SEARCH · Search NASA

Results for “Structure elucidation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54

All sources NASA NTRS DOE OSTI

DOE OSTI2015

Advances in methods to obtain and characterise room temperature magnetic ZnO

We report the existence of magnetic order at room temperature in Li-doped ZnO microwires after low energy H{sup +} implantation. The microwires with diameters between 0.3 and 10 μm were prepared by a carbothermal process. We combine spectroscopy techniques to elucidate the influence of the electronic structure and local environment of Zn, O, and Li and their vacancies on the magnetic response. Ferromagnetism at room temperature is obtained only after implanting H{sup +} in Li-doped ZnO. The overall results indicate that low-energy proton implantation is an effective method to produce the necessary amount of stable Zn vacancies near the Li ions to trigger the magnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Oxidation of GaSb(100) and its control studied by scanning tunneling microscopy and spectroscopy

Atomic-scale knowledge and control of oxidation of GaSb(100), which is a potential interface for energy-efficient transistors, are still incomplete, largely due to an amorphous structure of GaSb(100) oxides. We elucidate these issues with scanning-tunneling microscopy and spectroscopy. The unveiled oxidation-induced building blocks cause defect states above Fermi level around the conduction-band edge. By interconnecting the results to previous photoemission findings, we suggest that the oxidation starts with substituting second-layer Sb sites by oxygen. Adding small amount of indium on GaSb(100), resulting in a (4 × 2)-In reconstruction, before oxidation produces a previously unreported, crystalline oxidized layer of (1 × 3)-O free of gap states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Measurement of elastoresistivity at finite frequency by amplitude demodulation

Elastoresistivity, the relation between resistivity and strain, can elucidate subtle properties of the electronic structure of a material and is an increasingly important tool for the study of strongly correlated materials. To date, elastoresistivity measurements have been predominantly performed with quasi-static (DC) strain. In this work, we demonstrate a method for using AC strain in elastoresistivity measurements. A sample experiencing AC strain has a time-dependent resistivity, which modulates the voltage produced by an AC current; this effect produces time-dependent variations in resisitivity that are directly proportional to the elastoresistivity, and which can be measured more quickly, with less strain on the sample, and with less stringent requirements for temperature stability than the previous DC technique. Example measurements between 10 Hz and 3 kHz are performed on a material with a large, well-characterized and temperature dependent elastoresistivity: the representative iron-based superconductor BaFe 1:975 Co 0:025 As 2 . These measurements yield a frequency independent elastoresistivity and reproduce results from previous DC elastoresistivity methods to within experimental accuracy. We emphasize that the dynamic (AC) elastoresistivity is a distinct material-speci c property that has not previously been considered.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Hydrogen segregation to inclined Σ3 < 110 > twin grain boundaries in nickel

Low-mobility twin grain boundaries dominate the microstructure of grain boundary-engineered materials and are critical to understanding their plastic deformation behaviour. The presence of solutes, such as hydrogen, has a profound effect on the thermodynamic stability of the grain boundaries. This work examines the case of a Σ3 grain boundary at inclinations from 0° ≤ Φ ≤ 90°. The angle Φ corresponds to the rotation of the Σ3 (1 1 1) < 1 1 0 > (coherent) into the Σ3 (1 1 2) < 1 1 0 > (lateral) twin boundary. To this end, atomistic models of inclined grain boundaries, utilising empirical potentials, are used to elucidate the finite-temperature boundary structure while grand canonical Monte Carlo models are applied to determine the degree of hydrogen segregation. In order to understand the boundary structure and segregation behaviour of hydrogen, the structural unit description of inclined twin grain boundaries is found to provide insight into explaining the observed variation of excess enthalpy and excess hydrogen concentration on inclination angle, but the explanatory power is limited by how the enthalpy of segregation is affected by hydrogen concentration. At higher concentrations, the grain boundaries undergo a defaceting transition. In order to develop a more complete mesoscale model of the interfacial behaviour, an analytical model of boundary energy and hydrogen segregation that relies on modelling the boundary as arrays of discrete 1/3 < 1 1 1 > disconnections is constructed. Lastly, the complex interaction of boundary reconstruction and concentration-dependent segregation behaviour exhibited by inclined twin grain boundaries limits the range of applicability of such an analytical model and illustrates the fundamental limitations for a structural unit model description of segregation in lower stacking fault energy materials.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Resonances above the proton threshold in 26Si

