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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 235 records · Page 13

Infrared surface phonon nanospectroscopy of an interacting dielectric-particle–dielectric-substrate dimer using fast electrons

Refinements in energy monochromation and aberration correction in state-of-the-art scanning transmission electron microscopes has opened access to the far infrared regime for spectroscopic characterization at the nanoscale. At these low energies, the dielectric environment, such as a dielectric slab adjacent to the target specimen, may no longer play a passive role in the spectrum. Instead, the environment may itself host resonances that mix with those of the target and complicate interpretation of its spectral responses. This article explores a theoretical description of the coupling between the collective vibrational surface modes of a dielectric particle and dielectric slab of varying thickness for the purpose of elucidating the interacting phononic excitations in dielectric materials typical of inelastic electron scattering measurements in the infrared. Dynamical coordinates and a governing Hamiltonian are rigorously defined in the quasistatic limit to account for phonon mode mixing and forcing by an aloof electron probe, which travels along a grazing trajectory, parallel to the dielectric slab. As the spectral window of interrogation by fast electron probes has been extended down to thermal energies with unprecedented meV energy resolution, theoretical models like that presented herein are crucial for accurate interpretation of experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules

In this work we revisit the photodynamics of tetracyanoethylene-hexamethylbenzene (TCNE- HMB), the molecular complex studied by Hochstrasser et al. [J. Chem. Phys. 100, 4797–4810, 1994] that has long challenged the applicability of Marcus’s theory of elec- tron transfer for predicting photochemical reactions. Using a novel black-box electronic structure algorithm (time-dependent density functional theory with one double, TD- DFT-1D) to efficiently run molecular dynamics that can treat charge recombination, we run ab initio surface hopping molecular dynamics and confirm that, for a polar solvent, charge recombination rates can be incredibly fast (indeed faster than the sol- vent relaxation time); for non-polar solvents, the rate is much slower. We demonstrate that, although Marcus theory cannot be directly applied, these nonequilibrium (and sometimes incredibly fast) photoexcited dynamics can be effectively explained within a two-state model without any evidence of a transition through a conical intersection. Most importantly, for this paradigmatic model system, we are able to identify two nuclear coordinates of interest (rather than the single coordinate predicted by Marcus or a full set of internal quantum modes studied by Bixon and Jortner): the solvent relaxation in the first shell (that strongly modulates the energies of the charge trans- fer state and differentiates time scales for relaxation) and a nuclear displacement in the TCNE-HMB complex arising from a handful of vibrations that induces non-Born Oppenheimer motion and eventually facilitates an abrupt electronic transition to the ground state. Altogether, these findings suggest a tractable generalization of Marcus theory for future simulations of photochemistry with non-innocent solvent environ- ments in the spirit of a Hamiltonian suggested by Stuchebrukhov (J. Chem. Phys. 107, 3821, 1997).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bonding and reactivity of isostructural uranyl and neptunyl peroxide phases

Understanding the reactivity of actinide peroxides is critical for predicting the behavior of spent nuclear fuel in radiolytic environments. Herein, we report the synthesis and characterization of a lithium neptunyl(VI) hydroxo peroxo compound (LiNp), which is isostructural to the uranyl analogue (LiU). Single-crystal X-ray diffraction reveals that LiNp contains both [NpO 2 (O 2 ) 3 ] 4- and [NpO 2 (OH) 4 ] 2- units stabilized by Li + and hydrogen bonding and Raman spectroscopy shows systematic redshifts in neptunyl vibrational modes relative to uranyl. DFT calculations highlight the importance of secondary coordination in reproducing vibrational and structural features, but challenges remain with correctly modeling strong sigma donors. Solid-state EPR spectroscopy and DFT confirm superoxide stabilization within LiU and calculations suggest favorability of the analogous radical species in LiNp. Solution state EPR spectroscopy with the radical spin trap 5-tert-butoxycarbonyl-5-methyl-1-pyrroline N-oxide (BMPO) reveal evidence of superoxide in the LiU and LiNp phases and suggests stabilization of superoxide within actinyl triperoxide complexes, forming [AnO 2 (O 2 ) 2 (O) 2 • ] 3- .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Vibrational properties of CuInP 2 S 6 across the ferroelectric transition

