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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

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

Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering

Proton-transfer processes build the foundation of many chemical processes. In Excited State Intramolecular Proton Transfer (ESIPT) processes the proton transfer process is impulsively started through light. Here, in this study, we explore the changes in coupled atomic and electronic motions during and following ESIPT through computational time-resolved Resonant Inelastic X-ray Scattering (trRIXS). Excited-state Ab Initio Molecular Dynamics (AIMD) simulations combined with Time-Dependent Density Functional Theory (TDDFT) calculations were performed for 10-hydroxybenzo[h]quinoline to obtain trRIXS signatures. RIXS at both the nitrogen and oxygen K-edges were computed to resolve the dynamics electronic structure from both the proton donor and acceptor perspective. The results show how RIXS can reveal the local electronic structure, the coupling between different electronic states and how electronic structure and coupling change during the proton transfer process. Additionally, we observe a strong correlation between spectral changes and structural changes during ESIPT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Optical Studies of model binary miscibility gap system

In order to develop a better understanding of separation processes in binary miscibility gap metal alloys, model transparent fluid systems were studied. The system selected was diethylene glycol-ethyl salicylate which has convenient working temperatures (288 to 350 K), low toxicity, and is relatively easy to purify. The system is well characterized with respect to its phase diagram, density, surface and interfacial tensions, viscosity and other pertinent physical properties. Studies of migration of the dispersed phase in a thermal gradient were performed using conventional photomicroscopy. Velocities of the droplets of the dispersed phase were measured and compared to calculated rates which included both Stokes and thermal components. A holographic microscopy system was used to study growth, coalescence, and particle motions. Sequential holograms allowed determination of particle size distribution changes with respect to time and temperature. Holographic microscopy is capable of recording particle densities up to 10 to the 7th power particles/cu cm and is able to resolve particles of the order of 2 to 3 microns in diameter throughout the entire volume of the test cell. The reconstructed hologram produces a wavefront that is identical to the original wavefront as it existed when the hologram was made. The reconstructed wavefront is analyzed using a variety of conventional optical methods.

Lacy, L. L.↗
NASA NTRS1984

Magnetospheric pulsations observed by ISEE 1 and 2 satellites

The ISEE 1 and 2 spacecraft studied whether observed amplitude variations in hydromagnetic waves were due to the motion of the spacecraft through a time stationary structure or were due to temporal changes. The data provide evidence for spatially limited standing hydromagnetic wave resonant regions. The standing wave harmonic and Poynting vector were deduced from the simultaneous observations of the wave magnetic and electric field.

Singer, H. J.↗
NASA NTRS1997

Ignition, Transition, Flame Spread in Multidimensional Configurations in Microgravity

Ignition of solid fuels by external thermal radiation and subsequent transition to flame spread are processes that not only are of considerable scientific interest but which also have fire safety applications. A material which undergoes a momentary ignition might be tolerable but a material which permits a transition to subsequent flame spread would significantly increase the fire hazard in a spacecraft. Therefore, the limiting condition under which flame cannot spread should be calculated from a model of the transition from ignition instead of by the traditional approach based on limits to a steady flame spread model. However, although the fundamental processes involved in ignition have been suggested there have been no definitive experimental or modeling studies due to the flow motion generated by buoyancy near the heated sample surface. In this study, microgravity experiments which required longer test times such as in air and surface smoldering experiment were conducted in the space shuttle STS-75 flight; shorter experimental tests such as in 35% and 50% oxygen were conducted in the droptower in the Japan Microgravity Center, JAMIC. Their experimental data along with theoretically calculated results from solving numerically the time-dependent Navier-Stokes equations are summarized in this paper.