26Al remains an intriguing target for observational gamma-ray astronomy, thanks to its characteristic decay. The 25Al(p, )26Si reaction is part of a chain that bypasses the production of the observable 26Alg in favor of the isomeric state; its rate at novae temperatures is dominated by a resonance around 400 keV, the precise location and J assignment of which has been hotly debated. Considerable confusion in this regard has arisen from the use of outdated excitation energies and masses. Here, a reanalysis of previous work is completed to first, elucidate the confusion regarding the level structure just above the proton threshold, and second, provide focus to future studies.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Employing Fracture Statistics to Track Cell Reliability Through Module Fabrication

In this work we demonstrate how fracture statistics may be employed to track cell reliability through module fabrication steps. We were able to detect how cell cutting equipment could reduce cell fracture strain by 25 % as well as increase its variability. A smaller reduction was found to result from the ribbon soldering operation, and all cells measured were weaker when strained in an orientation perpendicular to the gridlines. Cell fracture measurements were found to be consistent with the number of cracked cells experienced in full sized modules exposed to mechanical loading. A structural mechanics model was created to elucidate how the requisite fracture strain is developed in a cell encapsulated within a PV module and demonstrates that this strain decreases more than 50 % from its center to edge when placed within the inner loading span of four-point flexure. The associated implications on the apparent cell strength is examined with an effective volume treatment.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2024

A brief review on strain engineering of ferroelectric K x Na 1- x NbO 3 epitaxial thin films: Insights from phase-field simulations

Strains play a pivotal role in determining the phase equilibrium, domain configuration, and functional properties of the low-dimensional ferroelectrics. There is growing interest in the strain engineering of ferroelectric K x Na 1- x NbO 3 (KNN) epitaxial thin films, which exhibit excellent physical properties and promise as eco-friendly alternatives to lead-based ferroelectrics for microdevice applications. Further, advances have been made in understanding the phase equilibria and transitions, domains and domain walls, and their relations to the physical properties of KNN epitaxial thin films using a combination of experiments and theoretical modeling, particularly phase-field simulations. Here, we review recent progress in these aspects and showcase the phase-field method for establishing strain phase diagrams, elucidating the domain and domain wall structures at equilibrium, and predicting the structure–property relationships in ferroelectric KNN thin films. We also discuss challenges and opportunities to further advance our understanding of KNN thin films and potentially unlock new functionalities by leveraging phase-field simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Photodamage and Repair in Higher Plant Photosynthesis (Final Technical Report)

Elucidation of the functional properties and structural organization of membrane protein complexes is one of the central objectives of current biochemical investigation. One of the most intriguing aspects of membrane protein function is its role in the mediation of energy transduction in photosynthetic organisms. Light energy, which is the product of a most violent physical process, fusion, is transformed into biological energy equivalents utilized by the photosynthetic cell. This photosynthetic process provides both the carbohydrate that lies at the base of virtually all food chains and, as a byproduct, all of the atmospheric oxygen utilized by heterotrophic organisms. The photosynthetic apparatus, however, is quite susceptible to damage by Reactive Oxygen Species (ROS). These species include O2 ·– , ·OH, H 2 O 2 and 1 O 2 . The production of ROS is an unavoidable byproduct of electron transport under aerobic conditions and these can damage lipids, nucleic acids and proteins. Our research has centered on the identification of amino acid oxidative damage which occurs in the vicinity of photosynthetic energy transfer cofactors. These cofactors participate in excitation energy transfer and linear electron transport within Photosystem II, the Cytochrome b 6 ƒ complex and Photosystem I. Additionally, we have participated in a number of productive collaborations leveraging our expertise in photosynthetic measurements and mass spectrometry to assist other investigators in their research.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Boundary Layer Controls on the Shallow-to-Deep Cumulus Transition (Final Technical Report)

