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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Microwave remote sensing: Active and passive. Volume 2 - Radar remote sensing and surface scattering and emission theory

The fundamental principles of radar backscattering measurements are presented, including measurement statistics, Doppler and pulse discrimination techniques, and associated ambiguity functions. The operation of real and synthetic aperture sidelooking airborne radar systems is described, along with the internal and external calibration techniques employed in scattering measurements. Attention is given to the physical mechanisms responsible for the scattering emission behavior of homogeneous and inhomogeneous media, through a discussion of surface roughness, dielectric properties and inhomogeneity, and penetration depth. Simple semiempirical models are presented. Theoretical models involving greater mathematical sophistication are also given for extended ocean and bare soil surfaces, and the more general case of a vegetation canopy over a rough surface.

Ulaby, F. T.↗
NASA NTRS1984

Theory and modeling of atmospheric turbulence, part 1

The cascade transfer which is the only function to describe the mode coupling as the result of the nonlinear hydrodynamic state of turbulence is discussed. A kinetic theory combined with a scaling procedure was developed. The transfer function governs the non-linear mode coupling in strong turbulence. The master equation is consistent with the hydrodynamical system that describes the microdynamic state of turbulence and has the advantages to be homogeneous and have fewer nonlinear terms. The modes are scaled into groups to decipher the governing transport processes and statistical characteristics. An equation of vorticity transport describes the microdynamic state of two dimensional, isotropic and homogeneous, geostrophic turbulence. The equation of evolution of the macrovorticity is derived from group scaling in the form of the Fokker-Planck equation with memory. The microdynamic state of turbulence is transformed into the Liouville equation to derive the kinetic equation of the singlet distribution in turbulence. The collision integral contains a memory, which is analyzed with pair collision and the multiple collision. Two other kinetic equations are developed in parallel for the propagator and the transition probability for the interaction among the groups.

Source record↗
DOE OSTI2021

A Time-Dependent Directional Damage Theory for Brittle Rocks Considering the Kinetics of Microcrack Growth

In this work, a novel microcrack damage theory for describing the time-dependent behavior of brittle rocks is proposed. Instead of using scalar or tensorial variables to approximate the effect of microcracks, the concept of directional damage is introduced by upscaling the directional distribution density of microcracks through the noninteracting homogenization scheme. The contribution of an individual crack on global strain is first derived from the crack-opening displacements including sliding, closure, and dilation. The model is then cast in the free energy form, and the range of parameters ensuring compliance with the second law of thermodynamics is derived rigorously. Considering that the subcritical propagation of microcracks is the dominant mechanism behind the time-dependent deformation and failure of brittle rocks, the driving force for directional damage is defined as the corresponding energy release rate, and the effect of time is introduced through a damage evolution law inspired from the kinetics of subcritical crack growth. The model is applied to simulate the behavior of basalt rock under various loading conditions. In addition to predicting the stress–strain–time response, the model offers enhanced resolution in representing the anisotropic characteristics of microcrack-induced damage in brittle rocks and their time-dependent evolutions.

58 GEOSCIENCES↗
DOE OSTI2020

Metal–Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO 2 Reduction at Low Overpotentials

Biological and heterogeneous catalysts for the electrochemical CO 2 reduction reaction (CO 2 RR) often exhibit a high degree of electronic delocalization that serves to minimize overpotential and maximize selectivity over the hydrogen evolution reaction (HER). Here, we report a molecular iron(II) system that captures this design concept in a homogeneous setting through the use of a redox non-innocent terpyridine-based pentapyridine ligand (tpyPY2Me). As a result of strong metal-ligand exchange coupling between the Fe(II) center and ligand, [Fe(tpyPY2Me)] 2+ exhibits redox behavior at potentials 640 mV more positive than the isostructural [Zn(tpyPY2Me)] 2+ analog containing the redox-inactive Zn(II) ion. This shift in redox potential is attributed to the requirement for both an open-shell metal ion and a redox non-innocent ligand. The metal-ligand cooperativity in [Fe(tpyPY2Me)] 2+ drives the electrochemical reduction of CO 2 to CO at low overpotentials with high selectivity for CO 2 RR (>90%) and turnover frequencies of 100,000 s -1 with no degradation over 20 h. The decrease in the thermodynamic barrier engendered by this coupling also enables homogeneous CO 2 reduction catalysis in water without compromising selectivity or rates. Synthesis of the two-electron reduction product, [Fe(tpyPY2Me)] o , and characterization by X-ray crystallography, Mössbauer spectroscopy, X-ray absorption spectroscopy (XAS), variable temperature NMR, and density functional theory (DFT) calculations, support assignment of an open-shell singlet electronic structure that maintains a formal Fe(II) oxidation state with a doubly reduced ligand system. Furthermore, this work provides a starting point for the design of systems that exploit metal-ligand cooperativity for electrocatalysis where the electrochemical potential of redox non-innocent ligands can be tuned through secondary metal-dependent interactions.