Kashiwagi, Takashi↗
NASA NTRS1996

A Flexible Alignment Fixture for the Fabrication of Replication Mandrels

NASA uses precision diamond turning technology to fabricate replication mandrels for its X-ray Calibration Facility (XRCF) optics. The XRCF optics are tubular, and the internal surface contains a parabolic profile over the first section and a hyperbolic profile over the last. The optic is fabricated by depositing layers of gold and nickel on to the replication mandrel and then separating it from the mandrel. Since the mandrel serves as a replication form, it must contain the inverse image of the surface. The difficulty in aligning the mandrel comes from the fabrication steps which it undergoes. The mandrel is rough machined and heat treated prior to diamond turning. After diamond turning, silicon rubber separators which are undercut in radius by 3 mm (0.12 in.) are inserted between the two end caps of the mandrel to allow the plating to wrap around the ends (to prevent flaking). The mandrel is then plated with a nickel-phosphor alloy using an electroless nickel process. At this point, the separators are removed and the mandrel is reassembled for the final cut on the DTM. The mandrel is measured for profile and finish, and polished to achieve an acceptable surface finish. Wrapping the plating around the edges helps to prevent flaking, but it also destroys the alignment surfaces between the parts of the mandrel that insure that the axes of the parts are coincident. Several mandrels have been realigned by trial-and-error methods, consuming significant amounts of setup time. When the mandrel studied in this paper was reassembled, multiple efforts resulted in a minimum radial error motion of 100 microns. Since 50 microns of nickel plating was to be removed, and a minimum plating thickness of 25 microns was to remain on the part, the radial error motion had to be reduced to less than 25 microns. The mandrel was therefore not usable in its current state.

Cuttino, James F.↗
NASA NTRS2002

Orbital Propagation of Momentum Exchange Tether Systems

An advanced concept in in-space transportation currently being studied is the Momentum-Exchange/Electrodynamic Reboost Tether System (MXER). The system acts as a large momentum wheel, imparting a Av to a payload in low earth orbit (LEO) at the expense of its own orbital energy. After throwing a payload, the system reboosts itself using an electrodynamic tether to push against Earth's magnetic field and brings itself back up to an operational orbit to prepare for the next payload. The ability to reboost itself allows for continued reuse of the system without the expenditure of propellants. Considering the cost of lifting propellant from the ,ground to LEO to do the same Av boost at $10000 per pound, the system cuts the launch cost of the payload dramatically, and subsequently, the MXER system pays for itself after a small number of missions.1 One of the technical hurdles to be overcome with the MXER concept is the rendezvous maneuver. The rendezvous window for the capture of the payload is on the order of a few seconds, as opposed to traditional docking maneuvers, which can take as long ets necessary to complete a precise docking. The payload, therefore, must be able to match its orbit to meet up with the capture device on the end of the tether at a specific time and location in the future. In order to be able to determine that location, the MXER system must be numerically propagated forward in time to predict where the capture device will be at that instant. It should be kept in mind that the propagation computation must be done faster than real-time. This study focuses on the efforts to find and/or build the tools necessary to numerically propagate the motion of the MXER system as accurately as possible.

John Westerhoff↗
DOE OSTI2023

Computer-controlled finishing via dynamically constraint position-velocity-time scheduler

In a Computer Numerical Controlled (CNC) finishing process, the target material removal from an optical surface is guided by the convolution between the influence function of a machine tool and its dwell time at certain points over the surface. To reduce dynamics stressing and increase machining efficiency, the dwell time must be converted to varying velocities, which are the actual inputs to the machine tool controller. Conventionally, the conversion assumed constant acceleration and relied on linear motion interpolation, which caused discontinuities in velocities. This unsmooth motion affects the material removal distribution, and, thus, the accuracy of the finished surface shape. Many modern CNC machines support the smoother, cubic-polynomial interpolated Position-Velocity-Time (PVT) motion mode; however, the conventional scheduler may fail to provide suitable velocities for the PVT. Here in this study answers this challenge by proposing a novel PVT-based velocity scheduler that achieves smooth motion while considering CNC dynamic limits. Firstly, the principle of the PVT is explained, and the PVT-based velocity scheduler is formulated. Secondly, a quadratic programming is used to optimize the velocities by imposing the CNC dynamic constraints and the C 1 continuities (zeroth and first derivatives are continuous) simultaneously. Thirdly, the smoothness and accuracy of the scheduled velocities are studied on different kinds of tool paths via simulation. Finally, a sub-0.3 nm level surface finishing experiment using ion beam figuring is demonstrated to verify the feasibility of the proposed method. The PVT-based scheduler and simulator code is open-sourced.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Don't cross the streams: caustics from fuzzy dark matter