This project advanced our understanding of the processes governing cumulus cloud formation and provides an improved observational basis for validating earth system models. To be specific, the project used laser- and radar-remote sensors to examine the physical properties of updrafts that rise from earth’s surface and initiate clouds deeper in the atmosphere. These updrafts comprise “thermals” and “plumes” and occur at small spatial and temporal scales (e.g., 10s of minutes, 100s of meters). These small scales preclude explicit representation in most earth system and climate models, and thus necessitate “sub-grid-scale” parameterization of updraft processes. The innovation of this project was to directly measure the size, shape, strength and water vapor content of these updrafts with Doppler and Raman lidars, respectively, and to link these updraft properties to cloud processes using vertically pointed weather radars. The resulting data sets comprise 100s of thousands of updrafts and thousands of clouds, which far exceeds previous efforts, and thereby provides a robust statistical and physical representation of these processes. From these large datasets the project produced a sequence of scientific analyses that: (1) Elucidate how variations in the turbulent structure of the convective boundary layer control shallow cumulus convection, (2) Quantify the upward transport of water vapor to cloud base via thermals and plumes, (3) Validate large-eddy simulations of updrafts and shallow convective clouds, (4) Demonstrate a size-to-strength relationship between updraft width and updraft speed, and (5) Demonstrate how updrafts interact with the stability at the top of the convective boundary layer to modulate the depth and vigor of convective clouds. These results have been disseminated via several published journal articles, academic theses, and conference presentations. Collectively these results contribute to the Atmospheric System Research (ASR) program’s goal to “improve understanding of the key cloud, aerosol, precipitation, and radiation processes that affect the Earth’s radiative balance and hydrological cycle, particularly processes that limit the predictive ability of regional and global earth system models”.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Structural Basis for the Lipopolysaccharide Export Activity of the Bacterial Lipopolysaccharide Transport System

Gram-negative bacteria have a dense outer membrane (OM) coating of lipopolysaccharides, which is essential to their survival. This coating is assembled by the LPS (lipopolysaccharide) transport (Lpt) system, a coordinated seven-subunit protein complex that spans the cellular envelope. LPS transport is driven by an ATPase-dependent mechanism dubbed the “PEZ” model, whereby a continuous stream of LPS molecules is pushed from subunit to subunit. This review explores recent structural and functional findings that have elucidated the subunit-scale mechanisms of LPS transport, including the novel ABC-like mechanism of the LptB2FG subcomplex and the lateral insertion of LPS into the OM by LptD/E. New questions are also raised about the functional significance of LptA oligomerization and LptC. The tightly regulated interactions between these connected subcomplexes suggest a pathway that can react dynamically to membrane stress and may prove to be a valuable target for new antibiotic therapies for Gram-negative pathogens.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1986

Radiatively driven winds from magnetic, fast-rotating stars

An analytical procedure is developed to solve the magnetohydrodynamic equations for the stellar wind problem in the strong-magnetic field, optically thick limit for hot stars. The slow-mode, Alfven, and fast-mode critical points are modified by the radiation terms in the force equation but in a manner that can be treated relatively easily. Once the velocities at the critical points and the distances to the points are known, the streamline constants are determined in a straight-forward manner. This allows the structure of the wind to be elucidated without recourse to complicated computational schemes.

Nerney, S.↗

NASA NTRS1990

Kinetics and mechanism of soot formation in hydrocarbon combustion

The focus of this work was on kinetic modeling. The specific objectives were: detailed modeling of soot formation in premixed flames, elucidation of the effects of fuel structure on the pathway to soot, and the development of a numerical technique for accurate modeling of soot particle coagulation and surface growth. Those tasks were successfully completed and are briefly summarized.

Frenklach, Michael↗

NASA NTRS1993

Crystal growth of enzymes in low gravity (L-5)

Recent developments in protein engineering have expanded the possibilities of studies of enzymes and other proteins. Now such studies are not limited to the elucidation of the relationship between the structure and function of the protein. They also aim at the production of proteins with new and practical functions, based on results obtained during investigation of structure and function. For continuing research in this field, investigation of the tertiary structure of proteins is important. X-ray diffraction of single crystals of protein is usually used for this purpose. The main difficulty is the preparation of the crystals. The theme of the research is to prepare such crystals at very low gravity, with the main purpose being to obtain large single crystals of proteins suitable for x-ray diffraction studies.

