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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Renormalization Group Theory of Bolgiano Scaling in Boussinesq Turbulence

Bolgiano scaling in Boussinesq turbulence is analyzed using the Yakhot-Orszag renormalization group. For this purpose, an isotropic model is introduced. Scaling exponents are calculated by forcing the temperature equation so that the temperature variance flux is constant in the inertial range. Universal amplitudes associated with the scaling laws are computed by expanding about a logarithmic theory. Connections between this formalism and the direct interaction approximation are discussed. It is suggested that the Yakhot-Orszag theory yields a lowest order approximate solution of a regularized direct interaction approximation which can be corrected by a simple iterative procedure.

Rubinstein, Robert↗
DOE OSTI2025

Dynamic Metal–Support Interaction Dictates Cu Nanoparticle Sintering on Al 2 O 3 Surfaces

Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model based on the Perdew–Burke–Ernzerhof approximation of density functional theory for Cu nanoparticles on three Al 2 O 3 surfaces (γ-Al 2 O 3 (100), γ-Al 2 O 3 (110), and α-Al 2 O 3 (0001)). Using DP-accelerated simulations, we reveal that the nanoparticle size-mobility relationship strongly depends on the supporting surface. The diffusion of nanoparticles on the two γ-Al 2 O 3 surfaces is almost independent of the size of the nanoparticle, while the diffusion on α-Al 2 O 3 (0001) decreases rapidly with increasing size. Interestingly, nanoparticles with fewer than 55 atoms diffuse several times faster on α-Al 2 O 3 (0001) than on γ-Al 2 O 3 (100) at 800 K while expected to be more sluggish based on their larger binding energy at 0 K. The diffusion on α-Al 2 O 3 (0001) is facilitated by dynamic metal–support interaction (MSI), where Al atoms move out of the surface plane to optimize contact with the nanoparticle and relax back to the plane as the nanoparticle moves away. In contrast, the MSI on γ-Al 2 O 3 (100) and on γ-Al 2 O 3 (110) is dominated by more stable and directional Cu–O bonds, consistent with the limited diffusion observed on these surfaces. Our extended MD simulations provide insight into the sintering processes, showing that the dispersity of the nanoparticles strongly influences the coalescence driven by nanoparticle diffusion. We observed that the coalescence of Cu 13 nanoparticles on α-Al 2 O 3 (0001) can occur in a short time (10 ns) at 800 K even with an initial internanoparticle distance increased to 3 nm, while the coalescence on the two γ-Al 2 O 3 surfaces are inhibited significantly by increasing the initial internanoparticle distance. These findings demonstrate that the dynamics of the supporting surface is crucial to understanding the sintering mechanism and offer guidance for designing sinter-resistant catalysts by engineering the support morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic–Inorganic van der Waals Heterostructures

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic monolayers, incorporating molecular monolayers introduces additional degrees of tunability and functionality. Here, in this study, we investigate hybrid bilayers composed of atomically thin perylene-based molecular crystals interfaced with monolayer transition metal dichalcogenides (TMDs), specifically MoS 2 and WS 2 . Using the ab initio many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach, we predict emergent properties beyond those of the isolated constituent systems. Notably, we find substantial renormalization of monolayer molecular crystal band gap due to TMD-induced polarization. Furthermore, by varying the TMD monolayer, we demonstrate tuning of the energy level alignment of the bilayer and subsequent control over a diversity of lowest-energy excitons, which include strongly bound hybrid excitons and long-lived charge-transfer excitons. These findings establish organic-inorganic van der Waals heterostructures as a promising class of materials for tunable optoelectronic devices and quantum excitonic phenomena, expanding the design space for low-dimensional systems.