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

Surface facet dependence of competing alloying mechanisms

Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly well established that the local atomic structure of an alloy can have a profound influence on its chemical reactivity. While these effects can be difficult to probe in nanoparticle catalysts, model studies using well defined single crystal surfaces alloyed with dopants enable these structure–function correlations to be drawn. The first step in this approach involves understanding the alloying mechanism and the type of ensembles formed. In this study, we examined the atomic structure of RhCu single-atom alloys formed on Cu(111), Cu(100), and Cu(110) surfaces. Our results show a striking difference between Rh atoms alloying in Cu(111) vs the more open Cu(100) and Cu(110) surface facets. Unlike Cu(111) on which Rh atoms preferentially place-exchange with Cu atoms in the local regions above step edges leaving the majority of the Cu surface free of Rh, highly dispersed, homogeneous alloys are formed on the Cu(100) and (110) surfaces. These dramatically different alloying mechanisms are understood by quantifying the energetic barriers for atomic hopping, exchange, swapping, and vacancy filling events for Rh atoms on different Cu surfaces through theoretical calculations. Density functional theory results indicate that the observed differences in the alloying mechanism can be attributed to a faster hopping rate, relatively high atomic exchange barriers, and stronger binding of Rh atoms in the vicinity of step edges on Cu(111) compared to Cu(110) and Cu(100). Furthermore, these model systems will serve as useful platforms for examining structure sensitive chemistry on single-atom alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Growth of accretion driven scalar hair around Kerr black holes

We report that Scalar fields around compact objects are of interest for scalar-tensor theories of gravity and dark matter models consisting of a massive scalar, e.g., axions. We study the behavior of a scalar field around a Kerr black hole with nontrivial asymptotic boundary conditions - both nonzero density and nonzero angular momentum. Starting from an initial radially homogeneous configuration, a scalar cloud is accreted, which asymptotes to known stationary configurations over time. We study the cloud growth for different parameters including black hole spin, scalar field mass, and the scalar field density and angular momentum far from the black hole. We characterize the transient growth of the mass and angular momentum in the cloud, and the spatial profile of the scalar around the black hole, and relate the results of fully nonlinear simulations to an analytic perturbative expansion. We also highlight the potential for these accreted clouds to create monochromatic gravitational wave signals - similar to the signals from superradiant clouds, although significantly weaker in amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1984

Photospheric soft X-ray emission from hot DA white dwarfs

The Einstein Observatory's imaging proportional counter has detected 150-eV soft X-ray radiation from the four hot DA white dwarfs EG 187, Gr 288 and 289, and LB 1663. The observed pulse height spectra suggest that the emission is generated by hot photospheres whose T(eff) lie in the 30,000-60,000 K range. The IUE spacecraft UV spectra and H-beta line profiles for the four stars have been fitted, along with the X-ray fluxes, with a grid of hot, high gravity, homogeneous model atmospheres of mixed H-He composition. In all cases, the data require the presence of some X-ray opacity in the photosphere. Attention is given to the implications of this result in the context of white dwarf surface layer diffusion theories. Also noted are the limits imposed on the hot white dwarf population by the Einstein Medium Sensitivity Survey.

Wesemael, F.↗
NASA NTRS1995

Galactic oscillator symmetry

Riemann ellipsoids model rotating galaxies when the galactic velocity field is a linear function of the Cartesian coordinates of the galactic masses. In nuclear physics, the kinetic energy in the linear velocity field approximation is known as the collective kinetic energy. But, the linear approximation neglects intrinsic degrees of freedom associated with nonlinear velocity fields. To remove this limitation, the theory of symplectic dynamical symmetry is developed for classical systems. A classical phase space for a self-gravitating symplectic system is a co-adjoint orbit of the noncompact group SP(3,R). The degenerate co-adjoint orbit is the 12 dimensional homogeneous space Sp(3,R)/U(3), where the maximal compact subgroup U(3) is the symmetry group of the harmonic oscillator. The Hamiltonian equations of motion on each orbit form a Lax system X = (X,F), where X and F are elements of the symplectic Lie algebra. The elements of the matrix X are the generators of the symplectic Lie algebra, viz., the one-body collective quadratic functions of the positions and momenta of the galactic masses. The matrix F is composed from the self-gravitating potential energy, the angular velocity, and the hydostatic pressure. Solutions to the hamiltonian dynamical system on Sp(3,R)/U(3) are given by symplectic isospectral deformations. The Casimirs of Sp(3,R), equal to the traces of powers of X, are conserved quantities.

