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NASA NTRS1972

Mode coupling and wave particle interactions for unstable ion acoustic waves

A theory for the spatial development of linearly unstable, coupled waves is presented in which both quasi-linear and mode coupling effects are treated in a self-consistent manner. Steady state excitation of two waves is assumed at the boundary x = 0, the plasma being homogeneous in the y and z directions. Coupled equations are derived for the x dependence of the amplitudes of the primary waves and the secondary waves, correct through second order terms in the wave amplitude, but without usual approximation of small growth rates. This general formalism is then applied to the case of coupled ion acoustic waves driven unstable by an ion beam streaming in the direction of the x axis. If the modifications of the ion beam by the waves (quasi-linear effects) are ignored, explosive instabilities (singularities in all of the amplitudes at finite x) are found, even when all of the waves have positive energy. If these wave-particle interactions are included, the solutions are no longer singular, and all of the amplitudes have finite maxima.

Martin, P.↗

NASA NTRS1972

Mode-coupling and wave-particle interactions for unstable ion-acoustic waves.

A theory for the spatial development of linearly unstable, coupled waves is presented in which both quasilinear and mode-coupling effects are treated in a self-consistent manner. Steady-state excitation of two waves is assumed at the boundary x = 0, the plasma being homogeneous in the y and z directions. Coupled equations are derived for the x dependence of the amplitudes of the primary waves and the secondary waves, correct through terms of second order in the wave amplitude, but without the usual approximation of small growth rates. This general formalism is then applied to the case of coupled ion-acoustic waves driven unstable by an ion beam streaming in the direction of the x axis. If the modifications of the ion beam by the waves (quasilinear effects) are ignored, explosive instabilities (singularities in all of the amplitudes at finite x) are found even when all of the waves have positive energy. If these wave-particle interactions are included, the solutions are no longer singular, and all of the amplitudes have finite maxima.

Martin, P.↗

NASA NTRS1975

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 was developed based on the process covariance function. This model was formulated through the use of a scaling hypothesis which transforms the nonhomogeneous gust process into a nondimensional gust process which is homogeneous in a nondimensional gust 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 was 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 NTRS1994

Baroclinic instability in the interiors of the giant planets: A cooling history of Uranus?

We propose a quasigeostrophic, baroclinic model for heat transport within the interior of a stably stratified Jovian planet, based on motion in thin cylindrical annuli. Density decreases from the center outward and is zero at the surface of the planet. In the homogeneous case (no core), we find instability for the poles hotter than the equator, but not for the reverse. If the motion is bounded by an impenetrable core, instability occurs for both cases. Much of the behavior can be explained by analogy to conventional baroclinic instability theory. Motivated by our results, we explore a possible connection between the highly inclined rotation axis of Uranus and its anomalously low surface heat flux. We assume that the planets formed hot. Our conjecture is that heat was efficiently convected outwards by baroclinic instability in Uranus (with the poles hotter than the equator), but not in the other three Jovian planets. The surface temperature was higher for the stably stratified case (Uranus), leading to a higher rate of infrared emission and faster cooling. Therefore, we propose that Uranus lost its internal heat sooner than Neptune because baroclinic motions, permitted by its inclination to the sun, were able to extract its internal heat while the surface was still warm.

Holme, Richard↗

DOE OSTI2020

Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework

The lower limit of metal hydride nanoconfinement is demonstrated through the coordination of a molecular hydride species to binding sites inside the pores of a metal-organic framework (MOF). Magnesium borohydride, which has a high hydrogen capacity, is incorporated into the pores of UiO-67bpy (Zr6O4(OH)4(bpydc)6 with bpydc2- = 2,2'-bipyridine-5,5'- dicarboxylate) by solvent impregnation. The MOF retained its long-range order, and transmission electron microscopy and elemental mapping confirmed the retention of the crystal morphology and revealed a homogeneous distribution of the hydride within the MOF host. Notably, the B-, N-, and Mg-edge XAS data confirm the coordination of Mg(II) to the N atoms of the chelating bipyridine groups. In situ 11B MAS NMR studies helped elucidate the reaction mechanism and revealed that complete hydrogen release from Mg(BH4)2 occurs as low as 200 °C. Sieverts and thermogravimetric measurements indicate an increase in the rate of hydrogen release, with the onset of hydrogen desorption as low as 120 °C, which is approximately 150 °C lower than that of the bulk material. Furthermore, density functional theory calculations support the improved dehydrogenation properties and confirm the drastically lower activation energy for B-H bond dissociation.

