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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 NTRS2000

Experimental and Ab Initio Studies of the HDO Absorption Spectrum in the 13165-13500 1/cm Spectral Region

The HDO absorption spectrum has been recorded in the 13165 - 13500 cm(exp-1) spectral region by Intracavity Laser Absorption Spectroscopy. The spectrum (615 lines), dominated by the 2n2 + 3n3 and n1+3n3 bands was assigned and modeled leading to the derivation of 196 accurate energy levels of the (103) and (023) vibrational states. Finally, 150 of these levels have been reproduced by an effective Hamiltonian involving two vibrational dark states interacting with the (023) and ( 103) bright states. The rms deviation achieved by variation of 28 parameters is 0.05-1 cm, compared to an averaged experimental uncertainty of 0.007-1 cm, indicating the limit of validity of the effective Hamiltonian approach for HDO at high vibrational excitation. The predictions of previous ab initio calculations of the HDO spectrum were extensively used in the assignment process. The particular spectral region under consideration has been used to test and discuss the improvements of new ab initio calculations recently performed on the basis of the same potential energy surface but with an improved dipole moment surface. The improvements concern both the energy levels and the line intensities. In particular, the strong hybrid character of the n1+3n3 band is very well accounted for by the the new ab initio calculations.

Schwenke, David↗
DOE OSTI2022

Saturn's Weather‐Driven Aurorae Modulate Oscillations in the Magnetic Field and Radio Emissions

Abstract The Cassini spacecraft revealed that Saturn's magnetic field displayed oscillations at a period originally thought to match the planetary rotation rate but later found not to. One of many proposed theories predicts that a polar twin‐cell neutral weather system drives this variation, producing observable differences in flows within Saturn's ionosphere. Here, using spectral observations of auroral emission lines taken by the Keck Observatory's Near Infrared Echelle Spectrograph (Keck‐NIRSPEC) in 2017, we derive ion line‐of‐sight velocity maps after grouping spectra into rotational quadrants matching phases of the planetary magnetic field. We measure 0.5 km s −1 wind systems in the ionosphere consistent with predicted neutral twin‐vortex flow patterns. These findings demonstrate that neutral winds in Saturn's polar regions cause the rotational period, as determined via the magnetic field, to exhibit differences and time variabilities relative to the planet's true period of rotation in a process never before seen within planetary atmospheres.

Chowdhury, M. N.↗
NASA NTRS2001

Design and Calibration of Autonomous Coherent Doppler Lidar for Space Missions

Developed a new algorithm for the simulation of three dimensional homogeneous turbulent velocity fields. For typical atmospheric conditions it is impossible to produce a simulated velocity field that simultaneously satisfy a given spatial correlation and the corresponding spatial spectrum because of spectral aliasing. The new algorithms produce a turbulent velocity field which has accurate spatial correlations which is required for performance predictions from space-based systems. Developed a new algorithm for extracting the spatial statistics of the atmospheric velocity field using coherent Doppler lidar. The performance of the algorithm was compared with past methods and the new algorithm produces useful results for space-based data, which was not possible before. Developed new methods for verification of the errors in ground-based and space-based Doppler lidar wind measurements. These new methods do not require independent in situ data. This is an important issue for the verification of space-based Doppler lidar measurements of the global wind field. The performance of the new algorithm was compared with past results for both space-based and ground-based operation. The new algorithm has the best performance and is the only algorithm that performed satisfactory for spacebased operation. The performance of coherent Doppler lidar for a space missions with various scanning geometries was determined using computer simulation which contained the effects of random instrumental velocity errors, wind shear, wind variability along the range-gate and from shot-to-shot, and random variations in atmospheric aerosol backscatter over the measurement volume. The bias in the velocity estimates was small and the accuracy in the is typically less than 0.5 m/s for high signal conditions. For a large number of shot per velocity estimate, the threshold signal level for acceptable estimates is proportional to the number of shots to the minus one half power. This agrees with previous results determined for ground-based measurements. The use of multi-element optical detectors for autonomous operation of coherent Doppler lidar was shown to be a very promising technique. Optimal detector geometries were determined by computer simulation of performance: for ground-based testing with a fixed calibration target and for space-based operation using the random surface returns. The effects of refractive turbulence on ground-based calibration of coherent Doppler lidar was determined by computer simulations and compared with theoretical predictions. New techniques were required to correctly predict performance for the focused beam geometry commonly used for verification of space-based operation. An improved velocity estimator was evaluated for space-based applications were signal shot measurements are used to produce vector wind measurements. This permits more accurate measurements when the signal level is not known a priori or not available from multiple shot measurements. The average Doppler lidar signal spectrum including the effects of velocity turbulence was derived and calculated. This permits new estimation algorithms for turbulence based on spectral estimates. In situ atmospheric measurements were conducted and analyzed using an instrumented kite-platform. This work helps provide the required in situ data for verification of Doppler lidar velocity statistics.

