Radiation-Assisted Formation of Metal Nanoparticles in Molten Salts
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99 GENERAL AND MISCELLANEOUS↗
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Probabilistic simulation of uncertainties in thermal structures
Development of probabilistic structural analysis methods for hot structures is a major activity at Lewis Research Center. It consists of five program elements: (1) probabilistic loads; (2) probabilistic finite element analysis; (3) probabilistic material behavior; (4) assessment of reliability and risk; and (5) probabilistic structural performance evaluation. Recent progress includes: (1) quantification of the effects of uncertainties for several variables on high pressure fuel turbopump (HPFT) blade temperature, pressure, and torque of the Space Shuttle Main Engine (SSME); (2) the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; (3) evaluation of the failure probability; (4) reliability and risk-cost assessment, and (5) an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.
Chamis, Christos C.↗
Probabilistic simulation of uncertainties in thermal structures
Development of probabilistic structural analysis methods for hot structures is a major activity at NASA-Lewis, and consists of five program elements: (1) probabilistic loads, (2) probabilistic finite element analysis, (3) probabilistic material behavior, (4) assessment of reliability and risk, and (5) probabilistic structural performance evaluation. Attention is given to quantification of the effects of uncertainties for several variables on High Pressure Fuel Turbopump blade temperature, pressure, and torque of the Space Shuttle Main Engine; the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; evaluation of the failure probability; reliability and risk-cost assessment; and an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.
Chamis, C. C.↗
Porous and Amorphous Mn x Mo 3 S 13 Chalcogel Electrode for High-Capacity Conversion-Based Lithium-Ion Batteries
While Li-ion batteries (LIBs) are a leading energy storage technology, their energy densities are limited by the low capacity of conventional intercalation cathodes, driving interest in high energy-density Li–S batteries that make use of conversion chemistry. Achieving high capacity, reversibility, and cycle stability, and controlling volume changes in conversion batteries during the charge–discharge process, however, remains challenging. Here, in this study, we present a porous, amorphous, sulfide-based Mn x Mo 3 S 13 chalcogel, which concurrently offers high capacity and cycle stability. The solution-processable room temperature synthesized Mn x Mo 3 S 13 (x = 0.25) chalcogel exhibits a local structure that resembles the Mo 3 S 13 cluster with Mn 2+ distributed across the Mo 3 S 13 matrix, as determined by synchrotron X-ray pair distribution function (PDF) and extended X-ray absorption fine structure (EXAFS). Ab initio molecular dynamics (AIMD) simulations reveal that Mn 2+ incorporation shortens the polysulfide chain in the gel matrix compared to the Mo 3 S 13 chalcogel, while forming a coordination environment with disulfide groups, analogous to the experimental findings. A Li/Mn 0.25 Mo 3 S 13 half-cell delivers 897 mAh g –1 capacity during the first discharge and retains 571 mAh g –1 capacity after 100 cycles at a C/3 rate. Distribution of relaxation time (DRT) unveils a stable solid–electrolyte interphase (SEI) formation upon cycling that enables charge–discharge reversibility. Here, the enhanced capacity retention and cycle stability compared to those of the Li/Mo 3 S 13 cell are attributed to the reduced dissolution of active mass into the electrolyte, facilitated by the formation of shorter polysulfide chains within the Mn 0.25 Mo 3 S 13 structure and the strong affinity of Lewis-acidic Mn 2+ for polysulfide anions generated during the charge–discharge process of the Li/Mn 0.25 Mo 3 S 13 cell. Thus, this work illustrates a design principle of material for high-capacity and cycle-stable Li-metal sulfide batteries.
