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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Valence-band hybridization in sulphides

The hybridization state in solids often defines the critical chemical and physical properties of a compound. However, it is difficult to spectroscopically detect and evaluate hybridization beyond just general fingerprint signatures. Here, the valence-band hybridization of metal d-derived bands (short: “metal d bands”) in selected metal sulphides is studied with a combined spectroscopic and theoretical approach to derive deeper insights into the fundamental nature of such compounds. The valence bands of the studied sulphides are comprised of hybrid bands derived from the metal d, S 3s, and S 3p states. Employing S K and L 2,3 X-ray emission spectroscopy and spectra calculations based on density functional theory, the degree of hybridization (i.e., the covalency) of these bands can be directly probed as a function of their relative energies. We find that the relative intensity of the “metal d band” features in the spectra scales with the inverse square of the energy separation to the respective sulfur-derived bands, which can be analytically derived from a simple two-orbital model. This study demonstrates that soft X-ray emission spectroscopy is a powerful tool to study valence state hybridization, in particular in combination with hard X-ray emission spectroscopy, promising a broad impact in many research fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Three-Dimensional Aerodynamics and Vortex-Shedding Characteristics of Wind Turbine Airfoils over 360-Degree Angles of Attack

In this work, we present the first three-dimensional (3D) computational investigation of wind turbine airfoils over 360° angles of attack to predict unsteady aerodynamic loads and vortex-shedding characteristics. To this end, static–airfoil simulations are performed for the FFA-W3 airfoil family at a Reynolds number of 107 with the Improved Delayed Detached Eddy Simulation turbulence model. Aerodynamic forces reveal that the onset of boundary-layer instabilities and flow separation does not necessarily coincide with the onset of stall. In addition, a comparison with two-dimensional simulation data and flat plate theory extension of airfoil polars, suggest that, in the deep stall regime, 3D effects remain critical for predicting both the unsteady loads and the vortex-shedding dynamics. For all airfoils, the vortex-shedding frequencies are found to be inversely proportional to the wake width. In the case of slender airfoils, the frequencies are nearly independent of the airfoil thickness, and their corresponding Strouhal number St is approximately 0.15. Based on the calculated St, the potential for shedding frequencies to coincide with the natural frequencies of the International Energy Agency 15 MW reference wind turbine blades is investigated. The analysis shows that vortex-induced vibrations occur primarily at angles of attack of around ±90° for all airfoils.

17 WIND ENERGY↗
NASA NTRS2005

Effect of Stability on Mixing in Open Canopies

In open canopies, the within-canopy flux from the ground surface and understory can account for a significant fraction of the total flux above the canopy. This study incorporates the important influence of within-canopy stability on turbulent mixing and subcanopy fluxes into a first-order closure scheme. Toward this goal, we analyze within-canopy eddy-correlation data from the old aspen site in the Boreal Ecosystem - Atmosphere Study (BOREAS) and a mature ponderosa pine site in Central Oregon, USA. A formulation of within-canopy transport is framed in terms of a stability- dependent mixing length, which approaches Monin-Obukhov similarity theory above the canopy roughness sublayer. The new simple formulation is an improvement upon the usual neglect of the influence of within-canopy stability in simple models. However, frequent well-defined cold air drainage within the pine subcanopy inversion reduces the utility of simple models for nocturnal transport. Other shortcomings of the formulation are discussed.

Lee, Young-Hee↗
DOE OSTI2023

Topological Circular Dichroism in Chiral Multifold Semimetals

Uncovering the physical contents of the nontrivial topology of quantum states is a critical problem in condensed matter physics. Here, we study the topological circular dichroism in chiral semimetals using linear response theory and first-principles calculations. We show that, when the low-energy spectrum respects emergent SO(3) rotational symmetry, topological circular dichroism is forbidden for Weyl fermions, and thus is unique to chiral multifold fermions. This is a result of the selection rule that is imposed by the emergent symmetry under the combination of particle-hole conjugation and spatial inversion. Using first-principles calculations, we predict that topological circular dichroism occurs in CoSi for photon energy below about 0.2 eV. In conclusion, our Letter demonstrates the existence of a response property of unconventional fermions that is fundamentally different from the response of Dirac and Weyl fermions, motivating further study to uncover other unique responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Impurity gas monitoring using ultrasonic sensing and neural networks: forward and inverse problems