In order to explore the properties of a two-sublattice ferroelectric, we measured the infrared and Raman scattering response of CuInP 2 S 6 across the ferroelectric and glassy transitions and compared our findings to a symmetry analysis, calculations of phase stability, and lattice dynamics. In addition to uncovering displacive character and a large hysteresis region surrounding the ferroelectric transition temperature T C , we identify the vibrational modes that stabilize the polar phase and confirm the presence of two ferroelectric variants with opposite polarizations. Below T C , a poorly understood relaxational or glassy transition at T g is characterized by local structure changes in the form of subtle peak shifting and activation of low frequency out-of-plane Cu- and In-containing modes. Here, the latter are due to changes in the Cu/In coordination environments and associated order-disorder processes. Moreover, T g takes place in two steps with another large hysteresis region and significant underlying scattering. Combined with imaging of the room temperature phase separation, this effort lays the groundwork for studying CuInP 2 S 6 under external stimuli and in the ultrathin limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A comparison of two types of structural optimization procedures for satisfying flutter requirements

A comparison is made of results obtained from mathematical programming and optimality criteria procedures for the minimum-mass design of typical aircraft wing structures to satisfy prescribed flutter requirements. The mathematical programming method is based on an interior penalty function approach. A rigorous optimality criterion and an intuitive optimality criterion based on uniform strain energy density are considered. An intuitive resizing procedure is used for both optimality criterion solutions. All results are calculated using the same computer program, changing only the optimization procedure. Both high- and low-aspect-ratio wings are examined. Finite elements are used for structural modeling, and the generalized coordinates for the flutter solution are based on the natural vibration modes of the structure.

Haftka, R. T.↗

Solution of the three-dimensional compressible, laminar, and turbulent boundary-layer equations with comparisons to experimental data

A technique for solving three-dimensional boundary-layer flows is presented. The governing equations are transformed to obtain a nondimensional form and a similarity-type transform is defined for the normal coordinate and velocity. The resulting equation is solved in an iterative mode using a finite difference technique suggested by Dwyer (1968). A simple mean field turbulence model is discussed and numerical data obtained in a test case are compared with experimental data.-

Harris, J. E.↗

Linear quadratic servo control of a reusable rocket engine

A design method for a servo compensator is developed in the frequency domain using singular values. The method is applied to a reusable rocket engine. An intelligent control system for reusable rocket engines was proposed which includes a diagnostic system, a control system, and an intelligent coordinator which determines engine control strategies based on the identified failure modes. The method provides a means of generating various linear multivariable controllers capable of meeting performance and robustness specifications and accommodating failure modes identified by the diagnostic system. Command following with set point control is necessary for engine operation. A Kalman filter reconstructs the state while loop transfer recovery recovers the required degree of robustness while maintaining satisfactory rejection of sensor noise from the command error. The approach is applied to the design of a controller for a rocket engine satisfying performance constraints in the frequency domain. Simulation results demonstrate the performance of the linear design on a nonlinear engine model over all power levels during mainstage operation.

Musgrave, Jeffrey L.↗

NAIRAS Ionizing Radiation Model: Extension from Atmosphere to Space

The Nowcast of Aerospace Ionizing RAdiation System (NAIRAS) model is a real-time, global, physics-based model originally developed to predict exposure from cosmic radiation to air travelers from both galactic and solar sources. A prototype operational NAIRAS model has provided tabular and graphical data products via its public web site for about ten years. A new version of the NAIRAS model has been developed that incorporates an extension of the model domain from the atmospheric ionizing radiation environment to the space radiation environment, with the addition of the trapped inner belt proton source and altitude-dependent and rigidity-dependent geomagnetic shielding of the galactic cosmic rays (GCR) and solar energetic particle (SEP) protons. New output products of differential and integral particle flux have been developed for the characterization of single-event effects (SEE), expanding the application of NAIRAS from human radiation exposure assessment to allowing end-users to quantify radiation environment risks to aviation and spacecraft microelectronic systems. The NAIRAS model has transitioned to prototype operations at the Community Coordinated Modeling Center (CCMC) where the model now operates in two modes: (1) real-time global predictions of the atmospheric radiation environment and (2) a run-on-request (RoR) service allowing the user to select a specific time period for the global dosimetric calculations, or to upload an aircraft, balloon, or spaceflight trajectory file to provide predictions of the dosimetric and particle flux quantities along the flight path. The new features of NAIRAS version 3.0 are described in this paper and example results of the new output products for low-Earth orbit (LEO), medium-Earth orbit (MEO), and free-space radiation environments are presented