Rosensteel, George↗
NASA NTRS1993

Roughness-induced generation of crossflow vortices in three-dimensional boundary layers

The receptivity theory of Goldstein and Ruban is extended within the nonasymptotic (quasi-parallel) framework of Zavol'skii et al to predict the roughness-induced generation of stationary and nonstationary instability waves in three-dimensional, incompressible boundary layers. The influence of acoustic-wave orientation, as well as that of different types of roughness geometries, including isolated roughness elements, periodic arrays, and two-dimensional lattices of compact roughness shapes, as well as random, but spatially homogeneous roughness distributions, is examined. The parametric study for the Falkner-Skan-Cooke family of boundary layers supports our earlier conjecture that the initial amplitudes of roughness-induced stationary vortices are likely to be significantly larger than the amplitudes of similarly induced nonstationary vortices in the presence of acoustic disturbances in the free stream. Maximum unsteady receptivity occurs when the acoustic velocity fluctuation is aligned with the wavenumber vector of the unsteady vortex mode. On the other hand, roughness arrays that are oriented somewhere close to the group velocity direction are likely to produce higher instability amplitudes. Limitations of the nonasymptotic theory are discussed, and future work is suggested.

Choudhari, Meelan↗
NASA NTRS1993

Testing higher-order Lagrangian perturbation theory against numerical simulation. 1: Pancake models

We present results showing an improvement of the accuracy of perturbation theory as applied to cosmological structure formation for a useful range of quasi-linear scales. The Lagrangian theory of gravitational instability of an Einstein-de Sitter dust cosmogony investigated and solved up to the third order is compared with numerical simulations. In this paper we study the dynamics of pancake models as a first step. In previous work the accuracy of several analytical approximations for the modeling of large-scale structure in the mildly non-linear regime was analyzed in the same way, allowing for direct comparison of the accuracy of various approximations. In particular, the Zel'dovich approximation (hereafter ZA) as a subclass of the first-order Lagrangian perturbation solutions was found to provide an excellent approximation to the density field in the mildly non-linear regime (i.e. up to a linear r.m.s. density contrast of sigma is approximately 2). The performance of ZA in hierarchical clustering models can be greatly improved by truncating the initial power spectrum (smoothing the initial data). We here explore whether this approximation can be further improved with higher-order corrections in the displacement mapping from homogeneity. We study a single pancake model (truncated power-spectrum with power-spectrum with power-index n = -1) using cross-correlation statistics employed in previous work. We found that for all statistical methods used the higher-order corrections improve the results obtained for the first-order solution up to the stage when sigma (linear theory) is approximately 1. While this improvement can be seen for all spatial scales, later stages retain this feature only above a certain scale which is increasing with time. However, third-order is not much improvement over second-order at any stage. The total breakdown of the perturbation approach is observed at the stage, where sigma (linear theory) is approximately 2, which corresponds to the onset of hierarchical clustering. This success is found at a considerable higher non-linearity than is usual for perturbation theory. Whether a truncation of the initial power-spectrum in hierarchical models retains this improvement will be analyzed in a forthcoming work.

Buchert, T.↗
NASA NTRS1990

Local energy transfer and nonlocal interactions in homogeneous, isotropic turbulence

Detailed computations were made of energy transfer among the scales of motion in incompressible turbulent fields at low Reynolds numbers, generated by direct numerical simulations. It was observed that, although the transfer resulted from triad interactions that were nonlocal in k space, the energy always transferred locally. The energy transfer calculated from the eddy-damped quasi-normal Markovian (EDQNM) theory of turbulence at low Reynolds numbers is in excellent agreement with the results of the numerical simulations. At high Reynolds numbers, the EDQNM theory predicts the same transfer mechanism in the inertial range that is observed at low Reynolds numbers.