25 ENERGY STORAGE↗
Nonadiabatic coupling of the dynamical structure to the superconductivity in YSr 2 Cu 2.75 Mo 0.25 O 7.54 and Sr 2 CuO 3.3
A crucial issue in cuprates is the extent and mechanism of the coupling of the lattice to the electrons and the superconductivity. Here we report Cu K edge extended X-ray absorption fine structure measurements elucidating the internal quantum tunneling polaron (iqtp) component of the dynamical structure in two heavily overdoped superconducting cuprate compounds, tetragonal YSr 2 Cu 2.75 Mo 0.25 O 7.54 with superconducting critical temperature, T c = 84 K and hole density p = 0.3 to 0.5 per planar Cu, and the tetragonal phase of Sr 2 CuO 3.3 with T c = 95 K and p = 0.6. In YSr 2 Cu 2.75 Mo 0.25 O 7.54 changes in the Cu-apical O two-site distribution reflect a sequential renormalization of the double-well potential of this site beginning at T c , with the energy difference between the two minima increasing by ~6 meV between T c and 52 K. Sr 2 CuO 3.3 undergoes a radically larger transformation at T c , >1-Å displacements of the apical O atoms. The principal feature of the dynamical structure underlying these transformations is the strongly anharmonic oscillation of the apical O atoms in a double-well potential that results in the observation of two distinct O sites whose Cu–O distances indicate different bonding modes and valence-charge distributions. The coupling of the superconductivity to the iqtp that originates in this nonadiabatic coupling between the electrons and lattice demonstrates an important role for the dynamical structure whereby pairing occurs even in a system where displacements of the atoms that are part of the transition are sufficiently large to alter the Fermi surface. The synchronization and dynamic coherence of the iqtps resulting from the strong interactions within a crystal would be expected to influence this process.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Operando X-ray Absorption Spectroscopy Study of SnO 2 Nanoparticles for Electrochemical Reduction of CO 2 to Formate
Tin–based electrocatalysts exhibit a remarkable ability to catalyze CO 2 to formate selectively. Understanding the size-property relationships and exploring the evolutions of active size still lack complete understanding. Herein, we prepared SnO 2 nanoparticles (NPs) with controllable size supported on commercial carbon spheres (SnO 2 /C–n, n=1,2,3) by a simple low-temperature annealing method. The transmission electron microscopy(TEM)/scanning transmission electron microscope (STEM) images and fitting results of the small angle X-ray scattering (SAXS) profile confirm the increased size of SnO 2 NPs as the increase of SnO 2 loading. The catalytic performance of SnO 2 has proved the size-dependent effect during CO 2 reduction reaction process. The as-prepared SnO 2 /C–1 displayed the maximum Faradic efficiency of formate (FE HCOO– ) of 82.7% at –1.0 V vs. RHE. In contrast, SnO 2 /C–2 and SnO 2 /C–3 with larger particle sizes achieved lower maximum FE HCOO– and larger overpotential. Moreover, we employed operando XAS to study the evolution of the oxidation state and local coordination environment of SnO 2 under working conditions. In addition to the observed the shifts of rising edge of Sn K-edge X-ray absorption near edge structure (XANES) spectra to lower energy side as the applied voltage decreases, the decreased coordination number of Sn in the Sn-O scattering path and the presence of Sn mental contribution in extended X-ray absorption fine structure (EXAFS) spectra verify the reduction of SnO 2 to SnO x and metallic Sn.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Cylindrical microelectrode array for neural stimulation and recording
A cylindrical microelectrode array having an elongated cylindrical core, and a multilayer structure conformally folded around and affixed to the cylindrical core so as to extend between opposite ends of the core. The multilayer structure has integrated sections including an electrode section with electrodes exposed through electrically insulating layers, a connector section with conductive bond pads for interfacing with external electronics, and a cable section with conductive traces encapsulated in electrically insulating layers and which connect between the electrodes and their corresponding bond pads. The array may be fabricated using a planar multilayer structure having the electrode, connector, and cable sections, and conformally folding the multilayer structure around and affixing to the cylindrical core. The cable section in particular may be conformally coiled around and affixed to the cylindrical core so that the electrical conduits helically extend between the connector and electrode sections.
Shah, Kedar G.↗
Satellite communications for the Pacific islands. Second year report
Requirements, options and costs for use of communications satellites in underserved areas of the Pacific Basin are described with emphasis on extended utilization of INTELSAT. The economic structures within and among Pacific Basin entities are examined, particularly the relationship between the growth of regional trade and telecommunications potential for the region. Suitable satellite services are recommended and the financial implications for extended utilization of communications satellites in the Pacific Basin are considered.