Ultrasonic sensing is a non-invasive technique for monitoring impurity gas composition in various industrial applications where safety and regulatory compliance are crucial. In this study, ultrasonic sensing and neural networks were used to analyze impurity gases (i.e., air and argon) in helium. An experimental platform was established to acquire ultrasonic data. In the forward problem, an artificial neural network (ANN) model was used to forecast the response and time-of-flight (TOF) based on the excitation, and argon and air concentrations. The inverse problem was solved using a convolutional neural network (CNN) to predict the argon and air concentrations given the ultrasonic response and excitation. The results showed that the ANN accurately predicted the ultrasonic response and the change in TOF with concentration. As the air concentration was increased from 0 to 9.8%, the TOF sensitivity to detect argon decreased by 39.8% and 16.1% from ANN and sound speed theory, respectively. The CNN demonstrated high accuracy in predicting concentrations for inputs in the testing dataset. The application of the trained CNN indicated that it over-predicts air concentration while under-predicting the argon concentration. To improve accuracy, the predicted air and argon concentrations should be corrected by -0.992% and 1.027% bias, respectively.

47 OTHER INSTRUMENTATION↗
NASA NTRS1978

Parametric study of large-scale eddy properties. II - The zonal scale

The paper studies the average zonal wavenumber in relation to theoretical and experimental consideration not taken into account by Srivatsangam (1976b). A result of the laboratory experiments with rotating cylindrical annuli is the inverse relationship between the horizontal temperature gradient and the azimuthal wavenumber. Such a relationship is sought in the atmosphere in order to delineate in which belt, if anywhere, there is a similarity between the atmosphere and the laboratory experiments. Linear baroclinic theory reveals the existence of a functional dependence between the zonal wavelength of the most rapidly amplifying waves and the static stability. Results pertaining to the dependence of the average zonal wavenumber on the meridional temperature gradient along with results on the correlation between the average zonal wavenumber and static stability are presented.

Srivatsangam, S.↗
NASA NTRS1982

The acoustical structure of highly porous open-cell foams

This work concerns both the theoretical prediction and measurement of structural parameters in open-cell highly porous polyurethane foams. Of particular interest are the dynamic flow resistance, thermal time constant, and mass structure factor and their dependence on frequency and geometry of the cellular structure. The predictions of cell size parameters, static flow resistance, and heat transfer as accounted for by a Nusselt number are compared with measurement. Since the static flow resistance and inverse thermal time constant are interrelated via the 'mean' pore size parameter of Biot, only two independent measurements such as volume porosity and mean filament diameter are required to make the predictions for a given fluid condition. The agreements between this theory and nonacoustical experiments are excellent.

Lambert, R. F.↗
NASA NTRS1992

Inference in infinite-dimensional inverse problems - Discretization and duality

Many techniques for solving inverse problems involve approximating the unknown model, a function, by a finite-dimensional 'discretization' or parametric representation. The uncertainty in the computed solution is sometimes taken to be the uncertainty within the parametrization; this can result in unwarranted confidence. The theory of conjugate duality can overcome the limitations of discretization within the 'strict bounds' formalism, a technique for constructing confidence intervals for functionals of the unknown model incorporating certain types of prior information. The usual computational approach to strict bounds approximates the 'primal' problem in a way that the resulting confidence intervals are at most long enough to have the nominal coverage probability. There is another approach based on 'dual' optimization problems that gives confidence intervals with at least the nominal coverage probability. The pair of intervals derived by the two approaches bracket a correct confidence interval. The theory is illustrated with gravimetric, seismic, geomagnetic, and helioseismic problems and a numerical example in seismology.

Stark, Philip B.↗
DOE OSTI2024

Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Ferroelectricity with out-of-plane polarization has so far been found in several two-dimensional (2D) materials, including monolayers comprising three to five planes of atoms, e.g. α-In 2 Se 3 and MoTe 2 . Here, we explore the generation of out-of-plane polarization within a one-atom-thick monolayer material, namely hexagonal boron nitride. We performed density-functional-theory calculations to explore inducing ferroelectric-like distortions through incorporation of isovalent substitutional impurities that are larger than the host atoms. This disparity in bond lengths causes a buckling of the h-BN, either up or down, which amounts to a dipole with two equivalent energies and opposing orientations. We tested several impurities to explore the magnitude of the induced dipole and the switching energy barrier for dipole inversion. The effects of strain, dipole–dipole interactions, and vertical heterostructures with graphene are further explored. Our results suggest a highly-tunable system with ground state antiferroelectricity and metastable ferroelectricity. Finally, we expect that this work will help foster new ways to include functionality in layered 2D-material-based applications.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Extended Horizon Liftings for Stable Inversion of Nonminimum-Phase Systems

The lifting of Lozano[9] is generalized, and shown to be one in a large class of liftings which enjoy the same zero annihilation properties (i.e., placement of transmission seros to the origin). Many useful properties of the new liftings are proved, and the results are discussed relevant to recent problems in control theory...