Domaradzki, J. Andrzej↗
DOE OSTI2022

Homogeneous ice nucleation in an ab initio machine-learning model of water

Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles calculations have so far proven prohibitively expensive. Here, we circumvent this difficulty by using an efficient machine-learning model trained on density-functional theory energies and forces. We compute nucleation rates at atmospheric pressure, over a broad range of supercoolings, using the seeding technique and systems of up to hundreds of thousands of atoms simulated with ab initio accuracy. The key quantity provided by the seeding technique is the size of the critical cluster (i.e., a size such that the cluster has equal probabilities of growing or melting at the given supersaturation), which is used together with the equations of classical nucleation theory to compute nucleation rates. We find that nucleation rates for our model at moderate supercoolings are in good agreement with experimental measurements within the error of our calculation. We also study the impact of properties such as the thermodynamic driving force, interfacial free energy, and stacking disorder on the calculated rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Stochastic simulation of vertically nonhomogeneous gusts

The small-scale horizontal gust structure of detailed wind profiles along the vertical in the first 20 km of the atmosphere is a vertically nonhomogeneous process. A linear stochastic model is developed for the process based on the process covariance function. This model is formulated through the use of a scaling hypothesis that transforms the nonhomogeneous gust process into a nondimensional gust process which is homogeneous in a nondimensional height coordinate. The velocity scaling parameter for the gust process is the gust standard deviation, and the length scale used to nondimensionalize the altitude is the vertical space lag associated with the first zero of the gust covariance function. State space theory is used to derive a digital filter from the model, which can be readily used to simulate gusts for space vehicle design applications.

Fichtl, G. H.↗
NASA NTRS1976

Photometric properties of the surface of Io and their influence on line formation in the atmosphere

The paper presents a quantitative theory of line formation in an atmosphere above a surface with backscattering properties. Sufficiently high spatial and spectral resolution spectra of resonance lines in Io region A can yield data on the surface scattering properties as well as the number density of scattering molecules. Macroscopically homogeneous models of scattering from the surface of Io are discussed, and it is concluded that multiple reflection from crystal facets is the most likely cause for the observed geometric albedo and phase variation.

Yung, Y. L.↗
NASA NTRS1984

Phase stability of weakly crosslinked interpenerating polymer networks

A phenomenological theory is formulated for chemically quenched binary interpenetrating polymer networks (IPNs), considering both simultaneously crosslinked networks and sequentially crosslinked networks, as well as pseudointerpenetrating networks (where only one component is crosslinked and the other is a linear polymer). The construction of free energy functionals for homogeneous weakly crosslinked IPNs and pseudo-IPNs and their spinodal curves and critical points of unmixing is described. These free energy functionals are augmented with gradient energy terms in order to consider effects due to spatially varying small inhomogeneities in the network chain concentration. The dynamic response and the initial spinodal decomposition of IPNs are discussed.

Binder, K.↗
NASA NTRS1994

Rainbow Scattering by a Coated Sphere

We examine the behavior of the first-order rainbow for a coated sphere by using both ray theory and Aden-Kerker wave theory as the radius of the core alpha(sub 12) and the thickness of the coating beta are varied. As the ratio beta/alpha(sub 12) increases from 10(sup -4) to 0.33, we find three classes of rainbow phenomena that cannot occur for a homogeneous-sphere rainbow. For beta/alpha(sub 12) approx less than 10(sup -3), the rainbow intensity is an oscillatory function of the coating thickness, for beta/alpha(sub 12) approx. 10(sup -2), the first-order rainbow breaks into a pair of twin rainbows, and for beta/alpha(sub 12) approx. 0.33, various rainbow-extinction transitions occur. Each of these effects is analyzed, and their physical interpretations are given. A Debye series decomposition of coated-sphere partial-wave scattering amplitudes is also performed and aids in the analysis.

Lock, James A.↗
NASA NTRS2004

Plasma Dispersion Function for the Kappa Distribution

The plasma dispersion function is computed for a homogeneous isotropic plasma in which the particle velocities are distributed according to a Kappa distribution. An ordinary differential equation is derived for the plasma dispersion function and it is shown that the solution can be written in terms of Gauss' hypergeometric function. Using the extensive theory of the hypergeometric function, various mathematical properties of the plasma dispersion function are derived including symmetry relations, series expansions, integral representations, and closed form expressions for integer and half-integer values of K.

Podesta, John J.↗
DOE OSTI2022

An approximate inertial manifold (AIM) based closure for turbulent flows

A closure model for turbulent flows is developed based on a dynamical system theory. An appropriately discretized formulation of the governing equations is considered for this process. The key ingredient is an approximation of the system’s attractor, where all the trajectories in phase space are confined. This approximate inertial manifold based approach provides a path to track trajectories of the system in a lower-dimensional subspace. Unlike conventional coarse-graining approaches, the turbulent field is decomposed into resolved and unresolved dynamics using the properties of the governing equations. The novelty of the approach relies on the reconstruction of the unresolved field constrained by the governing equations. A posteriori tests for homogeneous isotropic turbulence and the Kuramoto–Sivashinsky equation show promising results for considerable dimension reduction with strong convergence properties. The proposed model outperforms the dynamic Smagorinsky model, and the computational overhead is competitive with similar approaches.

97 MATHEMATICS AND COMPUTING↗