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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Central Density and Low-Mode Perturbation Control of Inertial Confinement Fusion Dynamic-Shell Targets

The dynamic-shell target is a new class of design for inertial confinement fusion (ICF). These targets address some of the target fabrication challenges prevalent in current ICF targets and take advantage of advances in manufacturing technologies. This study first examines how the dynamic-shell design can be used to control the density of the central region and therefore convergence ratio, thus expanding the design space for ICF. Additionally, the concern of low-mode perturbation growth is considered. A new class of high-performing beam configurations, based on icosahedral polyhedra and charged-particle simulations is proposed. These configurations achieve low levels of irradiation nonuniformity through selection of beam shapes that suppress the dominant symmetrical mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2015

Parachute Decelerator System Performance During the Low Density Supersonic Decelerator Program's First Supersonic Flight Dynamics Test

During the first Supersonic Flight Dynamics Test (SFDT-1) for NASA's Low Density Supersonic Decelerator (LDSD) Program, the Parachute Decelerator System (PDS) was successfully tested. The main parachute in the PDS was a 30.5-meter supersonic Disksail parachute. The term Disksail is derived from the canopy's constructional geometry, as it combined the aspects of a ringsail and a flat circular round (disk) canopy. The crown area of the canopy contained the disk feature, as a large flat circular disk that extended from the canopy's vent down to the upper gap. From this upper gap to the skirt-band the canopy was constructed with characteristics of sails seen in a ringsail. There was a second lower gap present in this sail region. The canopy maintained a nearly 10x forebody diameter trailing distance with 1.7 Do suspension line lengths. During the test, the parachute was deployed at the targeted Mach and dynamic pressure. Although the supersonic Disksail parachute experienced an anomaly during the inflation process, the system was tested successfully in the environment it was designed to operate within. The nature of the failure seen originated in the disk portion of the canopy. High-speed and high-resolution imagery of the anomaly was captured and has been used to aid in the forensics of the failure cause. In addition to the imagery, an inertial measurement unit (IMU) recorded test vehicle dynamics and loadcells captured the bridle termination forces. In reviewing the imagery and load data a number of hypothesizes have been generated in an attempt to explain the cause of the anomaly.

Gallon, John C.↗
DOE OSTI2021

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the first principle description of many-electron dynamics in chemical and materials systems. Practical rt-TDDFT calculations often avoid the direct simulation of the von Neumann equation, and solve instead a set of Schrödinger equations, of which the dynamics is equivalent to that of the von Neumann equation. However, the time step size employed by the Schrödinger dynamics is often much smaller. Here, in order to improve the time step size and the overall efficiency of the simulation, we generalize a recent work of the parallel transport (PT) dynamics for simulating pure states [An, Lin, Multiscale Model. Simul. 18, 612, 2020] to general quantum states. The PT dynamics provides the optimal gauge choice, and can employ a time step size comparable to that of the von Neumann dynamics. Going beyond the linear and near adiabatic regime in previous studies, we find that the error of the PT dynamics can be bounded by certain commutators between Hamiltonians, density matrices, and their derived quantities. Such a commutator structure is not present in the Schrödinger dynamics. We demonstrate that the parallel transport-implicit midpoint (PT-IM) method is a suitable method for simulating the PT dynamics, especially when the spectral radius of the Hamiltonian is large. The commutator structure of the error bound, and numerical results for model rt-TDDFT calculations in both linear and nonlinear regimes, confirm the advantage of the PT dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Hydrogen density mapping in biomolecular crystals through dynamic nuclear polarization

Many fundamental biological processes, including those in photosynthetic reaction centers and enzyme active sites, involve charge and energy transfer, bond cleavage, protonation and hydrogen bonding. Because H atoms play such central roles in these reactions, accurately determining their positions is essential. Yet, conventional X-ray crystallography primarily resolves the heavy atoms in biological structures and provides limited insight into hydrogen, even at atomic resolution. Neutron macromolecular crystallography (NMC) overcomes this limitation by offering exceptional sensitivity to hydrogen and deuterium. Here, we present a theoretical framework for the development of dynamic nuclear polarization NMC (DNP-NMC) techniques, which exploit the alignment of neutron and proton nuclear spins to enhance and tune the hydrogen signal contribution. The DNP-NMC approach advances the resolution of H atoms within biomolecular crystals, whether bound to protein residues or present in solvent. The method establishes key relationships for the coherent structure factor of polarized neutron scattering from hydrogenous matter. It theoretically achieves full accuracy in phase reconstruction and offers a path to improve neutron structure determination, achieving accuracies exceeding ≳80% by incorporating titration states. Using a variant of the hybrid input/output phase-retrieval algorithm, it allows recovery of the hydrogen density with ≳90% phase accuracy. In conclusion, we further discuss sources of experimental uncertainty for the upcoming DNP-enabled, quasi-Laue IMAGINE-X experiment at Oak Ridge National Laboratory's High Flux Isotope Reactor.

dynamic nuclear polarization↗
DOE OSTI2020

Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)