GW-BSE calculations↗
DOE OSTI2025

Continuum model of strong light-matter coupling for molecular polaritons

Strong coupling between light and matter generates hybrid polariton modes. We present a continuum formalism that expresses the polariton modes in terms of light and matter densities of states (DOS). We derive exact expressions for the light and matter DOS for a planar cavity containing a strongly dispersive dielectric.We show that these DOS depend exclusively on the linear response of the cavity components, i.e., the reflectance of the mirrors and the susceptibility of the dielectric. Here, we further show that, within the strong coupling regime, the light and matter DOS are well approximated by coupled mode theory. Altogether, our continuum formalism offers a unified treatment of polaritons that connects the framework of light-matter coupling with that of linear dispersion.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring Carbide Dispersed Steels: A Path to Increased Strength and Hydrogen Tolerance

The use of transition metal carbides is reported for use as a hydrogen trapping mechanism for ferritic and austenitic steel materials. The program combined computational modeling and simulations to guide experiments towards candidate metal carbide traps, both for interfacial and interior trapping. It was found that interfacial trapping is less effective than interior trapping, with the group IVB transition metal carbides being the most effect internal traps with a loss of carbon. The sub-stoichiometric rocksalt structure accommodate the hydrogen atoms in its octahedral interstices. Using percolation theory, carbon loss of approximately 25% or more was sufficient to ensure an interconnected network of vacancies for such trapping from the surface to the internal sites within the carbide. Using this as a guide, the program developed a means to provide a uniform dispersion of ZrC nanoparticles with either Fe or 304L micron-scale powders which was then consolidated by direct current sintering. Electrolytic hydrogen diffusivity studies confirmed the reduction of hydrogen diffusion in the matrix with increasing ZrC content, which was a linear response over the sample range studied (0.01 to 1.0 wt.%). The consolidated material was micro-tensile tested in either a non-hydrogen or hydrogen charge condition and compared to a control with no carbides. Additions up to 0.05 wt.% ZrC increased the yield strength with no loss in ductility in either the non-hydrogen or hydrogen tested condition. ZrC concentrations above this amount further increased the yield strength at the expense of ductility. While these samples had a lower absolute ductility value prior to failure, the relative change in ductility between the non-hydrogen and hydrogen charge states was less for the carbides than that of the control. Metal-rich ZrC nanoparticles were fabricated through a conformal coating process yielding ZrC0.66 particles that were then incorporated into a metal matrix. Notch fatigue testing in a hydrogen environment was conducted where the number of cycles to failure was found to be less in the control than that of the carbide addition. However, the spread in experimental data and the number of samples tested limits a conclusive outcome based on defects noticed in the gauge section of all the powder processed samples. The collective outcomes of this report provide further insight into the mechanisms by which carbides act as hydrogen traps; a means to process such carbides through powder metallurgy; and their associated mechanical performance in either a non-hydrogen or hydrogen-charged condition.

08 HYDROGEN↗
DOE OSTI2025

Nonlinear Optimal Control of Electron Dynamics Within Hartree-Fock Theory

Consider the problem of determining the optimal applied electric field to drive a molecule from an initial state to a desired target state. For even moderately sized molecules, solving this problem directly using the exact equations of motion—the time-dependent Schrödinger equation (TDSE)—is numerically intractable. Here, we present a solution of this problem within time-dependent Hartree-Fock (TDHF) theory, a mean field approximation of the TDSE. Optimality is defined in terms of minimizing the total control effort while maximizing the overlap between desired and achieved target states. We frame this problem as an optimization problem constrained by the nonlinear TDHF equations; we solve it using trust region optimization with gradients computed via a custom-built adjoint state method. For three molecular systems, we show that with very small neural network parametrizations of the control, our method yields solutions that achieve desired targets within acceptable constraints and tolerances.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Transmitter and receiver antenna gain analysis for laser radar and communication systems

A comprehensive and fairly self-contained study of centrally obscured optical transmitting and receiving antennas is presented and is intended for use by the laser radar and communication systems designer. The material is presented in a format which allows the rapid and accurate evaluation of antenna gain. The Fresnel approximation to scalar wave theory is reviewed and the antenna analysis proceeds in terms of the power gain. Conventional range equations may then be used to calculate the power budget. The transmitter calculations, resulting in near and far field antenna gain patterns, assumes the antenna is illuminated by a laser operating in the fundamental cavity mode. A simple equation is derived for matching the incident source distribution to a general antenna configuration for maximum on-axis gain. An interpretation of the resultant gain curves allows a number of auxiliary design curves to be drawn which display the losses in antenna gain due to pointing errors and the cone angle of the outgoing beam as a function of antenna size and central obscuration. The use of telescope defocusing as an approach to spreading the beam for target acquisition is compared to some alternate methods.