Christopher J. Mertens↗

Tests of a simple data merging algorithm for the GONG project

The GONG (Global Oscillation Network Group) project proposes to reduce the impact of diurnal variations on helioseismic measurements by making long-term observations of solar images from six sites placed around the globe. The sun will be observed nearly constantly for three years, resulting in the acquisition of l+ terabyte of image data. To use the solar network to maximum advantage, the images from the sites must be combined into a single time series to determine mode frequencies, amplitudes, and line widths. Initial versions of combined, i.e., merged, time series were made using a simple weighted average of data from different sites taken simultaneously. In order to accurately assess the impact of the data merge on the helioseismic measurements, a set of artificial solar disk images was made using a standard solar model and containing a well known set of oscillation modes and frequencies. This undegraded data set and data products computed from it were used to judge the relative merits of various data merging schemes. The artificial solar disk images were subjected to various instrumental and atmospheric degradations, dependent on site and time, in order to create a set of images simulating those likely to be taken at the site. The degraded artificial solar disk images for the six observing sites were combined in various ways to form merged time series of images and mode coefficients. Various forms of a weighted average were used, including an equally-weighted average, an average with weights dependent upon air mass and averages with weights dependent on various quality assurance parameters. Both the undegraded solar disk image time series and several time series made up of various combinations of the degraded solar disk images from the six sites were subjected to standard helioseismic measurement processing. This processing consisted of coordinate remapping, detrending, spherical harmonic transformation, computation of power series for the oscillation mode coefficients, and mode frequency identification. Visual and statistical evaluation of the merged data sets themselves and differences between the merged and undegraded data set shows good agreement between the two data sets. Some slight differences in image scale and registration appear between the undegraded data set and the various merged data sets. In the set of power series made from the mode coefficients of the merged data sets, some power leakage is observed into the background and into slightly lower l-value modes, especially at higher l-value mode frequencies. The results of the comparison of time series and mode oscillation frequencies of the undegraded data with those of the data merged using weighted averages indicate that, at least for p-mode solar oscillations, a weighted average of either the detrended remapped images or the mode coefficients gives good determination of the mode frequencies and adequate-to-good determination of the amplitudes and widths of the mode frequency lines. This conclusion is most advantageous to the analysis of the massive amounts of data to be received by the GONG network.

Williams, W. E.↗

Evidence of Completion of Milestone 3: Experimental Testbed

Construction and deployment of the experimental testbed encountered scheduling delays, and completion was subsequently further delayed by curtailment of LANL operations due to the COVID-19 pandemic. Between March and October, LANL was in a state of “Limited Operations” such that only certain “mission-critical” work was performed with approximately 25% on-site staffing. In spite of this, much of the lab space preparation was executed and the five initial model house” units were constructed and installed during this period. Still, the pace of construction was impacted by difficulty in coordinating personnel and minimizing contact between workers. Currently, LANL is in the mode of “Normal Operations with Maximum Telework,” which continues to limit the availability of on-site personnel. Nevertheless, Milestone 3 is now complete. This document describes the experiment as it is deployed and provides status for each task for this milestone.

99 GENERAL AND MISCELLANEOUS↗

Radiated noise of ducted fans

The differences in the radiated acoustic fields of ducted and unducted propellers of the same thrust operating under similar conditions are investigated. An FEM model is created for the generation, propagation, and radiation of steady, rotor alone noise and exit guide vane interaction noise of a ducted fan. For a specified number of blades, angular mode harmonic, and rotor angular velocity, the acoustic field is described in a cylindrical coordinate system reduced to only the axial and radial directions. It is found that, contrary to the usual understanding of the Tyler and Sofrin (1962) result, supersonic tip speed rotor noise can be cut off if the tip Mach number is only slightly in excess of unity and if the number of blades is relatively small. If there are many blades, the fundamental angular mode number is large, and the Tyler and Sofrin result for thin annuli becomes more relevant. Shrouding of subsonic tip speed propellers is a very effective means of controlling rotor alone noise.