Nanoconfinement, Metal Hydrides, Metal-Organic Fra↗

NASA NTRS1995

A pseudo-sound constitutive relationship for the dilatational covariances in compressible turbulence: An analytical theory

The mathematical consequences of a few simple scaling assumptions about the effects of compressibility are explored using a simple singular perturbation idea and the methods of statistical fluid mechanics. Representations for the pressure-dilation and dilatational dissipation covariances appearing in single-point moment closures for compressible turbulence are obtained. While the results are expressed in the context of a second-order statistical closure they provide some interesting and very clear physical metaphors for the effects of compressibility that have not been seen using more traditional linear stability methods. In the limit of homogeneous turbulence with quasi-normal large-scales the expressions derived are - in the low turbulent Mach number limit - asymptotically exact. The expressions obtained are functions of the rate of change of the turbulence energy, its correlation length scale, and the relative time scale of the cascade rate. The expressions for the dilatational covariances contain constants which have a precise and definite physical significance; they are related to various integrals of the longitudinal velocity correlation. The pressure-dilation covariance is found to be a nonequilibrium phenomena related to the time rate of change of the internal energy and the kinetic energy of the turbulence. Also of interest is the fact that the representation for the dilatational dissipation in turbulence, with or without shear, features a dependence on the Reynolds number. This article is a documentation of an analytical investigation of the implications of a pseudo-sound theory for the effects of compressibility.

Ristorcelli, J. R.↗

DOE OSTI2022

Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. Here, a vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET. Periodic density functional theory can also be used to compute PCET activation energies and perform molecular dynamics simulations of electrochemical interfaces. Various approaches for maintaining a constant electrode potential in electronic structure calculations and modeling complex interactions in the electric double layer (EDL) have been developed. Theoretical formulations for both homogeneous and heterogeneous electrochemical PCET spanning the adiabatic, nonadiabatic, and solvent-controlled regimes have been developed and provide analytical expressions for the rate constants and current densities as functions of applied potential. The quantum mechanical treatment of the proton and inclusion of excited vibronic states have been shown to be critical for describing experimental data, such as Tafel slopes and potential dependent kinetic isotope effects. The calculated rate constants can be used as input to microkinetic models and voltammogram simulations to elucidate complex electrocatalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Experimental evidence of early-time saturation of the ion-Weibel instability in counterstreaming plasmas of CH, Al, and Cu

The collisionless ion-Weibel instability is a leading candidate mechanism for the formation of collisionless shocks in many astrophysical systems, where the typical distance between particle collisions is much larger than the system size. Multiple laboratory experiments aimed at studying this process utilize laser-driven (I≳10 15 W/cm 2 ), counterstreaming plasma flows (V≲ 2000 km/s) to create conditions unstable to Weibel-filamentation and growth. This technique intrinsically produces temporally varying plasma conditions at the midplane of the interaction where Weibel-driven B fields are generated and studied. Experiments discussed herein demonstrate robust formation of Weibel-driven B fields under multiple plasma conditions using CH, Al, and Cu plasmas. Linear theory based on benchmarked radiation-hydrodynamic FLASH calculations is compared with Fourier analyses of proton images taken ~5–6 linear growth times into the evolution. Our new analyses presented here indicate that the low-density, high-velocity plasma-conditions present during the first linear-growth time (~300–500 ps) sets the spectral characteristics of Weibel filaments during the entire evolution. It is shown that the dominant wavelength (~300 μm) at saturation persists well into the nonlinear phase, consistent with theory under these experimental conditions. However, estimates of B-field strength, while difficult to determine accurately due to the path-integrated nature of proton imaging, are shown to be in the ~10–30 T range, an order of magnitude above the expected saturation limit in homogenous plamas but consistent with enhanced B fields in the midplane due to temporally varying plasma conditions in experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Improvement and Verification of Online Cross Section Generation Capability of Griffin for TRISO-fueled Reactors