Klein, B. J.↗
NASA NTRS1973

Kerr response of nematic liquids.

Description of the results of recent observations of the Kerr effect in nematic liquid crystals in a temperature range just above their nematic-isotropic transition. These results indicate that the intermolecular ordering forces in a nematic substance can enhance the Kerr effect just above the nematic transition in their isotropic state. It is felt that existing theory provides a useful approximation for relating molecular size to response time.

Johnston, A. R.↗
NASA NTRS1973

A kinematic model of a solar flare.

Hyder advocated the idea that the optical (H-alpha) flares can be identified with the response of the solar chromosphere to an infalling material stream resulting from the 'disparition brusque' of a prominence. Since some flares are observed without any apparent association with infalling streams, in this paper we examine the possibility of identifying the optical flare with the response of the chromosphere to a supersonic disturbance, i.e., a shock, propagating downward. The undisturbed chromosphere is represented by the Harvard-Smithsonian Reference Atmosphere and the evolution of the shock is evaluated with the use of the CCW (Chisnell, Chester, Whitham) approximation based on the theory of characteristics. It is shown that the chromosphere is heated by the shock, that radiation is enhanced, and that the enhanced radiation terminates the shock around the height of the temperature minimum.

Nakagawa, Y.↗
NASA NTRS1974

Quasi-linear theory via the cumulant expansion approach

The cumulant expansion technique of Kubo was used to derive an intergro-differential equation for f , the average one particle distribution function for particles being accelerated by electric and magnetic fluctuations of a general nature. For a very restricted class of fluctuations, the f equation degenerates exactly to a differential equation of Fokker-Planck type. Quasi-linear theory, including the adiabatic assumption, is an exact theory for this limited class of fluctuations. For more physically realistic fluctuations, however, quasi-linear theory is at best approximate.

Jones, F. C.↗
NASA NTRS1976

Proton tissue dose

Program calculates dosage averaged over five major segments of blood-forming organ, treating human body geometry in detail but assuming isotropicity of incident primary particles. Approximate form of transport theory is used, incorporating nuclear star effects. Two numerical integrations are used to evaluate intermediate equation and then dosage equation.

Wilson, J. W.↗
NASA NTRS1976

Experiments with a self-correcting wind tunnel

The feasibility of controlling the flow actively through the walls of a transonic, porous wall wind tunnel in order to minimize wall interference effects on a test model is demonstrated. The method is based upon measuring the components of the disturbance velocity at discrete points along an imaginary surface in the flow field within the tunnel. A mathematical formulation of the flow field exterior to the surface including the boundary condition for unconfined flow, i.e., that all disturbance vanish at infinite, is used to determine if these measured velocity components are consistent with that boundary condition. If they are not, the theory provides a better approximation to the velocity component for unconfined flow, and the flow through the tunnel walls is readjusted iteratively until the measured quantities are consistent with unconfined flow. A brief review of theoretical methods is followed by a description of the Calspan self correcting wind tunnel design and operation, calibration with and without active wall control. Typical results obtained by approximating a conventional porous wall wind tunnel for an 0012 airfoil show that active wall control largely reproduces the correct shock wave position, eliminates wall interference of lift and drag, and reduces the interference effects on pitching moment to 10%.