Eversman, Walter↗

Modal propagation angles in ducts with soft walls and their connection with suppressor performance

The angles of propagation of the wave fronts associated with duct modes are derived for a cylindrical duct with soft walls (acoustic suppressors) and a uniform steady flow. The angle of propagation with respect to the radial coordinate (angle of incidence on the wall) is shown to be a better correlating parameter for the optimum wall impedance of spinning modes than the previously used mode cutoff ratio. Both the angle of incidence upon the duct wall and the propagation angle with respect to the duct axis are required to describe the attenuation of a propagating mode. Using the modal propagation angles, a geometric acoustics approach to suppressor acoustic performance was developed. Results from this approximate method were compared to exact modal propagation calculations to check the accuracy of the approximate method. The results are favorable except in the immediate vicinity of the modal optimum impedance where the approximate method yields about one-half of the exact maximum attenuation.

Rice, E. J.↗

Modal propagation angles in ducts with soft walls and their connection with suppressor performance

The angles of propagation of the wave fronts associated with duct modes are derived for a cylindrical duct with soft walls (acoustic suppressors) and a uniform steady flow. The angle of propagation with respect to the radial coordinate (angle of incidence on the wall) is shown to be a better correlating parameter for the optimum wall impedance of spinning modes than the previously used mode cutoff ratio. Both the angle of incidence upon the duct wall and the propagation angle with respect to the duct axis are required to describe the attenuation of a propagating mode. Using the modal propagation angles, a geometric acoustics approach to suppressor acoustic performance was developed. Results from this approximate method were compared to exact modal propagation calculations to check the accuracy of the approximate method. The results are favorable except in the immediate vicinity of the modal optimum impedance where the approximate method yields about one-half of the exact maximum attenuation.

Rice, E. J.↗

Effect of Ni deposition on CrI 3 monolayer: First-principles study

In our recent experimental work, we demonstrated that Ni thin film deposition can be used to tune the surface magnetic states in bulk CrI 3 . Here, we present the results of a computational study of Ni deposition on a CrI 3 monolayer. In particular, we compare structural, electronic, and magnetic properties of three different systems: a pristine CrI 3 monolayer, a CrI 3 monolayer with partial Ni coverage, and a CrI 3 monolayer with full Ni coverage. The corresponding cells used in our calculations are Cr 2 I 6 , Cr 2 I 6 Ni 1 , and Cr 2 I 6 Ni 3 . In Cr 2 I 6 Ni 1 , the Ni atom is positioned over the hollow site, which corresponds to the lowest energy configuration. In Cr 2 I 6 Ni 3 , the three Ni atoms are positioned over the single hollow site, and over the two Cr sites. Our calculations indicate that the partial coverage of CrI 3 monolayer with Ni retains the semiconducting nature of the parent compound, but results in a strong reduction of the energy band gap. At the same time, the full coverage of CrI 3 monolayer with Ni results in a metallic transition, with a highly spin-polarized (possibly half-metallic) electronic structure. The magnetic alignment of the CrI 3 monolayer with the deposited Ni is ferrimagnetic, due to the anti-aligned magnetic moments of Cr and Ni atoms. While the partial coverage of the CrI 3 monolayer with Ni has a moderate impact on the lattice parameter of the parent compound, full coverage by Ni results in a significant increase of the lattice constant. For both partial and full coverages, the lowest energy configuration corresponds to the Ni atoms being approximately aligned with the out-of-plane coordinate of the surface iodine layer. In addition, in the full coverage mode, the Cr layer exhibits a significant shift away from the Ni atoms, effectively “detaching” the Ni / I atomic layer from the rest of the cell.