Griffin, a MOOSE-based reactor multiphysics code jointly developed by Idaho National Laboratory and Argonne National Laboratory under the DOE Office of Nuclear Energy’s NEAMS program, has pursued the development of an online multigroup cross section generation capability for a few years to enable high-fidelity, problem-dependent neutronics analyses of advanced thermal reactors. Recent advancements in Griffin’s online multigroup cross section generation capability have significantly improved the accuracy, robustness, and efficiency of self-shielding calculations for both prismatic and pebble-bed TRISO-fueled reactor applications. Key developments include a unified fuel self-shielding method applicable to both TRISO and annular compact/spherical shell fuel zone geometries; an advanced Dancoff Category-based Equivalence Theory using a bell function for non-fuel resonance treatment, achieving more than an order-of-magnitude speedup compared to the Tone method; an on-the-fly multigroup equivalence approach to mitigate group condensation errors; and a streaming correction method for pebble-bed homogenization. A proof-of-concept demonstration of on-the-fly group condensation with consistent P0 transport correction was also achieved. The method reproduced direct fine-group solutions with excellent accuracy (eigenvalue errors within 10 pcm and pin-power differences within 0.5%), but due to performance limitations of the current fixed-source solver, improvements to solver efficiency will be addressed in future work. Verification tests were performed on graphite-moderated TRISO-fueled two-dimensional core benchmark problems representing gas-cooled microreactors, heat pipe-cooled microreactors, gas-cooled pebble-bed reactors, and fluoride salt-cooled high-temperature reactors. Across all cases, Griffin showed excellent agreement with Serpent2 continuous energy Monte Carlo solutions: eigenvalue errors within 200 pcm, pin-power root-mean-square errors within 2%, and control rod and drum worth errors less than 2%. It should be noted that, for the benchmark problem, cross section generation contributed less than 3% of the total simulation times. These results demonstrate that Griffin’s online cross section generation capability delivers accurate and efficient reactor physics solutions across a wide spectrum of TRISO-fueled advanced reactor designs. With further improvements to the fine-group fixed-source solver and planned extensions to depletion, transients, and coupled neutron–gamma transport, Griffin will be well-positioned to become a powerful and comprehensive tool for advanced reactor analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1975

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

A quantitative theory is given for 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 was concluded that multiple reflection from crystal facets is the most likely cause for the observed phase variations of the geometric albedo.

Yung, Y. L.↗

NASA NTRS1992

Composite-Blade Structural Analyzer

COBSTRAN (COmposite Blade STRuctural ANalyzer) computer program is preprocessor and postprocessor facilitating design and analysis of composite turbofan and turboprop blades, and of composite wind-turbine blades. Combines theories of mechanics of composites and of laminates with data base of fiber and matrix properties. Designed to carry out linear analyses required for efficient mathematical modeling and analysis of bladelike structural components made of multilayered angle-plied fiber composites. Components made from isotropic or anisotropic homogeneous materials also modeled. Written in FORTRAN 77.

Aiello, R. A.↗

DOE OSTI2023

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automated, which would alleviate the need for expertise in software and hardware accessibility. Here, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems, in which (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow with the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

The dynamic fission instability and the origin of the Moon

A theory for the formation of the Moon which involves the dynamic fission of a rapidly rotating protoplanet, which might then result in the formation of the Earth and the Moon is discussed. The fission hypothesis was originally based on analytic, linearized models of the growth of asymmetry in homogenous bodies. The fully nonlinear evolution of the dynamic instability in inviscid, compressible bodies was calculated by numerical techniques. It was found that the dynamic instability degenerates into the ejection of a ring of matter with a substantial fraction of the mass, leaving behind a central body with most of the mass. The linearized analytical approach and the numerical approach were used to show that dynamic fission probably does not occur in rocky protoplanets. The numerical calculations are performed with a fully three dimensional hydrodynamical code, which allows the nonlinear, time evolution of the instability to be followed. Sequences of uniformly rotating equilibria were constructed and are used as the initial models for the fission calculations. An initially imposed asymmetry consisting of a 10% binary perturbation in the density was found to disappear on the rotational period time scale. No dynamic instability occurred. This result are verified by including the velocity dissipation terms in the linearized analysis of the stability of a Maclaurin spheroid: the dynamic instability disappears when the simulated viscous dissipation terms are included. It is concluded that any rocky body, even with considerable partial melt or a molten core, should be stable to dynamic fission; any rotational instability that occurs can only result in equatorial mass loss.