Morita, Yuhei↗

NASA NTRS1999

Effects of Microgravity on the Formation of Aerogels

This paper describes research to investigate fundamental aspects of the effects of microgravity on the formation of the microstructure of metal oxide alcogels and aerogels. We are studying the role of gravity on pore structure and gel uniformity in collaboration with Marshall Space Flight Center (MSFC) on gelling systems under microgravity conditions. While this project was just initiated in May 1998, related research performed earlier is described along with the plans and rationale for the current microgravity investigation to provide background and describe newly developing techniques that should be useful for the current gellation studies. The role of gravity in materials processing must be investigated through the study of well-mastered systems. Sol-gel processed materials are near-perfect candidates to determine the effect of gravity on the formation and growth of random clusters from hierarchies of aggregated units. The processes of hydrolysis, condensation, aggregation and gellation in the formation of alcogels are affected by gravity and therefore provide a rich system to study under microgravity conditions. Supercritical drying of the otherwise unstable wet alcogel preserves the alcogel structure produced during sol-gel processing as aerogel. Supercritically dried aerogel provides for the study of material microstructures without interference from the effects of surface tension, evaporation, and solvent flow. Aerogels are microstructured, low density open-pore solids. They have many unusual properties including: transparency, excellent thermal resistance, high surface area, very low refractive index, a dielectric constant approaching that of air, and extremely low sound velocity. Aerogels are synthesized using sol-gel processing followed by supercritical solvent extraction that leaves the original gel structure virtually intact. These studies will elucidate the effects of microgravity on the homogeneity of the microstructure and porosity of aerogel. The presence of poorly controlled microporosity in aerogel leads to material non-uniformity that gives rise to increased light scattering. Investigation of the effect of gravity driven solute flows within microclusters and their effect on condensation and agglomeration reactions will enable us to improve the preparation and properties of aerogel. Increased clarity of images viewed through aerogel and decreased scattering from the pores of aerogel will significantly improve the prospects for large-scale adoption of aerogel in such applications as transparent insulating windows, high performance thermal insulation, and Cherenkov detectors.

Hunt, A. J.↗

NASA NTRS2009

Detection of Rossby Waves in Multi-Parameters in Multi-Mission Satellite Observations and HYCOM Simulations in the Indian Ocean

Rossby waves are difficult to detect with in situ methods. However, as we show in this paper, they can be clearly identified in multi-parameters in multi-mission satellite observations of sea surface height (SSH), sea surface temperature (SST) and ocean color observations of chlorophyll-a (chl-a), as well as 1/12-deg global HYbrid Coordinate Ocean Model (HYCOM) simulations of SSH, SST and sea surface salinity (SSS) in the Indian Ocean. While the surface structure of Rossby waves can be elucidated from comparisons of the signal in different sea surface parameters, models are needed to gain direct information about how these waves affect the ocean at depth. The first three baroclinic modes of the Rossby waves are inferred from the Fast Fourier Transform (FFT), and two-dimensional Radon Transform (2D RT). At many latitudes the first and second baroclinic mode Rossby wave phase speeds from satellite observations and model parameters are identified.

SSH (SEA SURFACE HEIGHT)↗

NASA NTRSDate not supplied

In-Space Laser Forming Simulated Under Thermal Vacuum (TVAC) Conditions

NASA Marshall Space Flight Center is investigating laser forming under thermal vacuum conditions representative of the space environment through a partnership with the DARPA NOM4D program. The thermal gradient mechanism (TGM) is used to bend a metal sheet towards the laser optics. Laser equipment and process parameters are being optimized for thermal vacuum conditions. Such conditions are representative of the extreme cold and hot temperatures and high vacuum that exist on orbit or on the lunar surface. in situ photogrammetry and thermography assess the bend/counterbend and elucidate the TGM in thermal vacuum. Structured light scanning and metallography after bending reveal the macroscopic and microscopic structure after TGM.

thermal vacuum↗

DOE OSTI2021

Employing Fracture Statistics to Track Cell Reliability Through Module Fabrication

14 SOLAR ENERGY↗

DOE OSTI2021

Understanding the Origin of Structural Diversity of DNA Double Helix

Deciphering the contribution of DNA subunits to the variability of its 3D structure represents an important step toward the elucidation of DNA functions at the atomic level. In the pursuit of that goal, our previous studies revealed that the essential conformational characteristics of the most populated “canonic” BI and AI conformational families of Watson–Crick duplexes, including the sequence dependence of their 3D structure, preexist in the local energy minima of the elemental single-chain fragments, deoxydinucleoside monophosphates (dDMPs). Those computations have uncovered important sequence-dependent regularity in the superposition of neighbor bases. The present work expands our studies to new minimal fragments of DNA with Watson–Crick nucleoside pairs that differ from canonic families in the torsion angles of the sugar-phosphate backbone (SPB). To address this objective, computations have been performed on dDMPs, cdDMPs (complementary dDMPs), and minimal fragments of SPBs of respective systems by using methods of molecular and quantum mechanics. These computations reveal that the conformations of dDMPs and cdDMPs having torsion angles of SPB corresponding to the local energy minima of separate minimal units of SPB exhibit sequence-dependent characteristics representative of canonic families. In contrast, conformations of dDMP and cdDMP with SPB torsions being far from the local minima of separate SPB units exhibit more complex sequence dependence.

59 BASIC BIOLOGICAL SCIENCES↗