Frehlich, Rod G.↗
NASA NTRS2010

NASA's Advancements in Space-Based Spectrometry Lead to Improvements in Weather Prediction and Understanding of Climate Processes

AIRS (Atmospheric Infra-Red Sounder), was launched, in conjunction with AMSU-A (Advanced Microwave Sounding Unit-A) on the NASA polar orbiting research satellite EOS (Earth Observing System) Aqua satellite in May 2002 as a next generation atmospheric sounding system. Atmospheric sounders provide information primarily about the vertical distribution of atmospheric temperature and water vapor distribution. This is achieved by measuring outgoing radiation in discrete channels (spectral intervals) which are sensitive primarily to variations of these geophysical parameters. The primary objectives of AIRS/AMSU were to utilize such information in order to improve the skill of numerical weather prediction as well as to measure climate variability and trends. AIRS is a multi-detector array grating spectrometer with 2378 channels covering the spectral range 650/cm (15 microns) to 2660/cm (3.6 microns) with a resolving power (i/a i) of roughly 1200 where a i is the spectral channel bandpass. Atmospheric temperature profile can be determined from channel observations taken within the 15 micron (the long-wave CO2 absorption band) and within the 4.2 micron (the short-wave CO2 absorption band). Radiances in these (and all other) spectral intervals in the infrared are also sensitive to the presence of clouds in the instrument?s field of view (FOV), which are present about 95% of the time. AIRS was designed so as to allow for the ability to produce accurate Quality Controlled atmospheric soundings under most cloud conditions. This was achieved by having 1) extremely low channel noise values in the shortwave portion of the spectrum and 2) a very flat spatial response function within a channel?s FOV. IASI, the high spectral resolution IR interferometer flying on the European METOP satellite, does not contain either of these important characteristics. The AIRS instrument was also designed to be extremely stabile with regard to its spectral radiometric characteristics, which is critical with regard to the ability to measure accurate long term trends.

Susskind, Joel↗
DOE OSTI2025

Classification of fragile topology enabled by matrix homotopy

Flat bands in twisted materials have attracted considerable attention due to the emergence of correlated phases that can be associated with the non-Wannier-representable nature of its single-particle states. Specifically, these bands can exhibit a class of topology that can be nullified by the addition of trivial bands, termed fragile topology, which has required an expansion of prior classification schemes. However, existing approaches for predicting fragile topology rely on momentum-space methods, e.g., Wilson loops, presenting a fundamental challenge for using fragile topology as a predictor of correlated phases in aperiodic systems, such as incommensurate twist angles in moiré materials. Here, we develop a ℤ 2 energy-resolved topological marker for classifying fragile phases using a system’s position-space description, enabling the direct classification of finite, disordered, and aperiodic materials. By translating the physical symmetries protecting the system’s fragile topological phase into matrix symmetries of the system’s Hamiltonian and position operators, we use matrix homotopy to construct our topological marker while simultaneously yielding a quantitative measure of topological robustness. We demonstrate our framework’s effectiveness in both a low-energy tight-binding model and a continuum photonic crystal model of 𝐶 2 ⁢𝒯-symmetric systems, and find that fragile topology can both persist under strong disorder and even exhibit disorder-induced reentrant phase transitions. Our photonic crystal results also demonstrate the robustness of fragile topology, and the applicability of our approach, to heterostructures lacking a bulk spectral gap. Overall, our framework serves as an efficient tool for elucidating fragile topology, offering guidance for the prediction and discovery of correlated phases in both crystalline and aperiodic materials.

