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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.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Flow in a differentially rotated cylindrical drop at low Reynolds number

A liquid drop held captive between parallel disks that are differentially rotated is a model for the swirling flows induced by crystal rotation in the floating-zone process for growing semiconductor materials. An asymptotic analysis for a cylindrical drop is presented that elucidates the structure of the axisymmetric cellular motions caused by disk rotation at low Reynolds number. Variations of meniscus shape induced by these flows are described in the limit of small capillary number. Most cellular flow fields break the bifurcation point that corresponds to the Plateau-Rayleigh limit for the length of a static drop into two disjoint shape families and lower the maximum stable drop length. This effect is studied by a singular bifurcation analysis.

Harriott, G. M.↗
NASA NTRS1987

Nuclear techniques in studies of condensed matter

Nuclear techniques have played an important role in the studies of materials over the past several decades. For example, X-ray diffraction, neutron diffraction, neutron activation, and particle- or photon-induced X-ray emission techniques have been used extensively for the elucidation of structural and compositional details of materials. Several new techniques have been developed recently. Four such techniques are briefly reviewed which have great potential in the study and development of new materials. Of these four, Mossbauer spectroscopy, muon spin rotation, and positron annihilation spectroscopy techniques exploit their great sensitivity to the local atomic environments in the test materials. Interest in synchrotron radiation, on the other hand, stems from its special properties, such as high intensity, high degree of polarization, and high monochromaticity. It is hoped that this brief review will stimulate interest in the exploitation of these newer techniques for the development of improved materials.

Singh, Jag J.↗
NASA NTRS1990

Electron energy loss spectrometry of interstellar diamonds

The results are reported of electron energy loss spectra (EELS) measurements on diamond residues from carbonaceous meteorites designed to elucidate the structure and composition of interstellar diamonds. Dynamic effective medium theory is used to model the dielectric properties of the diamonds and in particular to synthesize the observed spectra as mixtures of diamond and various pi-bonded carbons. The results are shown to be quantitatively consistent with the idea that diamonds and their surfaces are the only contributors to the electron energy loss spectra of the diamond residues and that these peculiar spectra are the result of the exceptionally small grain size and large specific surface area of the interstellar diamonds.

Bernatowicz, Thomas J.↗
NASA NTRS1991

Mesoscale characteristics of a monsoon rainband

A Doppler-radar-based case study of a monsoonal rainband (MRB) observed on the evening of January 12, 1990 near Darwin, Austrialia, is presented. Convective and mesoscale circulation features of this system are elucidated. The structure of the MRB is similar to the conceptual model of Houze (1989). The convergence profiles observed in the stratiform region differed considerably from the classical Houze model. Divergence and not convergence existed at heights of 3-6 km. It is suggested that in the MRB stratiform region, consistent with the observed rearward advection of decaying convective cells, the observed mesoscale updraft/downdraft configuration is a result of decaying convection and not a separately evolving mesoscale process.

Keenan, T. D.↗
NASA NTRS1992

Lower temperature curing thermoset polyimides utilizing a substituted norbornene endcap

Methoxycarbonyl bridgehead substituted nadic diacid monomethyl ester, when used as an endcapping monomer, lowered the cure temperature of thermoset PMR polyimides without seriously affecting other desirable properties, such as glass transition temperature and thermal oxidative stability. The C-13 CP/MAS NMR of model compounds was used to follow the cure of resin systems using both the unmodified nadic endcap and the methoxycarbonyl-substituted endcap. Rheological analysis and differential scanning calorimetry DSC also provided evidence for the lower curing nature of the substituted endcap. Two regioisomers of the bridgehead-substituted endcap were isolated, and their chemical structures were elucidated by X-ray crystallography. The model compound and molecular modeling studies conducted ruled out the possibility of regioisomeric imide formation in the substituted endcaps.

Waters, John F.↗
NASA NTRS1993

Micrometeorite pre-solar diamonds from Greenland cryoconite?

An acid-resistant residue prepared from Greenland cryoconite has been investigated to determine whether the micrometeorite component within the cryoconite contains pre-solar material analogous to that found in primitive chondritic meteorites. The residue has been analyzed for carbon content and stable isotopic comparison, by electron probe micro-analysis (EPMA) for major element chemistry and then by a combination of X-ray diffraction (XRD) and transmission electron microscopy (TEM) to elucidate the structure of any constituent mineral phases. The cryoconite sample, which was collected ca. 25 km inland of the ice margin at the latitude of Sondre Stromfjord on the west coast of Greenland, was processed following procedures used on bulk meteorite samples for the isolation of pre-solar dust components.