Lozano Lozanos lifting↗
DOE OSTI2026

Structural and compositional complexities of hierarchical self-assembly: A hypergraph approach

Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. In this work, we introduce a hypergraph-based formalism, Blocks & Bonds (B&B), which generalizes classical chemical graph theory by incorporating directed and multicolored interactions, internal symmetries, and hierarchical organization. Within this framework, we develop the Structure Code (SC), a compact and versatile language for describing self-assembled architectures. We define a Kolmogorov-style structural complexity as the total information content of SC, obtained through its tokenization and Shannon information assignment. Complementing this encoding-based measure, we introduce a much simpler quantity, the compositional complexity, which depends only on the number and cumulative usage of block and bond types in the construction set. A central result of this work is a strong empirical correlation between the token-based structural complexity and the compositional complexity across all examined systems. Owing to this agreement, the compositional complexity emerges as the most practical and broadly applicable measure: it is easy to compute, requires no explicit encoding, and yet closely tracks the actual information content of structurally diverse architectures. Applications to molecular systems (ethylene glycol and glucose), DNA-origami lattices, and crystalline assemblies show that B&B hypergraphs provide a unified, scalable, and information-efficient representation of structural organization, naturally capturing symmetry, modularity, and stereochemistry. This framework establishes a quantitative foundation for complexity-aware classification and inverse design of programmable matter.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Method for calculating and observing microwave absorption by a sphere in a single mode rectangular cavity

A new theory of microwave absorption by a lossy dielectric sphere in a single mode rectangular cavity has been recently developed. The absorption was treated in the framework of an electromagnetic scattering problem. That theory is summarized here and calculated results that bear on optimizing the processing of materials are illustrated. Methods for observing power absorption and other results predicted by the scattering model are discussed. Cavity perturbation theory provides a bridge between theoretical calculations and experimental observations, and a special problem that arises when an established version of cavity perturbation theory is applied to spheres is identified, analyzed, and resolved. The direct problem of predicting shifts in frequency and Q from model calculations is discussed for a sphere in a cavity when the sphere's complex dielectric constant is known. Also, the inverse problem of determining the complex dielectric constants from measured values of those shifts is considered. The small sphere limit, where an electrostatic or quasistatic model is valid, is treated in detail, and planned work on parallel problems for larger spheres is described.

Jackson, H. W.↗
DOE OSTI2023

Microscopic Investigation of H 2 Reduced CuO x /Cu(111) and ZnO/CuO x /Cu(111) Inverse Catalysts: STM, AP-XPS, and DFT Studies

Understanding the reduction mechanism of ZnO/CuO x interfaces by hydrogen is of great importance for advancing the performance of industrial catalysts for CO 2 hydrogenation to methanol. Here, the reduction of pristine and ZnO-modified CuO x /Cu(111) by H 2 was investigated using ambient pressure scanning tunnelling microscopy (AP-STM), ambient pressure X-ray photoelectron spectroscopy (AP-XPS) and density functional theory (DFT). The morphological changes and reaction rates seen for the reduction of CuO x /Cu(111) and ZnO/CuO x /Cu(111) are very different. On CuO x /Cu(111), perfect "44" and "29" structures displayed a very low reactivity towards H 2 at room temperature. A long induction period associated with an autocatalytic process was observed to enable the reduction by the removal of chemisorbed non-lattice oxygen initially and lattice oxygen sequentially at the CuO x -Cu interface, which led to formation of oxygen deficient "5-7" hex and honeycomb structures. In the final stages of the reduction process, regions of residual oxygen species and metallic Cu were seen. The addition of ZnO particles to CuO x /Cu(111) opened new reaction channels. On the ZnO sites, the dissociation of H 2 was fast and H adatoms easily migrated to adjacent regions of copper oxide. This hydrogen spillover substantially enhanced the rate of oxygen removal, resulting in the rapid reduction of the copper oxide located in the periphery of the zinc oxide islands with no signs for the reduction of ZnO. The deposited ZnO completely modified the dynamics for H 2 dissociation and hydrogen migration, providing an excellent source for CO 2 hydrogenation processes on the inverse oxide/metal system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone

Here, several alternative methods for the description of the interaction between rotation and vibration are compared and contrasted using hyperspherical coordinates for a triatomic molecule. These methods differ by the choice of the z -axis and by the assumption of a prolate or oblate rotor shape of the molecule. For each case, a block-structure of the rotational–vibrational Hamiltonian matrix is derived and analyzed, and the advantages and disadvantages of each method are made explicit. This theory is then employed to compute ro-vibrational spectra of singly substituted ozone; roughly, 600 vibrational states of 16 O 18 O 16 O and 16 O 16 O 18 O isomers combined, with rotational excitations up to J = 5 and both inversion parities (21600 coupled ro-vibrational states in total). Splittings between the states of different parities, so-called K -doublings, are calculated and analyzed. The roles of the asymmetric-top rotor term and the Coriolis coupling term are determined individually, and it is found that they both affect these splittings, but in the opposite directions. Thus, the two effects partially cancel out, and the residual splittings are relatively small. Energies of the ro-vibrational states reported in this work for 16 O 18 O 16 O and 16 O 16 O 18 O are in excellent agreement with literature (available for low-vibrational excitation). New data obtained here for the highly excited vibrational states enable the first systematic study of the Coriolis effect in symmetric and asymmetric isotopomers of ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Weyl semimetal phases and intrinsic spin-Hall conductivity in SbAs ordered alloys

Here, using density functional theory calculations, we investigated possible Weyl semimetal (WSM) phases in antimony arsenide ordered alloys Sb 1-x ⁢As x (x=0, 1/6, 1/3, 1/2, 2/3, 5/6, 1). We find WSM phases for all As compositions of Sb 1-x ⁢As x with broken inversion symmetry, in contrast to Bi 1-x⁢ Sb x where only compositions x=1/2 and 5/6 were predicted to exhibit WSM phases. The WSM phases in Sb 1-x ⁢As x are characterized by the presence of 12 Weyl points, located within 55 meV from the Fermi level in the case of x = 1/2. The robust spin-orbit coupling strength and Berry curvature in these alloys produce large spin-Hall conductivity in the range of 176–602 ($\hslash$/e)(S/cm), comparable to that in the BiSb alloys. Finally, Sb 0.5 ⁢As 0.5 is predicted to be almost lattice matched to GaAs(111), with the Fermi level within the gap of the semiconductor, facilitating growth and characterization, and thus, offering promising integration with conventional semiconductors.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Transmitted sound field due to an impulsive line acoustic source bounded by a plate followed by a vortex sheet

The propagation of sound due to a line acoustic source in the moving stream across a semiinfinite vortex sheet which trails from a rigid plate is examined in a linear theory for the subsonic case. A solution for the transmitted sound field is obtained with the aid of multiple integral transforms and the Wiener-Hopf technique for both the steady state (time harmonic) and initial value (impulsive source) situations. The contour of inverse transform and hence the decomposition of the functions are determined through causality and radiation conditions. The solution obtained satisfies causality and the full Kutta conditions. The transmitted sound field is composed of two waves in both the stady state and initial value problems. One is the wave scattered from the edge of the plate which is associated with the bow wave and the instability wave. These waves exist in the downstream sectors. The other is the wave transmitted through the vortex sheet which is also associated with the instability wave. Regional divisions of the transmitted sound field are identified.

Miura, T.↗
NASA NTRS1991

Inverse energy cascades in three-dimensional turbulence

Fully three-dimensional magnetohydrodynamic (MHD) turbulence at large kinetic and low magnetic Reynolds numbers is considered in the presence of a strong uniform magnetic field. It is shown by numerical simulation of a model of MHD that the energy inverse cascades to longer length scales when the interaction parameter is large. While the steady-state dynamics of the driven problem is three-dimensional in character, the behavior has resemblance to two-dimensional hydrodynamics. These results have implications in turbulence theory, MHD power generator, planetary dynamos, and fusion reactor blanket design.

Hossain, Murshed↗
NASA NTRS1993

Receptivity in parallel flows: An adjoint approach

Linear receptivity studies in parallel flows are aimed at understanding how external forcing couples to the natural unstable motions which a flow can support. The vibrating ribbon problem models the original Schubauer and Skramstad boundary layer experiment and represents the classic boundary layer receptivity problem. The process by which disturbances are initiated in convectively-unstable jets and shear layers has also received attention. Gaster was the first to handle the boundary layer analysis with the recognition that spatial modes, rather than temporal modes, were relevant when studying convectively-unstable flows that are driven by a time-harmonic source. The amplitude of the least stable spatial mode, far downstream of the source, is related to the source strength by a coupling coefficient. The determination of this coefficient is at the heart of this type of linear receptivity study. The first objective of the present study was to determine whether the various wave number derivative factors, appearing in the coupling coefficients for linear receptivity problems, could be reexpressed in a simpler form involving adjoint eigensolutions. Secondly, it was hoped that the general nature of this simplification could be shown; indeed, a rather elegant characterization of the receptivity properties of spatial instabilities does emerge. The analysis is quite distinct from the usual Fourier-inversion procedures, although a detailed knowledge of the spectrum of the Orr-Sommerfeld equation is still required. Since the cylinder wake analysis proved very useful in addressing control considerations, the final objective was to provide a foundation upon which boundary layer control theory may be developed.

Hill, D. Christopher↗