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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 55 records · Page 3

Ground electronic state description of thiourea coordination in homoleptic Zn 2+ , Ni 2+ and Co 2+ complexes using sulfur K -edge X-ray absorption spectroscopy

Sulfur K-edge X-ray absorption spectroscopy (XAS) was employed to experimentally characterize the coordinative bond between the thiourea (TU) or thiocarbamide ligand and transition metal (TM) ions Zn 2+ , Co 2+ and Ni 2+ in distorted tetrahedral and octahedral homoleptic coordination environments. Comparisons of XAS spectra of the free TU ligand and [Zn(TU) 4 ] 2+ , [Co(TU) 4 ] 2+ and [Ni(TU) 6 ] 2+ complexes clearly identify spectral features unique to TM 2+ –S(TU) bonding. Quantitative analysis of pre-edge intensities describes the covalency of Ni 2+ —S(TU) and Co 2+ —S(TU) bonding to be at most 21% and 9% as expressed by the S 3p contributions per TM 3d electron hole. Using relevant Ni 2+ complexes with dithiocarbamate and thioether ligands, we evaluated the empirical S 1s → 3p transition dipole integrals developed for S-donor ligands and their dependence on heteroatom substitutions. With the aid of density functional theory-based ground electronic state calculations, we found evidence for the need of using a transition dipole that is dependent on the presence of conjugated heteroatom (N) substitution in these S-donor ligands.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections

In this work, we benchmark calculated interlayer spacings, average topotactic voltages, thermodynamic stabilities, and band gaps in layered lithium transition-metal oxides (TMOs) and their de-lithiated counterparts, which are used in lithium-ion batteries as positive electrode materials, against available experimental data. Specifically, we examine the accuracy of properties calculated within density functional theory (DFT) using eight different treatments of electron exchange-correlation: the strongly constrained and appropriately normed (SCAN) and Perdew–Burke–Ernzerhof (PBE) density functionals, Hubbard-U-corrected SCAN and PBE (i.e., SCAN+U and PBE+U), and SCAN(+U) and PBE(+U) with added long-range dispersion (D) interactions (i.e., DFT(+U)+D). van der Waals interactions are included respectively via the revised Vydrov-Van Voorhis (rVV10) for SCAN(+U) and the DFT-D3 for PBE(+U). We find that SCAN-based functionals predict larger voltages due to an underestimation of stability of the MO2 systems, while also predicting smaller interlayer spacings compared to their PBE-based counterparts. Furthermore, adding dispersion corrections to PBE has a greater effect on voltage predictions and interlayer spacings than with SCAN, indicating that DFT-SCAN – despite being a ground-state theory – fortuitously captures some short and medium-range dispersion interactions better than PBE. While SCAN-based and PBE-based functionals yield qualitatively similar band gap predictions, there is no significant quantitative improvement of SCAN-based functionals over the corresponding PBE-based versions. Finally, we expect SCAN-based functionals to yield more accurate property predictions than the respective PBE-based functionals for most TMOs, given SCAN's stronger theoretical underpinning and better predictions of systematic trends in interlayer spacings, intercalation voltages, and band gaps obtained in this work.

25 ENERGY STORAGE↗

Disentangling natural and anthropogenic effects on benthic macroinvertebrate assemblages in western US streams

Abstract Stream macroinvertebrate assemblages are shaped by natural and human‐related factors that operate through complex hierarchical pathways. Quantifying these relationships can provide additional insights into stream ecological assessment. We applied a structural equation modeling framework to evaluate hypothesized pathways by which watershed, riparian, and in‐stream factors affect benthic macroinvertebrate condition in the Western Mountains (WMT) and Xeric (XER) ecoregions in the United States. We developed a conceptual model grounded in theory, empirical evidence, and expert opinion to evaluate the following hypotheses: (1) macroinvertebrate assemblages are primarily driven by proximal, in‐stream factors (e.g., water quality and physical habitat); (2) anthropogenic land uses affect macroinvertebrates indirectly by altering in‐stream characteristics; and (3) riparian vegetation cover attenuates land use effects. We tested our model separately on three measures of benthic macroinvertebrate assemblage condition: ratio of observed‐to‐expected taxonomic richness (O/E); a multimetric index (MMI); and richness of Ephemeroptera, Plecoptera, and Trichoptera taxa (EPT). In the WMT, site‐level riparian cover, in‐stream physical habitat (relative bed stability), and water chemistry (total nitrogen) were the top three predictors of macroinvertebrate assemblages, each having over two times the magnitude of effect on macroinvertebrates compared with watershed‐level predictors. In the arid XER, annual precipitation and stream flow characteristics were top predictors of macroinvertebrate assemblages and had similar magnitudes of effect as in‐stream water chemistry. Path analyses revealed that land use activities in the watershed and at the stream site degraded macroinvertebrate assemblages indirectly by altering relative bed stability, water quality, and riparian cover/complexity. Increased riparian cover was associated with greater macroinvertebrate condition by reducing land use impacts on stream flow, streambed substrate, and water quality, but the pathways differed among ecoregions. In the WMT, site‐level riparian cover affected macroinvertebrate assemblages partly through indirect pathways associated with greater streambed stability and reduced total nitrogen concentrations. In contrast, in the XER, watershed‐level riparian cover affected macroinvertebrate assemblages through greater specific stream power. Identifying the relative effects of and pathways by which natural and anthropogenic factors affect macroinvertebrates can serve as a framework for prioritizing management and conservation efforts.

