles, each data system has been designed with connectivity attributes that support both data acquisition and data management functions. This paper addresses the research driven data acquisition requirements for each test machine and demonstrates how an open architecture data system design not only meets those needs but provides robust data sharing between data systems including the various control systems which apply spectra of mechanical and thermal loading profiles.

Lightfoot, Michael C.↗
DOE OSTI2021

Mesoscale Frank–Kasper Crystal Structures from Dendron Assembly by Controlling Core Apex Interactions

Single-component polymeric materials open up a great potential for self-assembly into mesoscale complex crystal structures that are known as Frank-Kasper (FK) phases. Predicting the packing structures of the soft-matter spheres, however, remains a challenge even when the molecular design is precisely known. Here, we investigate the role of the molecules' enthalpic interaction in determining the low-symmetry crystal structures. To this end, we synthesize architecturally asymmetric dendrons by varying their apex functionalities and examine the packing structures of the second-generation (G2) dendritic wedges. Our work shows that weakening the hydrogen bonding of the dendron apex makes the particles softer and smaller, and leads to the formation of various FK structures at lower temperatures, including the new observation of a FK C14 phase in the cone-shaped dendron systems. As a consequence of the free energy balance between the particle's interfacial tension and the chain's stretching, various packing structures are mainly tuned by designing the hydrogen bonding interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