Yates, P. D.↗
NASA NTRS1996

The Physics of Molecular Shocks in Star-Forming Regions

Molecular shocks are produced by the impact of the supersonic infall of gas and dust onto protostars and by the interaction of the supersonic outflow from the protostar with the circumstellar material. Infalling gas creates an accretion shock around the circumstellar disk which emits a unique infrared spectrum and which processes the interstellar dust as it enters the disk. The winds and jets from protostars also impact the disk, the infalling material, and the ambient molecular cloud core creating shocks whose spectrum and morphology diagnose the mass loss processes of the protostar and the orientation and structure of the star forming system. We discuss the physics of these shocks, the model spectra derived from theoretical models, and comparisons with observations of H2O masers, H2 emission, as well as other shocks tracers. We show the strong effect of magnetic fields on molecular shock structure, and elucidate the chemical changes induced by the shock heating and compression.

Hollenbach, David↗
NASA NTRS1993

(abstract) Geological Tour of Southwestern Mexico

Nineteen Landsat Themic Mapper quarter scenes, coregistered at 28.5 m spatial resolution with three arc second digital topographic data, were used to create a movie, simulating a flight over the Guerrero and Mixteco terrains of southwestern Mexico. The flight path was chosen to elucidate important structural, stratigraphic, and geomorphic features. The video, available in VHS format, is a 360 second animation consisting of 10 800 total frames. The simulated velocity during three 120 second flight segments of the video is approximately 37 000 km per hour, traversing approximately 1 000 km on the ground.

Landsat Thematic Mapper Mexico animation↗
NASA NTRS2012

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗
NASA NTRS2012

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗
NASA NTRS2010

Formation, Structure and Properties of Amorphous Carbon Char from Polymer Materials in Extreme Atmospheric Reentry Environments

Amorphous carbonaceous char produced from the pyrolysis of polymer solids has many desirable properties for ablative heat shields for space vehicles. Molecular dynamics simulations are presented to study the transformation of the local atomic structure from virgin polymer to a dense, disordered char [1]. Release of polymer hydrogen is found to be critical to allow the system to collapse into a highly coordinated char structure. Mechanisms of the char formation process and the morphology of the resulting structures are elucidated. Thermal conductivity and mechanical response of the resulting char are evaluated [2]. During reenty, the optical response and oxidative reactivity of char are also important properties. Results of ab initio computations of char optical functions [3] and char reactivity [4] are also presented.

Lawson, John W.↗
DOE OSTI2022

Report of the Snowmass 2021 Topical Group on Lattice Gauge Theory

Lattice gauge theory continues to be a powerful theoretical and computational approach to simulating strongly interacting quantum field theories, whose applications permeate almost all disciplines of modern-day research in High-Energy Physics. Whether it is to enable precision quark- and lepton-flavor physics, to uncover signals of new physics in nucleons and nuclei, to elucidate hadron structure and spectrum, to serve as a numerical laboratory to reach beyond the Standard Model, or to invent and improve state-of-the-art computational paradigms, the lattice-gauge-theory program is in a prime position to impact the course of developments and enhance discovery potential of a vibrant experimental program in High-Energy Physics over the coming decade. This projection is based on abundant successful results that have emerged using lattice gauge theory over the years: on continued improvement in theoretical frameworks and algorithmic suits; on the forthcoming transition into the exascale era of high-performance computing; and on a skillful, dedicated, and organized community of lattice gauge theorists in the U.S. and worldwide. The prospects of this effort in pushing the frontiers of research in High-Energy Physics have recently been studied within the U.S. decadal Particle Physics Planning Exercise (Snowmass 2021), and the conclusions are summarized in this Topical Report.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Elucidation of a Metastable p(2 × 1) O Atom Adlayer Structure on Cu(111)

Cu-based catalysts are ubiquitous in many industrial reactions, including methanol synthesis. Under partially oxidizing conditions, Cu catalysts can have dynamic surface structures that greatly influence their reactivities. Therefore, elucidating the surface structures that are present on Cu, and looking for metastable structures, aids in the long term goal of understanding and controlling their catalytic behavior. Thin-film copper oxides such as the “29” and “44” structures have been described at length in the literature, but precursors to these thin-film oxides can be challenging to study because they exist only under certain conditions. Using a combination of experimental and computational surface science techniques, we discovered, modeled, and quantified a previously unreported O atom adlayer structure on Cu(111) with a p(2 × 1) unit cell. Here, we used scanning tunneling microscopy to visualize the striped 2 × 1 structure and density functional theory (DFT) structure optimizations to identify the thermodynamically most favorable positions of Cu and O atoms in a p(2 × 1) unit cell. Using X-ray photoelectron spectroscopy and temperature-programmed desorption, we determined the stoichiometry of the structure to be 2:1 for surface Cu atoms to O adatoms, the same stoichiometry as that modeled by DFT. This work reports a new metastable structure formed on Cu(111) at the very initial stages of oxidation and is therefore worth considering in models of catalytically relevant redox processes at Cu surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Origin of giant electric-field-induced strain in faulted alkali niobate films