Environmental Sciences & Ecology↗

Origin of the “odd” behavior in the ultraviolet photochemistry of ozone

Significance This study solves a 30-y mystery about the origin of dramatic oscillations in the quantum product states of 16 O 3 upon photodissociation. Ozone is a key component of the atmosphere and undergoes complex cycles of formation and destruction by photodissociation and reaction. These dynamics are a rich proving ground for theories of quantum reaction dynamics as well as subtleties such as nuclear spin-statistics and symmetry. A previous theory constructed to explain the observed oscillations, although plausible, was not fully consistent with experimental measurements. Our quantum model and calculations show conclusively the origin of the effect, and match new more detailed experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advanced Fuel Cycle Cost Basis Report: Supporting Documents 2 Production Based Costing

The purpose of this section is to outline a method of cost analysis whereby a significantly better representation of “should achieve” costs may be attained for NOAK systems. Based on economists’ notions of producer theory, and grounded in the cost analysts’ and project managers’ tool called the Work Breakdown Structure (WBS), this section describes best practices in cost estimation. It then illustrates how the Code of Accounts (COA) structure, developed by the Economic Modeling Working Group (EMWG) of the Generation IV International Forum in “Cost Estimating Guidelines for Generation IV Nuclear Energy Systems [EMWG 2007] (hereafter “Gen IV Guidelines Document”), can be used to differentiate “should achieve” versus “did experience” costs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Chemical abundances in the atmospheres of the giant planets and their satellites

Recent results on the composition and structure of the atmospheres of Jupiter, Saturn, Uranus, Neptune, Pluto, and their satellites are summarized with an orientation toward topics of particular interest to the subject of exobiology. The need for an accurate Jovian temperature profile is noted, and current values are given for the known H2, NH3, and CH4 abundances of each planet as well as Titan and Triton. Trace constituents and chromophores in the Jovian atmosphere are discussed, the role of comets as a link between chemical evolution in the solar system and the chemistry of the interstellar medium is examined, and some features in the IR spectrum of Titan are interpreted. The hope is expressed that Titan will remain a useful proving ground for theories of low-temperature abiogenic organic-compound production

Owen, T.↗

Antennas

Reception of the exceedingly small signals from spacecraft typical of deep space communication requires antennas of enormous size, complexity, and precision. The two Voyager spacecraft each have 20-watt X-band transmitters; and at their Saturn encounter distances from Earth of approximately 1.5 billion kilometers, the power density received on the Earth was less than 10 to the minus 19th power watts per square meters. The thrust in deep-space communications improvement was in the areas of ground and spacecraft antenna size and performance increases, spacecraft transmitter power increase, ground receiving system design, and telemetry information coding. Ground antenna theory, design, and performance as related to the particular problem of receiving spacecraft signals using the Deep Space Network (DSN) is described.

Slobin, S. D.↗

The arcing rate for a High Voltage Solar Array - Theory, experiment and predictions

All solar arrays have biased surfaces which can be exposed to the space environment. It has been observed that when the array bias is less than a few hundred volts negative then the exposed conductive surfaces may undergo arcing in the space plasma. A theory for arcing is developed on these high voltage solar arrays which ascribes the arcing to electric field runaway at the interface of the plasma, conductor and solar cell dielectric. Experiments were conducted in the laboratory for the High Voltage Solar Array (HVSA) experiment which will fly on the Japanese Space Flyer Unit (SFU) in 1994. The theory was compared in detail to the experiment and shown to give a reasonable explanation for the data. The combined theory and ground experiments were then used to develop predictions for the SFU flight.