2D magnetism↗

Virtual Agents-Based Attack-Resilient Distributed Control for Islanded AC Microgrid

Due to its dependence on a communication network, distributed secondary control of microgrids is susceptible to denial-of-service (DoS) attacks in channel shutdown mode, which may negatively impact the network connectivity and thus deteriorate the coordination and power sharing among distributed generators (DGs). Honeypot is a common method for cyber deception by introducing fake targets. However, in the context of microgrid, the misleading information spread by honeypots will also impact the system performance. This paper proposes an attack-resilient distributed control for AC microgrids utilizing virtual agents (VAs) to counteract both DoS edge and node attacks. The VAs are designed to not impact the system’s steady state during normal operation but to share information among neighboring real agents and serve as dummy targets for DoS attacks. The control with VAs is implemented by a primal-dual gradient based distributed algorithm to efficiently obtain a practical solution for voltage/frequency regulation and power sharing. The simulation results on a 4-DG test system and a modified IEEE 34-bus system show that 1) VAs do not impact the normal functionality of the test system, and 2) deploying VAs can enhance the resilience of the microgrid control against DoS edge and node attacks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Strongly turbulent stabilization of electron beam-plasma interactions

The stabilization of electron beam interactions due to strongly turbulent nonlinearities is studied analytically and numerically for a wide range of plasma parameters. A fluid mode coupling code is described in which the effects of electron and ion Landau damping and linear growth due to the energetic electron beam are included in a phenomenological manner. Stabilization of the instability is found to occur when the amplitudes of the unstable modes exceed the threshold of the oscillating two-stream instability. The coordinate space structure of the turbulent spectrum which results clearly shows that soliton-like structures are formed by this process. Phenomenological models of both the initial stabilization and the asymptotic states are developed. Scaling laws between the beam-plasma growth rate and the fluctuations in the fields and plasma density are found in both cases, and shown to be in good agreement with the results of the simulation.

Freund, H. P.↗

Modal techniques for analyzing airplane dynamics

A series of techniques are presented for analyzing airplane control and output characteristics. State-space matrix equations describing the linear perturbation dynamics are transformed from physical coordinates into scaled, modal coordinates. Techniques for analyzing the impacts of system inputs on the fundamental modes of motion and the appearance of these modes in the system outputs are explained. Scaled modal matrices are used to compute steady-state control inputs which optimize the steady-state response of selected system outputs. Graphics which promote quick understanding of the analysis are presented to display the resulting vectors and matrices. The defined analysis techniques are applied to an example airplane model, illustrating the insight which can be acquired using the described modal techniques.

Arbuckle, P. Douglas↗

Wave-interactions in supersonic and hypersonic flows

Work completed under the current grant comprises the start of a theoretical and computational attack on the subharmonic route to secondary instabilities in compressible flows. The total flow field in this problem is made up of the following components: (1) a steady streamwise mean boundary layer flow which depends only on the normal space component y; (2) a two-dimensional time dependent T-S wave which moves with wavespeed c and has no spanwise dependence; and (3) a fully three-dimensional, time dependent T-S wave whose streamwise wavenumber is half of the streamwise wavenumber associated with the two-dimensional T-S wave in b. If a frame of reference is adopted which moves with the wavespeed c of the 2-D T-S wave, the time dependence of this portion of the flow can be eliminated. The effective steady mean flow in this problem is now the sum of the original parallel steady mean flow and the initial 2-D T-S instability. Dependence on the streamwise coordinate x in this mean flow can be extracted by assuming normal mode expansions involving complex exponentials and the streamwise wavenumber a. However, it is important to note that, because this is a wave-wave interaction problem, unlike the usual linear instability case, both the complex exponential, and its complex conjugate, must be retained in describing the 2-D T-S wave. The role of the perturbation to the steady mean flow is now played by the 3-D time dependent T-S wave. In treating this wave, normal modes in the streamwise and spanwise directions and time may be used. Consistent with the subharmonic nature of this transition route, the streamwise wavenumber is a/2, and complex conjugates of the complex exponential must be employed. This is not the case with the modes giving z and t dependence with wavespeed o and spanwise wavenumber B as the effective mean flow quantities are independent of z and their time dependence is accounted for by the moving frame of reference. Consequently, the wave-wave interaction which will produce mean flow modification occurs only through the streamwise exponentials.

Lakin, William D.↗