A large electromechanical response in ferroelectrics is highly desirable for developing high-performance sensors and actuators. Enhanced electromechanical coupling in ferroelectrics is usually obtained at morphotropic phase boundaries requiring stoichiometric control of complex compositions. Recently it was shown that giant piezoelectricity can be obtained in films with nanopillar structures. Here, we elucidate its origin in terms of atomic structure and demonstrate a different system with a greatly enhanced response. This is in non-stoichiometric potassium sodium niobate epitaxial thin films with a high density of self-assembled planar faults. A giant piezoelectric coefficient of ~1900 picometer per volt is demonstrated at 1 kHz, which is almost double the highest ever reported effective piezoelectric response in any existing thin films. The large oxygen octahedral distortions and the coupling between the structural distortion and polarization orientation mediated by charge redistribution at the planar faults enable the giant electric-field-induced strain. Our findings demonstrate an important mechanism for realizing the unprecedentedly giant electromechanical coupling and can be extended to many other material functions by engineering lattice faults in non-stoichiometric compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanistic understanding of speciated oxide growth in high entropy alloys

Abstract Complex multi-element alloys are gaining prominence for structural applications, supplementing steels, and superalloys. Understanding the impact of each element on alloy surfaces due to oxidation is vital in maintaining material integrity. This study investigates oxidation mechanisms in these alloys using a model five-element equiatomic CoCrFeNiMn alloy, in a controlled oxygen environment. The oxidation-induced surface changes correlate with each element’s interactive tendencies with the environment, guided by thermodynamics. Initial oxidation stages follow atomic size and redox potential, with the latter becoming dominant over time, causing composition inversion. The study employs in-situ atom probe tomography, transmission electron microscopy, and X-ray absorption near-edge structure techniques to elucidate the oxidation process and surface oxide structure evolution. Our findings deconvolute the mechanism for compositional and structural changes in the oxide film and will pave the way for a predictive design of complex alloys with improved resistance to oxidation under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chiral structures of electric polarization vectors quantified by X-ray resonant scattering

Resonant elastic X-ray scattering (REXS) offers a unique tool to investigate solid-state systems providing spatial knowledge from diffraction combined with electronic information through the enhanced absorption process, allowing the probing of magnetic, charge, spin, and orbital degrees of spatial order together with electronic structure. A new promising application of REXS is to elucidate the chiral structure of electrical polarization emergent in a ferroelectric oxide superlattice in which the polarization vectors in the REXS amplitude are implicitly described through an anisotropic tensor corresponding to the quadrupole moment. Here, we present a detailed theoretical framework and analysis to quantitatively analyze the experimental results of Ti L-edge REXS of a polar vortex array formed in a PbTiO 3 /SrTiO 3 superlattice. Based on this theoretical framework, REXS for polar chiral structures can become a useful tool similar to x-ray resonant magnetic scattering (XRMS), enabling a comprehensive study of both electric and magnetic REXS on the chiral structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Crystallo Snapshots of Rh 2 -Catalyzed C–H Amination

While X-ray crystallography routinely provides structural characterization of kinetically stable pre-catalysts and intermediates, elucidation of the structures of transient reactive intermediates, which are intimately engaged in bond-breaking and -making during catalysis, is generally not possible. Here, we demonstrate in crystallo synthesis of Rh 2 nitrenoids that participate in catalytic C-H amination, and characterize these transient intermediates as triplet adducts of Rh 2 . Further, we observe the impact of coordinating substrate, which is present in excess during catalysis, on the structure of transient Rh 2 nitrenoids. By providing structural characterization of authentic C-H functionali-zation intermediates, and not kinetically stabilized model complexes, these experiments provide the opportunity to define critical structure-activity relationships.

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

One-dimensional alignment of defects in a flexible metal-organic framework

Crystalline materials are often considered to have rigid periodic lattices, while soft materials are associated with flexibility and nonperiodicity. The continuous evolution of metal-organic frameworks (MOFs) has erased the boundaries between these two distinct conceptions. Flexibility, disorder, and defects have been found to be abundant in MOF materials with imperfect crystallinity, and their intricate interplay is poorly understood because of the limited strategies for characterizing disordered structures. Here, we apply advanced nuclear magnetic resonance spectroscopy to elucidate the mesoscale structures in a defective MOF with a semicrystalline lattice. We show that engineered defects can tune the degree of lattice flexibility by combining both ordered and disordered compartments. The one-dimensional alignment of correlated defects is the key for the reversible topological transition. The unique matrix is featured with both rigid framework of nanoporosity and flexible linkage of high swellability.

36 MATERIALS SCIENCE↗