Here, we present a multiscale modeling study on the electro-reduction of benzaldehyde (BZY) on Au(111) under realistic electrochemical conditions. To model the electrochemical cell, we adopt a capacitor model in which complex solvents are confined between a Au cathode and a carbon anode. Classical molecular dynamics simulations reveal that electrode charge density and the presence of alcohol show strong effects on the density, adsorption geometry and dynamics of benzaldehyde on the Au electrode. Under charging conditions, the surface concentration of benzaldehyde on the Au electrode decreases, while the content of other species increases. Finally, we proposed a scheme that correlates the electric current running through the Au/solvent interface with the applied bias. This study provides a molecular level understanding of how solvent composition, in this case water/alcohol content, controls the activity of electrocatalytic hydrogenation

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

Structure, Bonding, and Vibrational Dynamics of a Triamine High Energy Density Material under Pressure

High energy density materials have complex intermolecular interactions which influence their stability and performance. We used a combination of synchrotron X-ray diffraction, synchrotron infrared spectroscopy, and Raman vibrational spectroscopy, supplemented by density functional theory calculations, to probe pressure-induced changes in structure and intermolecular interactions of 1H,4'H-[3,3'-bis(1,2,4-triazole)]-4',5,5'-triamine as a model high energy density material up to 40 GPa. We find that compression of the triamine is accompanied by increased intermolecular interactions that give rise to an interesting evolution of the structure and bonding with pressure. Analysis of the equation of state determined from the X-ray diffraction indicates a change in compression mechanism near 19 GPa consistent with changes in vibrational spectra that provide evidence for a structural rearrangement associated with changes in hydrogen bonding near that pressure. As a result, the overall compressional behavior calculated theoretically agrees with that observed experimentally though differences are found that indicate the need for improved treatment of the intermolecular interactions including hydrogen bonding under pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Dynamic Measurement of Temperature, Velocity, and Density in Hot Jets Using Rayleigh Scattering

A molecular Rayleigh scattering technique was utilized to measure time-resolved gas temperature, velocity, and density in unseeded gas flows at sampling rates up to 10 kHz. A high power continuous-wave (cw) laser beam was focused at a point in an air flow field and Rayleigh scattered light was collected and fiber-optically transmitted to a Fabry-Perot interferometer for spectral analysis. Photomultipler tubes operated in the photon counting mode allowed high frequency sampling of the total signal level and the circular interference pattern to provide time-resolved density, temperature, and velocity measurements. Mean and rms velocity and temperature, as well as power spectral density calculations, are presented for measurements in a hydrogen-combustor heated jet facility with a 50.8-mm diameter nozzle at the NASA Glenn Research Center (GRC). The Rayleigh measurements are compared with particle image velocimetry data and CFD predictions. This technique is aimed at aeronautics research related to identifying noise sources in free jets, as well as applications in supersonic and hypersonic flows where measurement of flow properties, including mass flux, is required in the presence of shocks and ionization occurrence.

Mielke, Amy F.↗
NASA NTRS2015

Summary of the First High-Altitude, Supersonic Flight Dynamics Test for the Low-Density Supersonic Decelerator Project

NASA's Low-Density Supersonic Decelerator Project is developing and testing the next generation of supersonic aerodynamic decelerators for planetary entry. A key element of that development is the testing of full-scale articles in conditions relevant to their intended use, primarily the tenuous Mars atmosphere. To achieve this testing, the LDSD project developed a test architecture similar to that used by the Viking Project in the early 1970's for the qualification of their supersonic parachute. A large, helium filled scientific balloon is used to hoist a 4.7 m blunt body test vehicle to an altitude of approximately 32 kilometers. The test vehicle is released from the balloon, spun up for gyroscopic stability, and accelerated to over four times the speed of sound and an altitude of 50 kilometers using a large solid rocket motor. Once at those conditions, the vehicle is despun and the test period begins. The first flight of this architecture occurred on June 28th of 2014. Though primarily a shake out flight of the new test system, the flight was also able to achieve an early test of two of the LDSD technologies, a large 6 m diameter Supersonic Inflatable Aerodynamic Decelerator (SIAD) and a large, 30.5 m nominal diameter supersonic parachute. This paper summarizes this first flight.

Clark, Ian G.↗
DOE OSTI2020

Variable-density effects in incompressible non-buoyant shear-driven turbulent mixing layers

The asymmetries that arise when a mixing layer involves two miscible fluids of differing densities are investigated using incompressible (low-speed) direct numerical simulations. The simulations are performed in the temporal configuration with very large domain sizes, to allow the mixing layers to reach prolonged states of fully turbulent self-similar growth. Imposing a mean density variation breaks the mean symmetry relative to the classical single-fluid temporal mixing layer problem. Unlike prior variable-density mixing layer simulations in which the streams are composed of the same fluids with dissimilar thermodynamic properties, the density variations are presently due to compositional differences between the fluid streams, leading to different mixing dynamics. Variable-density (non-Boussinesq) effects introduce strong asymmetries in the flow statistics that can be explained by the strongest turbulence increasingly migrating to the lighter fluid side as free-stream density difference increases. Interface thickness growth rates also reduce, with some thickness definitions particularly sensitive to the corresponding changes in alignment between density and streamwise velocity profiles. Additional asymmetries in the sense of statistical distributions of densities at a given position within the mixing layer reveal that fine scales of turbulence are preferentially sustained in lighter fluid, which also is where fastest mixing occurs. These effects influence statistics involving density fluctuations, which have important implications for mixing and more complicated phenomena that are sensitive to the mixing dynamics, such as combustion.

42 ENGINEERING↗