Lee, Ki Young [Sandia National Laboratories (SNL-N↗
NASA NTRS1999

Quantitative EEG Monitoring of Vigilance: Effects of Sleep Deprivation, Circadian Phase and Sympathetic Activation

Shuttle astronauts typically sleep only 6 to 6.5 hours per day while in orbit. This sleep loss is related to recurrent sleep cycle shifting--due to mission-dependent orbital mechanics and mission duration requirements-- and associated circadian displacement of sleep, the operational demands of space flight, noise and space motion sickness. Such sleep schedules are known to produce poor subjective sleep quality, daytime sleepiness, reduced attention, negative mood, slower reaction times, and impaired daytime alertness. Countermeasures to allow crew members to obtain an adequate amount of sleep and maintain adequate levels of neurobehavioral performance are being developed and investigated. However, it is necessary to develop methods that allow effective and attainable in-flight monitoring of vigilance to evaluate the effectiveness of these countermeasures and to detect and predict online critical decrements in alertness/performance. There is growing evidence to indicate that sleep loss and associated decrements in neurobehavioral function are reflected in the spectral composition of the electroencephalogram (EEG) during wakefulness as well as in the incidence of slow eye movements recorded by the electro-oculogram (EOG). Further-more, our preliminary data indicated that these changes in the EEG during wakefulness are more pronounced when subjects are in a supine posture, which mimics some of the physiologic effects of microgravity. Therefore, we evaluate the following hypotheses: (1) that during a 40-hour period of wakefulness (i.e., one night of total sleep deprivation) neurobehavioral function deteriorates, the incidence of slow eye-movements and EEG power density in the theta frequencies increases especially in frontal areas of the brain; (2) that the sleep deprivation induced deterioration of neurobehavioral function and changes in the incidence of slow eye movements and the spectral composition of the EEG are more pronounced when subjects are in a supine position; and (3) that based on assessment of slow-eye movements and quantitative on-line topographical analyses of EEG during wakefulness an EEG and or EOG parameter can be derived/constructed which accurately predicts changes in neurobehavioral function.

Dijk, Derk-Jan↗
NASA NTRS1989

Potential theory of radiation

A theoretical method is being developed by which the structure of a radiation field can be predicted by a radiation potential theory, similar to a classical potential theory. The introduction of a scalar potential is justified on the grounds that the spectral intensity vector is irrotational. The vector is also solenoidal in the limits of a radiation field in complete radiative equilibrium or in a vacuum. This method provides an exact, elliptic type equation that will upgrade the accuracy and the efficiency of the current CFD programs required for the prediction of radiation and flow fields. A number of interesting results emerge from the present study. First, a steady state radiation field exhibits an optically modulated inverse square law distribution character. Secondly, the unsteady radiation field is structured with two conjugate scalar potentials. Each is governed by a Klein-Gordon equation with a frictional force and a restoring force. This steady potential field structure and the propagation of radiation potentials are consistent with the well known results of classical electromagnetic theory. The extension of the radiation potential theory for spray combustion and hypersonic flow is also recommended.