Young, E.↗
Raman structural studies of the nickel electrode
The objectives of this investigation have been to define the structures of charged active mass, discharged active mass, and related precursor materials (alpha-phases), with the purpose of better understanding the chemical and electrochemical reactions, including failure mechanisms and cobalt incorporation, so that the nickel electrode may be improved. Although our primary tool has been Raman spectroscopy, the structural conclusions drawn from the Raman data have been supported and augmented by three other analysis methods: infrared spectroscopy, powder X-ray Diffraction (XRD), and x-ray absorption spectroscopy (in particular EXAFS, Extended X-ray Absorption Fine Structure spectroscopy).
Cornilsen, Bahne C.↗
Surface vs Homogeneous Organo-Hafnium Catalyst Ion-Pairing and Ligand Effects on Ethylene Homo- and Copolymerizations
Heterogeneous catalysts have long dominated polyethylene and polypropylene production, but understanding their catalysis is challenged by uncertainties in active site structures and percentages. Surface-bound organometallic catalysts are an emerging strategy to combine successful homogeneous catalysts having well-understood structures, relatively high percentages of active sites, and exceptional control of selectivity, with the attractions of surface catalysts, to transition promising homogeneous systems to large-scale heterogeneous ones. Nevertheless, surface-bound olefin polymerization catalysts typically produce ultrahigh M w ’s but with low activity and comonomer selectivity. Here, we report the systematic synthesis and characterization of a series of pyridylamido–Hf complexes and their corresponding surface catalysts chemisorbed on sulfated alumina (AlS) and zirconia (ZrS). Comparative ethylene homo- and 1-octene copolymerizations reveal similar activity and 1-octene selectivity trends in the homogeneous and heterogeneous systems. For the surface pyridylamido–Hf catalyst series, large variations in activity (up to 10×) and 1-octene incorporation (up to 28×) are achieved by ligand and support manipulation. Interestingly, while the homogeneous catalysts exhibit positive comonomer effects in ethylene/1-octene copolymerization, the surface catalysts behave oppositely. Extended X-ray absorption fine structure (EXAFS) reveals significantly elongated Hf···O bond distances vs typical Hf–O covalent bonds (2.06 vs 1.97 Å). Furthermore, density functional theory (DFT) analysis of the heterolytic ion pair separation enthalpies, olefin insertion energetics, and NBO/Bader charges also suggest electrostatic Hf cation–anionic support binding and catalytic patterns, which are modulated by the ion-pairing energetics and ligand architecture.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Estimating Shock Spectra: Extensions beyond GEVS
Shock response spectra (SRS) are the standard description of some vibration environments on spacecraft for equipment qualification. For shock events produced by pyrotechnic devices, SRS can have significant frequency content as high as 10 kHz. It is difficult to construct and analyze finite element models that can resolve dynamic behavior at such high frequencies. GEVS provides simple, empirically based methods for approximating the SRS for a wide variety of shock events. It begins with a base SRS according to the type of pyrotechnic device, and then provides attenuation relations to adjust this SRS according to distance from the shock source, the type of structural frame and the properties of any structural joints between the source and equipment. In our paper we extend GEVS to include more detailed information about the spacecraft structure. To retain the general framework of GEVS, we begin with a base SRS and adjust this SRS using attenuation relations. We use modal and traveling wave concepts to derive the attenuation relations for simple canonical structures. Then we show how these concepts can be used to analyze more complex structures using finite element mode shapes to explicitly calculate the attenuation factors. Since the low- to mid-frequency finite element modal information is extrapolated to obtain the low- to high-frequency attenuation relations, the resulting attenuated SRS is formulated as an upper bound rather than as mean predicted values. We illustrate the extended GEVS approach by analyzing the impact response of composite tubes and the shock response of the STEREO spacecraft.
Igusa, Takeru↗
Solar X-ray Astronomy Sounding Rocket Program
Several broad objectives were pursued by the development and flight of the High Resolution Soft X-Ray Imaging Sounding Rocket Payload, followed by the analysis of the resulting data and by comparison with both ground based and space based observations from other investigators. The scientific objectives were: to study the thermal equilibrium of active region loop systems by analyzing the X-ray observations to determine electron temperatures, densities, and pressures; by recording the changes in the large scale coronal structures from the maximum and descending phases of Cycle 21 to the ascending phase of Cycle 22; and to extend the study of small scale coronal structures through the minimum of Cycle 21 with new emphasis on correlative observations.