Hastings, Daniel E.↗

Arcing rates for High Voltage Solar Arrays - Theory, experiment, and predictions

All solar arrays have biased surfaces that can be exposed to the space environment. It has been observed that when the array bias is less than a few hundred volts negative, then the exposed conductive surfaces may undergo arcing in the space plasma. A theory for arcing is developed on these high voltage solar arrays that ascribes the arcing to electric field runaway at the interface of the plasma, conductor, and solar cell dielectric. Experiments were conducted in the laboratory for the High Voltage Solar Array experiment that will fly on the Japanese Space Flyer Unit (SFU) in 1994. The theory was compared in detail with the experiment and shown to give a reasonable explanation for the data. The combined theory and ground experiments were then used to develop predictions for the SFU flight.

Hastings, Daniel E.↗

Theory of self-excited mechanical oscillations of helicopter rotors with hinged blades

Vibrations of rotary-wing aircraft may derive their energy from the rotation of the rotor rather than from the air forces. A theoretical analysis of these vibrations is described and methods for its application are explained in Chapter one. Chapter two reports the results of an investigation of the mechanical stability of a rotor having two vertically hinged blades mounted upon symmetrical supports, that is, of equal stiffness and mass in all horizontal directions. Chapter three presents the theory of ground vibrations of a two-blade helicopter rotor on anisotropic flexible supports.

Coleman, Robert P↗

Effect of Ground Proximity on the Aerodynamic Characteristics of Aspect-Ratio-1 Airfoils With and Without End Plates

An investigation has been made to determine the effect of ground proximity on the aerodynamic characteristics of aspect-ratio-1 airfoils. The investigation was made with the model moving over the water in a towing tank in order to eliminate the effects of wind-tunnel walls and of boundary layer on ground boards at small ground clearances. The results indicated that, as the ground was approached, the airfoils experienced an increase in lift-curve slope and a reduction in induced drag; thus, lift-drag ratio was increased. As the ground was approached, the profile drag remained essentially constant for each airfoil. Near the ground, the addition of end plates to the airfoil resulted in a large increase in lift-drag ratio. The lift characteristics of the airfoils indicated stability of height at positive angles of attack and instability of height at negative angles; therefore, the operating range of angles of attack would be limited to positive values. At positive angles of attack, the static longitudinal stability was increased as the height above the ground was reduced. Comparison of the experimental data with Wieselsberger's ground-effect theory (NACA Technical Memorandum 77) indicated generally good agreement between experiment and theory for the airfoils without end plates.

Carter, Arthur W.↗

Examination of the Lateral Attenuation of Aircraft Noise

Measurements of the lateral attenuation of noise from aircraft operations at Denver International Airport were made at distances up to 2000 feet and elevation angles up to 27 degrees. Attenuation Calculated from modem ground impedance theory agrees well with average measured attenuation. The large variability between measured and predicted levels observed at small elevation angles is demonstrated to be due to refraction by wind and temperature gradients.