Chiu, Huei-Huang↗
DOE OSTI2024

Distance preserving machine learning for uncertainty aware accelerator capacitance predictions

Abstract Accurate uncertainty estimations are essential for producing reliable machine learning models, especially in safety-critical applications such as accelerator systems. Gaussian process models are generally regarded as the gold standard for this task; however, they can struggle with large, high-dimensional datasets. Combining deep neural networks with Gaussian process approximation techniques has shown promising results, but dimensionality reduction through standard deep neural network layers is not guaranteed to maintain the distance information necessary for Gaussian process models. We build on previous work by comparing the use of the singular value decomposition against a spectral-normalized dense layer as a feature extractor for a deep neural Gaussian process approximation model and apply it to a capacitance prediction problem for the High Voltage Converter Modulators in the Oak Ridge Spallation Neutron Source. Our model shows improved distance preservation and predicts in-distribution capacitance values with less than 1% error.

43 PARTICLE ACCELERATORS↗
NASA NTRS2022

The Atmospheric Response to High Nonthermal Electron-beam Fluxes in Solar Flares. II. Hydrogen-broadening Predictions for Solar Flare Observations with the Daniel K. Inouye Solar Telescope

Redshifted components of chromospheric emission lines in the hard X-ray impulsive phase of solar flares have recently been studied through their 30 s evolution with the high resolution of the Interface Region Imaging Spectrograph. Radiative-hydrodynamic flare models show that these redshifts are generally reproduced by electron-beam-generated chromospheric condensations. The models produce large ambient electron densities, and the pressure broadening of the hydrogen Balmer series should be readily detected in observations. To accurately interpret the upcoming spectral data of flares with the DKIST, we incorporate nonideal, nonadiabatic line-broadening profiles of hydrogen into the RADYN code. These improvements allow time-dependent predictions for the extreme Balmer line wing enhancements in solar flares. We study two chromospheric condensation models, which cover a range of electron-beam fluxes (1 − 5 × 10^(11) erg s^(−1) cm^(−2)) and ambient electron densities (1 − 60 × 10^(13) cm^(−3)) in the flare chromosphere. Both models produce broadening and redshift variations within 10 s of the onset of beam heating. In the chromospheric condensations, there is enhanced spectral broadening due to large optical depths at Hα, Hβ, and Hγ, while the much lower optical depth of the Balmer series H12−H16 provides a translucent window into the smaller electron densities in the beam-heated layers below the condensation. The wavelength ranges of typical DKIST/ViSP spectra of solar flares will be sufficient to test the predictions of extreme hydrogen wing broadening and accurately constrain large densities in chromospheric condensations.

Adam F. Kowalski↗
NASA NTRS1978

On the theory of silicon spectra in O and B stars

Results of a previous calculation of a grid of predicted line profiles for 36 multiplets of Si II, III, and IV over a range of model atmospheres corresponding roughly to B0-B5 in spectral type and III-IV in luminosity class are analyzed and applied to observed spectra. The overall properties of the grid of Si line equivalent widths are reviewed, the diagnostic capability of this grid is discussed, and some results are presented for the parameters of 11 B stars derived from observed Si lines. The general fit of the predictions to the observations is evaluated, and test calculations are performed to examine the effect of varying a number of important parameters. Some systematic trends in the computational results are noted which can be expressed as phenomenological 'laws'. Special attention is given to problems arising from non-LTE effects as well as to the self-consistency of analytical results obtained from unblanketed models. It is found that the Si line calculations yield good agreement in two tests for main-sequence stars between B0 and B2, but both tests give somewhat negative results for spectral types later than B2.

Kamp, L. W.↗
DOE OSTI2025

Predictive turbulence-driven flux model of scrape-off layer widths across confinement regimes in tokamaks

Reliable scrape-off layer (SOL) profile decay lengths predictions are needed to design and operate future tokamaks. The present manuscript describes a new model based on turbulent transport that is able to predict SOL widths for both L-mode and H-mode plasmas. The model is based upon the sheared-spectral filament paradigm (Peret et al (WEST Team) 2022 Phys. Plasmas 29 072306), however, incorporating the effects of thermal transport in order to calculate the parallel heat fluxes. The effects of magnetic shear and ExB shear on the cross-field transport are crucial to explain the shorter SOL decay lengths found in H-mode. The model is validated against a database of thousands of DIII-D L-mode and H-mode SOL profiles. We also calculate SOL decay length predictions in terms of plasma and engineer control parameters, which are in agreement with the multi-machine empirical H-mode scaling (Eich et al (ASDEX Upgrade Team and JET EFDA Contributors) 2013 Nucl. Fusion 53 093031), however, with an additional device geometry dependence. ITER SOL width predictions by the model are 3 times higher than the empirical scaling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy

To resolve the fleeting structures of lanthanide Ln 3+ aqua ions in solution, we (i) performed the first ab initio molecular dynamics (AIMD) simulations of the entire series of Ln 3+ aqua ions in explicit water solvent using pseudopotentials and basis sets recently optimized for lanthanides and (ii) measured the symmetry of the hydrating waters about Ln 3+ ions (Nd 3+ , Dy 3+ , Er 3+ , Lu 3+ ) for the first time with extended X-ray absorption fine structure (EXAFS). EXAFS spectra were measured experimentally and generated from AIMD trajectories to directly compare simulation, which concurrently considers the electronic structure and the atomic dynamics in solution, with experiment. In this study, we performed a comprehensive evaluation of EXAFS multiple-scattering analysis (up to 6.5 Å) to measure Ln–O distances and angular correlations (i.e., symmetry) and elucidate the molecular geometry of the first hydration shell. This evaluation, in combination with symmetry-dependent L 3 - and L 1 -edge spectral analysis, shows that the AIMD simulations remarkably reproduces the experimental EXAFS data. The error in the predicted Ln–O distances is less than 0.07 Å for the later lanthanides, while we observed excellent agreement with predicted distances within experimental uncertainty for the early lanthanides. Our analysis revealed a dynamic, symmetrically disordered first coordination shell, which does not conform to a single molecular geometry for most lanthanides. This work sheds critical light on the highly elusive coordination geometry of the Ln 3+ aqua ions.

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

Accuracy in Resolving the First Hydration Layer on a Transition-Metal Oxide Surface: Experiment (AP-XPS) and Theory

Understanding the equilibrium conditions at the metal oxide/aqueous interface is a key component toward visualizing the structure of water in confined environments and differentiating the catalytic activity of transition-metal oxides. While ambient pressure X-ray photoelectron spectroscopy (AP-XPS) has been the primary technique to investigate the formation of a hydration layer on many surfaces, results over the extended relative humidity (RH) range accessible experimentally have not been compared quantitatively to theoretical predictions. With the use of first-principles theoretical methods and accumulated knowledge of AP-XPS spectral analysis, we do so here for a model surface, TiO 2 -terminated undoped SrTiO 3 (100) (STO). The measured distribution of OH and H 2 O coverages from vacuum up to the first hydration layer is in good agreement with a static density functional theory (DFT) configuration involving partial dissociation of H 2 O per Ti-atom mediated by H-bonding. Furthermore, ab initio molecular dynamics (AIMD) simulations at 300 K for select coverages (1/4, 1/2, and 1 ML) test the role of fluctuations and entropy in the competition between adsorption and dissociation with coverage. This comparison between theory and experiment for OH and H 2 O coverages on STO provides a foundation for a more quantitative assessment of the first hydration layer and associated competition between adsorption, dissociation, and H-bonding on transition-metal oxide surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Phased plan for the implementation of the time-resolving magnetic recoil spectrometer on the National Ignition Facility (NIF)