Here we study how tidal streams from globular clusters may be used to constrain the mass of ultra-light dark matter particles, called `fuzzy' dark matter (FDM). A general feature of FDM models is the presence of ubiquitous density fluctuations in bound, virialized dark matter structures, on the scale of the de Broglie wavelength, arising from wave interference in the evolving dark matter distribution. These time-varying fluctuations can disturb the motions of stars, leading to potentially observable signatures in cold thin tidal streams in our own Galaxy. The study of this effect has been hindered by the difficulty in simulating the FDM wavefunction in Milky Way-sized systems. We present a simple method to evolve realistic wavefunctions in nearly static potentials, that should provide an accurate estimate of this granulation effect. We quantify the impact of FDM perturbations on tidal streams, and show that initially, while stream perturbations are small in amplitude, their power spectra exhibit a sharp cutoff corresponding to the de Broglie wavelength of the FDM potential fluctuations. Eventually, when stream perturbations become nonlinear, fold caustics generically arise that lead to density fluctuations with universal behavior. This erases the signature of the de Broglie wavelength in the stream density power spectrum, but we show that it will still be possible to determine the FDM mass in this regime, by considering the fluctuations in quantities like angular momenta or actions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Interplays of electron and nuclear motions along CO dissociation trajectory in myoglobin revealed by ultrafast X-rays and quantum dynamics calculations

Significance In this multidisciplinary study, we investigated local and global structural responses upon carbon monoxide (CO) dissociation from the heme iron(II) in myoglobin in solution using ultrafast X-ray absorption and scattering. CO dissociation was optically triggered and pulsed X-rays probed structural and electronic changes as a function of time, revealing an iron(II) spin state transition and nuclear motions propagating from the active site throughout the entire protein. Quantum mechanical computational results were used to assign the iron K-edge absorption features, and to map out electronic and nuclear trajectories during Fe–CO bond elongation and heme macrocycle doming. The study has important implications for heme–protein function and the interaction of small molecule substrates with the metal active centers in enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Multi-scale time-resolved electron diffraction: A case study in moiré materials

Ultrafast-optical-pump — structural-probe measurements, including ultrafast electron and x-ray scattering, provide direct experimental access to the fundamental timescales of atomic motion, and are thus foundational techniques for studying matter out of equilibrium. High-performance detectors are needed in scattering experiments to obtain maximum scientific value from every probe particle. Here we deploy a hybrid pixel array direct electron detector to perform ultrafast electron diffraction experiments on a WSe 2 /MoSe 2 2D heterobilayer, resolving the weak features of diffuse scattering and moiré superlattice structure without saturating the zero order peak. Enabled by the detector’s high frame rate, we show that a chopping technique provides diffraction difference images with signal-to-noise at the shot noise limit. Finally, we demonstrate that a fast detector frame rate coupled with a high repetition rate probe can provide continuous time resolution from femtoseconds to seconds, enabling us to perform a scanning ultrafast electron diffraction experiment that maps thermal transport in WSe 2 /MoSe 2 and resolves distinct diffusion mechanisms in space and time.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrafast coherent motion and helix rearrangement of homodimeric hemoglobin visualized with femtosecond X-ray solution scattering

Ultrafast motion of molecules, particularly the coherent motion, has been intensively investigated as a key factor guiding the reaction pathways. Recently, X-ray free-electron lasers (XFELs) have been utilized to elucidate the ultrafast motion of molecules. However, the studies on proteins using XFELs have been typically limited to the crystalline phase, and proteins in solution have rarely been investigated. Here we applied femtosecond time-resolved X-ray solution scattering (fs-TRXSS) and a structure refinement method to visualize the ultrafast motion of a protein. We succeeded in revealing detailed ultrafast structural changes of homodimeric hemoglobin involving the coherent motion. In addition to the motion of the protein itself, the time-dependent change of electron density of the hydration shell was tracked. Besides, the analysis on the fs-TRXSS data of myoglobin allows for observing the effect of the oligomeric state on the ultrafast coherent motion.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Evaluation of the relationship between motion sickness symptomatology and blood pressure, heart rate, and body temperature