Boss, A. P.↗

NASA NTRS1994

On the Lighthill relationship and sound generation from isotropic turbulence

In 1952, Lighthill developed a theory for determining the sound generated by a turbulent motion of a fluid. With some statistical assumptions, Proudman applied this theory to estimate the acoustic power of isotropic turbulence. Recently, Lighthill established a simple relationship that relates the fourth-order retarded time and space covariance of his stress tensor to the corresponding second-order covariance and the turbulent flatness factor, without making statistical assumptions for a homogeneous turbulence. Lilley revisited Proudman's work and applied the Lighthill relationship to evaluate directly the radiated acoustic power from isotropic turbulence. After choosing the time separation dependence in the two-point velocity time and space covariance based on the insights gained from direct numerical simulations, Lilley concluded that the Proudman constant is determined by the turbulent flatness factor and the second-order spatial velocity covariance. In order to estimate the Proudman constant at high Reynolds numbers, we analyzed a unique data set of measurements in a large wind tunnel and atmospheric surface layer that covers a range of the Taylor microscale based on Reynolds numbers 2.0 x 10(exp 3) less than or equal to R(sub lambda) less than or equal to 12.7 x 10(exp 3). Our measurements demonstrate that the Lighthill relationship is a good approximation, providing additional support to Lilley's approach. The flatness factor is found between 2.7 - 3.3 and the second order spatial velocity covariance is obtained. Based on these experimental data, the Proudman constant is estimated to be 0.68 - 3.68.

Zhou, YE↗

NASA NTRS2002

Broadband Noise Predictions Based on a New Aeroacoustic Formulation

A new analytic result in acoustics called 'Formulation 1B,' proposed by Farassat, is used to compute the loading noise from an unsteady surface pressure distribution on a thin airfoil in the time domain. This formulation is a new solution of the Ffowcs Williams-Hawkings equation with the loading source term. The formulation contains a far-field surface integral that depends on the time derivative and the surface gradient of the pressure on the airfoil, as well as a contour integral on the boundary of the airfoil surface. As a first test case, the new formulation is used to compute the noise radiated from a flat plate, moving through a sinusoidal gust of constant frequency. The unsteady surface pressure for this test case is specified analytically from a result that is based on linear airfoil theory. This test case is used to examine the velocity scaling properties of Formulation 1B, and to demonstrate its equivalence to Formulation 1A, of Farassat. The new acoustic formulation, again with an analytic surface pressure, is then used to predict broadband noise radiated from an airfoil immersed in homogeneous turbulence. The results are compared with experimental data previously reported by Paterson and Amiet. Good agreement between predictions and measurements is obtained. The predicted results also agree very well with those of Paterson and Amiet, who used a frequency-domain approach. Finally, an alternative form of Formulation 1B is described for statistical analysis of broadband noise.

Casper, J.↗

NASA NTRS2002

A New Time Domain Formulation for Broadband Noise Predictions

A new analytic result in acoustics called "Formulation 1B," proposed by Farassat, is used to compute the loading noise from an unsteady surface pressure distribution on a thin airfoil in the time domain. This formulation is a new solution of the Ffowcs Williams-Hawkings equation with the loading source term. The formulation contains a far field surface integral that depends on the time derivative and the surface gradient of the pressure on the airfoil, as well as a contour integral on the boundary of the airfoil surface. As a first test case, the new formulation is used to compute the noise radiated from a flat plate, moving through a sinusoidal gust of constant frequency. The unsteady surface pressure for this test case is analytically specified from a result based on linear airfoil theory. This test case is used to examine the velocity scaling properties of Formulation 1B and to demonstrate its equivalence to Formulation 1A of Farassat. The new acoustic formulation, again with an analytic surface pressure, is then used to predict broadband noise radiated from an airfoil immersed in homogeneous, isotropic turbulence. The results are compared with experimental data previously reported by Paterson and Amiet. Good agreement between predictions and measurements is obtained. Finally, an alternative form of Formulation 1B is described for statistical analysis of broadband noise.