Plotkin, Kenneth J.↗

Shadowgraph Study of Gradient Driven Fluctuations

A fluid or fluid mixture, subjected to a vertical temperature and/or concentration gradient in a gravitational field, exhibits greatly enhanced light scattering at small angles. This effect is caused by coupling between the vertical velocity fluctuations due to thermal energy and the vertically varying refractive index. Physically, small upward or downward moving regions will be displaced into fluid having a refractive index different from that of the moving region, thus giving rise to the enhanced scattering. The scattered intensity is predicted to vary with scattering wave vector q, as q(sup -4), for sufficiently large q, but the divergence is quenched by gravity at small q. In the absence of gravity, the long wavelength fluctuations responsible for the enhanced scattering are predicted to grow until limited by the sample dimensions. It is thus of interest to measure the mean-squared amplitude of such fluctuations in the microgravity environment for comparison with existing theory and ground based measurements. The relevant wave vectors are extremely small, making traditional low-angle light scattering difficult or impossible because of stray elastically scattered light generated by optical surfaces. An alternative technique is offered by the shadowgraph method, which is normally used to visualize fluid flows, but which can also serve as a quantitative tool to measure fluctuations. A somewhat novel shadowgraph apparatus and the necessary data analysis methods will be described. The apparatus uses a spatially coherent, but temporally incoherent, light source consisting of a super-luminescent diode coupled to a single-mode optical fiber in order to achieve extremely high spatial resolution, while avoiding effects caused by interference of light reflected from the various optical surfaces that are present when using laser sources. Results obtained for a critical mixture of aniline and cyclohexane subjected to a vertical temperature gradient will be presented. The sample was confined between two horizontal parallel sapphire plates with a vertical spacing of 1 mm. The temperatures of the sapphire plates were controlled by independent circulating water loops that used Peltier devices to add or remove heat from the room air as required. For a mixture with a temperature gradient, two effects are involved in generating the vertical refractive index gradient, namely thermal expansion and the Soret effect, which generates a concentration gradient in response to the applied temperature gradient. For the aniline/cyclohexane system, the denser component (aniline) migrates toward the colder surface. Consequently, when heating from above, both effects result in the sample density decreasing with altitude and are stabilizing in the sense that no convective motion occurs regardless of the magnitude of the applied temperature gradient. The Soret effect is strong near a binary liquid critical point, and thus the dominant effect is due to the induced concentration gradient. The results clearly show the divergence at low q and the predicted gravitational quenching. Results obtained for different applied temperature gradients at varying temperature differences from the critical temperature, clearly demonstrate the predicted divergence of the thermal diffusion ratio. Thus, the more closely the critical point is approached, the smaller becomes the temperature gradient required to generate the same signal. Two different methods have been used to generate pure concentration gradients. In the first, a sample cell was filled with a single fluid, ethylene glycol, and a denser miscible fluid, water, was added from below thus establishing a sharp interface to begin the experiment. As time went on the two fluids diffused into each other, and large amplitude fluctuations were clearly observed at low q. The effects of gravitational quenching were also evident. In the second method, the aniline/cyclohexane sample was used, and after applying a vertical temperature gradient for several hours, the top and bottom temperatures were set equal and the thermal gradient died on a time scale of seconds, leaving the Soret induced concentration gradient in place. Again, large-scale fluctuations were observed and died away slowly in amplitude as diffusion destroyed the initial concentration gradient.

Cannell, David↗

Gap Analysis of UAS Manuals and Hazards

Emerging aviation includes the use of small Unmanned Aerial Systems (UAS) in novel operations. The manufacture and operation of these small UAS are not as regulated as today’s commercial operation, and their widespread use introduces new risks and hazards to the general public. Today, there are case-by-case approvals for sUAS operations, particularly for emergency response operations in which the potential benefits to use of sUAS is perceived to outweigh potential risks. We analyze operational approvals, procedures, and concepts of operation to identify and categorize the risks and hazards that applicants and approvers are already considering, and also identify barriers and mitigations that the operators have already put in place. This analysis may help lead to routine checklists that standardize safety analysis and lead to more routine operations.

grounded theory↗

Selecting the independent coordinates of manifolds with large aspect ratios

Many manifold embedding algorithms fail apparently when the data manifold has a large aspect ratio (such as a long, thin strip). Here, we formulate success and failure in terms of finding a smooth embedding, showing also that the problem is pervasive and more complex than previously recognized. Mathematically, success is possible under very broad conditions, provided that embedding is done by carefully selected eigenfunctions of the Laplace-Beltrami operator Δ. Hence, we propose a bicriterial Independent Eigencoordinate Selection (IES) algorithm that selects smooth embeddings with few eigenvectors. The algorithm is grounded in theory, has low computational overhead, and is successful on synthetic and large real data.

Meila, Marina↗

Applicability of Aerospace Materials Ground Flammability Test Data to Spacecraft Environments Theory and Applied Technologies

This slide presentation reviews the use of ground test data in reference to flammability to spacecraft environments. It reviews the current approach to spacecraft fire safety, the challenges to fire safety that the Constellation program poses, the current trends in the evaluation of the Constellation materials flammability, and the correlation of test data from ground flammability tests with the spacecraft environment. Included is a proposal for testing and the design of experiments to test the flammability of materials under similar spacecraft conditions.

Hirsch, David↗

Correlation energy of the uniform electron gas determined by ground-state conditional probability density functional theory

Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate exchange-correlation energies for the ground-state uniform gas. We also use the exchange hole in a CP antiparallel spin calculation to extract the high-density limit. We give a highly accurate analytic solution to the Thomas-Fermi model for this problem, showing its performance relative to Kohn-Sham and may be useful at high temperatures. We explore several approximations to the CP potential. Furthermore, results are compared to accurate parameterizations for both exchange-correlation energies and holes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