Moses, J. Daniel↗
Elevated Temperature Crack Growth Behavior in HSCT Structural Materials
Structures in super-sonic aircraft are subjected to conditions of high temperature and cyclic and sustained loading for extended periods of time. The durability of structures fabricated from aluminum and certain titanium alloys in such demanding conditions is of primary concern to the designers and manufacturers of futuristic transport aircraft. Accordingly, the major goal of this project was to evaluate the performance and durability of high temperature aluminum and titanium alloys for use in high speed civil transport (HSCT) structures. Additional goals were to develop time-dependent fracture mechanics methodology and test methods for characterizing and predicting elevated temperature crack growth behavior in creep-brittle materials such as ones being considered for use in HSCT structures and to explore accelerated methods of simulating microstructural degradation during service and measuring degraded properties in these materials.
Saxena, Ashok↗
Effects of Structural Flexibility on Aircraft-Engine Mounts
Analysis extends technique for design of widely used type of vibration-isolating mounts for aircraft engines, in which rubber mounting pads located in plane behind center of gravity of enginepropeller combination. New analysis treats problem in statics. Results of simple approach useful in providing equations for design of vibrationisolating mounts. Equations applicable in usual situation in which engine-mount structure itself relatively light and placed between large mass of engine and other heavy components of airplane.
Phillips, W. H.↗
Correlating structural changes with the photophysics of terrylenediimide films during spontaneous annealing
Abstract not provided
Powers-Riggs, Natalia E.↗
Non-steller light from high-redshift radiogalaxies
With the aid of a new IRCAM image of 3C356, researchers question the common assumption that radiosource-stimulated starbursts are responsible for the extended optical emission aligned with radio structures in high-redshift radiogalaxies. They propose an alternative model in which the radiation from a hidden luminous quasar is beamed along the radio axis and illuminates dense clumps of cool gas to produce both extended narrow emission line regions and, by Thomson scattering, extended optical continua. Simple observational tests of this model are possible and necessary if we are to continue to accept that the color, magnitude and shape evolution of radiogalaxies are controlled by the active evolution of stellar populations.
Rawlings, Steve↗
Applications of x ray absorption fine structure to the in situ study of the effect of cobalt in nickel hydrous oxide electrodes for fuel cells and rechargeable batteries
Electronic and structural aspects of composite nickel-cobalt hydrous oxides have been examined in alkaline solutions using in situ X-ray absorption fine structure (XAFS). The results obtained have indicated that cobalt in this material is present as cobaltic ions regardless of the oxidation state of nickel in the lattice. Furthermore, careful analysis of the Co K-edge Extended X-ray absorption fine structure data reveals that the co-electrodeposition procedure generates a single phase, mixed metal hydrous oxide, in which cobaltic ions occupy nickel sites in the NiO2 sheet-like layers and not two intermixed phases each consisting of a single metal hydrous oxide.
Kim, Sunghyun↗
A Theory-Guided X-ray Absorption Spectroscopy Approach for Identifying Active Sites in Atomically Dispersed Transition-Metal Catalysts
Atomically dispersed supported metal catalysts offer new properties and the benefits of maximized metal accessibility and utilization. The characterization of these materials, however, remains challenging. Using atomically dispersed platinum supported on crystalline MgO (chosen for its well-defined bonding sites) as a prototypical example, we demonstrate in this work how systematic density functional theory calculations for assessing all the potentially stable platinum sites, combined with automated analysis of extended X-ray absorption fine structure (EXAFS) spectra, leads to unbiased identification of isolated, surface-enveloped platinum cations as the catalytic species for CO oxidation. The catalyst has been characterized by atomic-resolution imaging and EXAFS and high-energy resolution fluorescence detection X-ray absorption near edge spectroscopy. The proposed platinum sites are in agreement with experiment. This theory-guided workflow leads to rigorously determined structural models and provides a more detailed picture of the structure of the catalytically active site than what is currently possible with conventional EXAFS analyses. As this approach is efficient and agnostic to the metal, support, and catalytic reaction, we posit that it will be of broad interest to the materials characterization and catalysis communities.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