This study investigated the relationship between the development of symptoms of motion sickness and changes in blood pressure, heart rate, and body temperature. Twelve subjects were each evaluated four times using the vestibular-visual interaction test (Graybiel and Lackner, 1980). The results were analyzed both within and across individual subjects. Neither a systematic group nor consistent individual relationship was found between the physiological parameters and the appearance of symptoms of motion sickness. These findings suggest that biofeedback control of the physiological variables studied is not likely to prevent the expression of motion sickness symptomatology.

Graybiel, A.↗
NASA NTRS1987

Transonic aeroelasticity of wings with active control surfaces

Transonic aeroelasticity of wings with active control surfaces is studied by using the unsteady-small disturbance transonic aerodynamic equations coupled with modal structural equations of motion. The aerodynamic and structural equations of motion are simultaneously integrated by a time-accurate numerical scheme. A procedure of synthesizing active controls with unsteady transonics is presented. Flutter suppression in the transonic regime using active controls is demonstrated for a rectangular wing. Characteristics of a selected control law in the transonic regime are studied. The results from this study are useful in the design of active control systems in the transonic regime.

Guruswamy, Guru P.↗
DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗
NASA NTRS1980

An investigation of the cratering-induced motions occurring during the formation of bowl-shaped craters

The effects of the dynamic processes which occur during crater formation were examined using small hemispherical high-explosive charges detonated in a tank which had one wall constructed of a thick piece of clear plexiglas. Crater formation and the motions of numerous tracer particles installed in the cratering medium at the medium-wall interface were viewed through the wall of this quarter-space tank and recorded with high-speed cameras. Subsequent study and analysis of particle motions and events recorded on the film provide data needed to develop a time-sequence description of the formation of a bowl-shaped crater. Tables show the dimensions of craters produced in a quarter-space tank compared with dimensions of craters produced in normal half-space tanks. Crater growth rate summaries are also tabulated.

Piekutowski, A. J.↗
NASA NTRS1994

A fundamental aeroservoelastic study combining unsteady CFD with adaptive control

This paper describes a two-dimensional aeroservoelastic study in the time domain. The model, which is based on exact inviscid aerodynamics, correctly represents the large amplitude motions and the associated strong shock dynamics in the transonic regime. The aeroservoelastic system consists of a two degree-of-freedom airfoil with a trailing edge control surface. Using first-order actuator dynamics, a digital adaptive controller is applied to provide active flutter suppression. Comparisons between time-responses of the open-loop and closed loop systems show the ability of the trailing edge control surface to suppress non-linear transonic aeroelastic phenomena. A relation between actuator dynamics, sampling time-step and limits on the flap deflection angle to guarantee the effectiveness of the adaptive controller was demonstrated by the results generated.

Friedmann, P.↗
NASA NTRS2017

Unexpected Climatological Behavior of MLT Gravity Wave Momentum Flux in the Lee of the Southern Andes Hot Spot

The Southern Argentina Agile MEteor Radar (SAAMER), located at Tierra del Fuego (53.7degS, 67.7degW), has been providing near-continuous high-resolution measurements of winds and high-frequency gravity wave (GW) momentum fluxes of the mesopause region since May 2008. As SAAMER is located in the lee of the largest seasonal GW hot spot on Earth, this is a key location to study GWs and their interaction with large-scale motions. GW momentum flux climatologies are shown for the first time for this location and discussed in light of these unique dynamics. Particularly, the large eastward GW momentum fluxes during local winter are surprising, as these observations cannot be explained by the direct upward propagation of expected large-amplitude mountain waves (MWs) through the eastward stratospheric jet. Instead, these results are interpreted as secondary GWs propagating away from stratospheric sources over the Andes accompanying MW breaking over the Southern Andes.

Southern Argentina Agile MEteor Radar↗