The time-resolving magnetic recoil spectrometer (MRSt) is a transformative diagnostic that will be used to measure the time-resolved neutron spectrum from an inertial confinement fusion implosion at the National Ignition Facility (NIF). It uses a CD foil on the outside of the hohlraum to convert fusion neutrons to recoil deuterons. An ion-optical system positioned outside the NIF target chamber energy-disperses and focuses forward-scattered deuterons. A pulse-dilation drift tube (PDDT) subsequently dilates, un-skews, and detects the signal. While the foil and ion-optical system have been designed, the PDDT requires more development before it can be implemented. Therefore, a phased plan is presented that first uses the foil and ion-optical systems with detectors that can be implemented immediately—namely CR-39 and hDISC streak cameras. These detectors will allow the MRSt to be commissioned in an intermediate stage and begin collecting data on a reduced timescale, while the PDDT is developed in parallel. A CR-39 detector will be used in phase 1 for the measurement of the time-integrated neutron spectra with excellent energy-resolution, necessary for the energy calibration of the system. Streak cameras will be used in phase 2 for measurement of the time-resolved spectrum with limited spectral coverage, which is sufficient to diagnose the time-resolved ion temperature. Simulations are presented that predict the performance of the streak camera detector, indicating that it will achieve excellent burn history measurements at current yields, and good time-resolved ion-temperature measurements at yields above 3 × 10 17 . The PDDT will be used for optimal efficiency and resolution in phase 3.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions

Large-scale atomistic molecular dynamics (MD) simulations provide an exceptional opportunity to advance the fundamental understanding of carbon under extreme conditions of high pressures and temperatures. However, the fidelity of these simulations depends heavily on the accuracy of classical interatomic potentials governing the dynamics of many-atom systems. Here, this study critically assesses several popular empirical potentials for carbon, as well as machine learning interatomic potentials (MLIPs), in their ability to simulate a range of physical properties at high pressures and temperatures, including the diamond equation of state, its melting line, shock Hugoniot, uniaxial compressions, and the structure of liquid carbon. Empirical potentials fail to accurately predict the behavior of carbon under high pressure–temperature conditions. In contrast, MLIPs demonstrate quantum accuracy, with Spectral Neighbor Analysis Potential (SNAP) and atomic cluster expansion (ACE) being the most accurate in reproducing the density functional theory results. ACE displays remarkable transferability despite not being specifically trained for extreme conditions. Furthermore, ACE and SNAP exhibit superior computational performance on graphics processing unit-based systems in billion atom MD simulations, with SNAP emerging as the fastest. In addition to offering practical guidance in selecting an interatomic potential with a fine balance of accuracy, transferability, and computational efficiency, this work also highlights transformative opportunities for groundbreaking scientific discoveries facilitated by quantum-accurate MD simulations with MLIPs on emerging exascale supercomputers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic interactions in Dirac fluids visualized by nano-terahertz spacetime interference of electron-photon quasiparticles

Ultraclean graphene at charge neutrality hosts a quantum critical Dirac fluid of interacting electrons and holes. Interactions profoundly affect the charge dynamics of graphene, which is encoded in the properties of its electron-photon collective modes: surface plasmon polaritons (SPPs). Here, we show that polaritonic interference patterns are particularly well suited to unveil the interactions in Dirac fluids by tracking polaritonic interference in time at temporal scales commensurate with the electronic scattering. Spacetime SPP interference patterns recorded in terahertz (THz) frequency range provided unobstructed readouts of the group velocity and lifetime of polariton that can be directly mapped onto the electronic spectral weight and the relaxation rate. Our data uncovered prominent departures of the electron dynamics from the predictions of the conventional Fermi-liquid theory. The deviations are particularly strong when the densities of electrons and holes are approximately equal. The proposed spacetime imaging methodology can be broadly applied to probe the electrodynamics of quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Supplemental Data for the Manuscript: Quantification of Manganese for ChemCam Mars and Laboratory Spectra Using a Multivariate Model

This dataset includes all of the data needed to validate and/or reproduce the manganese calibration model described in the manuscript. The reference database contains metadata for the new Mn-bearing standards, minerals, and mixtures that are > 2.9 wt.% MnO. In addition, the files include the MnO composition data for all standards used, non-normalized spectral data, mean peak area spectrum, results of outlier determination, RMSECV data, regression vectors, and Test Set predictions.

58 GEOSCIENCES↗