Casper, J.↗

NASA NTRS2002

A New Time Domain Formulation for Broadband Noise Predictions

A new analytic result in acoustics called "Formulation 1B," proposed by Farassat, is used to compute the loading noise from an unsteady surface pressure distribution on a thin airfoil in the time domain. This formulation is a new solution of the Ffowcs Williams-Hawkings equation with the loading source term. The formulation contains a far field surface integral that depends on the time derivative and the surface gradient of the pressure on the airfoil, as well as a contour integral on the boundary of the airfoil surface. As a first test case, the new formulation is used to compute the noise radiated from a flat plate, moving through a sinusoidal gust of constant frequency. The unsteady surface pressure for this test case is analytically specied from a result based on linear airfoil theory. This test case is used to examine the velocity scaling properties of Formulation 1B and to demonstrate its equivalence to Formulation 1A of Farassat. The new acoustic formulation, again with an analytic surface pressure, is then used to predict broadband noise radiated from an airfoil immersed in homogeneous, isotropic turbulence. The results are compared with experimental data previously reported by Paterson and Amiet. Good agreement between predictions and measurements is obtained. Finally, an alternative form of Formulation 1B is described for statistical analysis of broadband noise.

Casper, Jay H.↗

NASA NTRS2014

Statistical Mechanics of Turbulent Dynamos

Incompressible magnetohydrodynamic (MHD) turbulence and magnetic dynamos, which occur in magnetofluids with large fluid and magnetic Reynolds numbers, will be discussed. When Reynolds numbers are large and energy decays slowly, the distribution of energy with respect to length scale becomes quasi-stationary and MHD turbulence can be described statistically. In the limit of infinite Reynolds numbers, viscosity and resistivity become zero and if these values are used in the MHD equations ab initio, a model system called ideal MHD turbulence results. This model system is typically confined in simple geometries with some form of homogeneous boundary conditions, allowing for velocity and magnetic field to be represented by orthogonal function expansions. One advantage to this is that the coefficients of the expansions form a set of nonlinearly interacting variables whose behavior can be described by equilibrium statistical mechanics, i.e., by a canonical ensemble theory based on the global invariants (energy, cross helicity and magnetic helicity) of ideal MHD turbulence. Another advantage is that truncated expansions provide a finite dynamical system whose time evolution can be numerically simulated to test the predictions of the associated statistical mechanics. If ensemble predictions are the same as time averages, then the system is said to be ergodic; if not, the system is nonergodic. Although it had been implicitly assumed in the early days of ideal MHD statistical theory development that these finite dynamical systems were ergodic, numerical simulations provided sufficient evidence that they were, in fact, nonergodic. Specifically, while canonical ensemble theory predicted that expansion coefficients would be (i) zero-mean random variables with (ii) energy that decreased with length scale, it was found that although (ii) was correct, (i) was not and the expected ergodicity was broken. The exact cause of this broken ergodicity was explained, after much investigation, by greatly extending the statistical theory of ideal MHD turbulence. The mathematical details of broken ergodicity, in fact, give a quantitative explanation of how coherent structure, dynamic alignment and force-free states appear in turbulent magnetofluids. The relevance of these ideal results to real MHD turbulence occurs because broken ergodicity is most manifest in the ideal case at the largest length scales and it is in these largest scales that a real magnetofluid has the least dissipation, i.e., most closely approaches the behavior of an ideal magnetofluid. Furthermore, the effects grow stronger when cross and magnetic helicities grow large with respect to energy, and this is exactly what occurs with time in a real magnetofluid, where it is called selective decay. The relevance of these results found in ideal MHD turbulence theory to the real world is that they provide at least a qualitative explanation of why confined turbulent magnetofluids, such as the liquid iron that fills the Earth's outer core, produce stationary, large-scale magnetic fields, i.e., the geomagnetic field. These results should also apply to other planets as well as to plasma confinement devices on Earth and in space, and the effects should be manifest if Reynolds numbers are high enough and there is enough time for stationarity to occur, at least approximately. In the presentation, details will be given for both theoretical and numerical results, and references will be provided.

Shebalin, John V.↗