Vidal, R. J.↗
NASA NTRS1977

A model for microwave intensity propagation in an inhomogeneous medium

A combined analytic and phenomenological approach, utilizing Maxwell's equations in the Born approximation with radiative transfer theory, is used to describe the propagation of microwave intensity in a scattering medium characterized by three-dimensional random fluctuations in refractive index, as well as nonrandom variations in permittivity, temperature, and loss. This approach yields microwave intensities as a function of polarization, direction, and position. Numerical techniques are presented to solve the transport equations, which include cases of spatially varying coefficients, and highly peaked phase functions. Some computed results illustrating the behavior of microwave intensity in various media are presented. Included are the angular and frequency spectra of thermal emission from semi-infinite media, and the diffuse transmission and reflection response of a scattering layer. The effects of scatterer geometry and scale sizes; correlation function; and gradients in temperature, loss, and scattering parameters are also demonstrated. This model should be particularly useful in interpreting active and passive remote sensing data.

Fisher, A. D.↗
NASA NTRS1978

Scattering of light from particulate surfaces. I - A laboratory assessment of multiple-scattering effects

In planetary applications it is sometimes important to know the degree to which multiple scattering is influencing the photometric properties of a surface. An investigation is conducted concerning the point at which the single-scattering approximation used in the theory developed by Hapke (1963) and Irvine (1966) breaks down. It is shown that the Hapke-Irvine photometric function provides an adequate representation of the scattering properties of particulate surfaces whose geometric albedos (or normal reflectances) do not exceed 0.3. An experiment is conducted to estimate the normal reflectance below which the Hapke-Irvine equation considered provides an adequate representation of the scattering properties of a particulate surface. The investigation makes use of a set of samples which were prepared by mixing magnesium oxide and charcoal powders. The samples have a range in normal reflectance from 0.04 to 1.04.

Veverka, J.↗
NASA NTRS1978

Forwardscattering corrections for optical extinction measurements in aerosol media. II - Polydispersions

The paper presents a parametric study of the forwardscattering corrections for experimentally measured optical extinction coefficients in polydisperse particulate media, since some forward scattered light invariably enters, along with the direct beam, into the finite aperture of the detector. Forwardscattering corrections are computed by two methods: (1) using the exact Mie theory, and (2) the approximate Rayleigh diffraction formula for spherical particles. A parametric study of the dependence of the corrections on mode radii, real and imaginary parts of the complex refractive index, and half-angle of the detector's view cone has been carried out for three different size distribution functions of the modified gamma type. In addition, a study has been carried out to investigate the range of these parameters in which the approximate formulation is valid. The agreement is especially good for small-view cone angles and large particles, which improves significantly for slightly absorbing aerosol particles. Also discussed is the dependence of these corrections on the experimental design of the transmissometer systems.

Deepak, A.↗
NASA NTRS1979

Program in acoustics

Relevant research projects conducted by faculty and graduate students in the general area of aeroacoustics to further the understanding of noise generation by aircraft and to aid in the development of practical methods for noise suppression are listed. Special activities summarized relate to the nonlinear acoustic wave theory and its application to several cases including that of the acoustic source located at the throat of a near-sonic duct, a computer program developed to compute the nonlinear wave theory, and a parabolic approximation for propagation of sounding in moving stratified media.

Source record↗
NASA NTRS1979

A comparison of linear acoustic theory with experimental noise data for a small-scale hovering rotor

Linear acoustic calculations based on full aerodynamic data as input are presented and compared with measured cases reported by Boxwell et al. (1978). The full aerodynamic data are obtained using three programs giving radial loading, chordwise loading, and chordwise position of transition. It is shown that in the theoretical results the most significant noise source mechanism is due to blade thickness. Thus the conclusions of Boxwell et al. as to the importance of nonlinearities around the blades are upheld. These conclusions concern the width, shape and the level of the acoustic pressure calculated from linear acoustic theory. Some of the approximations involved in the application of acoustic analogy using quadrupole sources are discussed. It is necessary that the near- and far-field problems of rotating blades be treated together as shown for the case of an oscillating sphere.

Farassat, F.↗