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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Delineating the Effects of Counterions on the Structural and Vibrational Properties of U(IV) Lindqvist Polyoxometalate Complexes

Herein we conducted a full investigation into the fundamental structural and vibrational properties of uranium(IV) Peacock−Weakley-type lacunary Lindqvist (W 10 ) polyoxometalate (POM) complexes. We recently demonstrated the importance of the secondary lattice elements in tuning the distortion of the D 4d symmetry in W 10 POM complexes, and here, we synthesized eight UW 10 complexes with different alkali metal counterions and evaluated how the composition and packing of counterion species affected complex structural and vibrational properties. Single-crystal X-ray diffraction analysis on complexes 1−8 revealed changes in structural distortion parameters as a function of differences in counterion configurations, while far-infrared and Raman spectra for 1−8 also demonstrated that vibrational mode frequencies were sensitive to changes in counterion composition and packing. To more effectively compare different counterion configurations, we developed counterion effective ionic radius (eIR) as a new structural parameter, and comparisons between structural distortion parameters and eIR values strongly suggested that modulation by the secondary lattice elements can affect structural and vibrational manifolds within POM complexes. Partial least squares (PLS) analysis was used to quantitatively evaluate correlations observed within this investigation, and PLS statistical models showed a strong correlation between counterion eIR and both structural distortion parameters and vibrational mode frequencies.

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

Implications of the fractional charge of hydroxide at the electrochemical interface

Rational design of materials that efficiently convert electrical energy into chemical bonds will ultimately depend on a thorough understanding of the electrochemical interface at the atomic level. Towards this goal, the use of density functional theory (DFT) at the generalized gradient approximation (GGA) level has been applied widely in the past 15 years. In the calculation of electrochemical reaction energetics using GGA-DFT, it is frequently implicitly assumed that ions in the Helmholtz plane have unit charge. However, the ion charge is observed to be fractional near the interface through both a capacitor model and through Bader charge partitioning. In this work, we show that this spurious charge transfer can be effectively mitigated by continuum charging of the electrolyte. Finally, we show that, similar to hydronium, the observed fractional charge of hydroxide is not due to a GGA level self-interaction error, as the partial charge is observed even when using hybrid level exchange–correlation functionals.

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

Magnetogenesis from early structure formation due to Yukawa forces

Yukawa interactions can mediate relatively long-range attractive forces between fermions in the early universe. Such a globally attractive interaction creates an instability that can result in the growth of structure in the affected species even during the radiation dominated era. The formation and collapse of fermionic microhalos can create hot fireballs at the sites of the collapsing halos which inject energy into the cosmic plasma. In this paper we study a new phenomena which can take place in such models. We show that the injected energy can be partially converted into primordial magnetic fields and we estimate the correlation scale and the power spectrum of these fields. We show that they may be the seeds of the observed astrophysical magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Developments in SRW Code and Sirepo Framework Supporting Simulation of Time-Dependent Coherent X-ray Scattering Experiments

Physical optics simulations for beamlines and experiments are essential for the effective use of synchrotron light source facilities such as NSLS-II at BNL. The SRW software package supports such source-to-detector simulations for coherent X-ray scattering and imaging experiments through its Python interface and Sirepo browser-based graphical user interface. This allows one to define custom sample models, assess the feasibility of an experiment, and estimate most appropriate beamline settings before using valuable beamtime. We discuss the recent use of general-purpose GPU resources and coherent mode decomposition algorithms in SRW to accelerate physical optics simulations with partially coherent X-rays. To illustrate these new capabilities, we describe simulations of typical time series of partially coherent scattering images used in X-ray Photon Correlation Spectroscopy (XPCS) experiments; aiming to characterize the nanoscale dynamics of a disordered sample, representing a solution of nanoparticles undergoing Brownian diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Operator dynamics in Floquet many-body systems

We study operator dynamics in many-body quantum systems, focusing on generic features of systems that are ergodic, spatially extended, and lack conserved densities. Quantum circuits of various types provide simple models for such systems. We focus on Floquet quantum circuits, comparing their behavior with what has been found previously for circuits that are random in time. Floquet circuits, which have discrete time-translation symmetry, represent an intermediate case between circuits that are random in time and lack any symmetry, and systems with a time-independent Hamiltonian and continuous time-translation invariance. By making this comparison, one of our aims is to identify signatures of time-translation symmetry in Floquet operator dynamics. To characterize behavior we examine a variety of quantities in solvable models and numerically: operator autocorrelation functions; the partial spectral form factor; the out-of-time-order correlator (OTOC); and the paths in operator space that make the dominant contributions to the ensemble-averaged autocorrelation functions. Our most striking result is that ensemble-averaged autocorrelation functions show behavior that is distinctively different in Floquet systems compared to systems in which successive time-steps are independent. Specifically, while average autocorrelation functions decay on a microscopic timescale for circuits that are random in time, in Floquet systems they have a late-time tail with a duration that grows parametrically with the size of the operator support. In the simplest models this tail is separated from the initial decay by a minimum, so that the average autocorrelation function has an intermediate-time peak. The existence of these tails provides a way to understand deviations of the spectral form factor from random matrix behavior at times shorter than the Thouless time. In contrast to this feature in autocorrelation functions, we find no new aspects to the behavior of OTOCs for Floquet models compared to random-in-time circuits. We show that this difference between averaged autocorrelation functions and OTOCs can be understood in terms of the paths in operator space that contribute to the two quantities: paths for the former retain a limited support at late times, while paths for the latter are dominated by operator spreading. Published by the American Physical Society 2025

Yoshimura, Takato (ORCID:0000000309159846)↗
NASA NTRS1986

Spectral variability of Cygnus X-2 - Structure in the circumsource material

Cygnus X-2 was observed during 13 separate pointings in the course of 1 yr by the Einstein monitor proportional counter. During one of these pointings the objective grating spectrometer was also used. It is found that the data from these observations are well fitted by single-component thermal bremsstrahlung models with temperatures ranging from 4-12 keV; however, two-component models, where one component is a blackbody, are not excluded. The X-ray light curve appears to be correlated with the 9.843 day optical period, possibly implying a partial eclipse of the X-ray source. During the high states there are irregular dips of up to 30 percent in intensity that last for 300-700 s. The high spectra resolution grating data were taken during one of the high states when these dips occurred, and it is possible to distinguish variable variable emission and absorption features due to Fe, O, and Ne. The picture of Cygnus X-2 is consistent with an intrinsic thermal source surrounded by a hot accretion disk corona. This model can be used to explain the high and low X-ray states, the variability within the states, and the intensity dips which occur in the high states.

Vrtilek, S. D.↗
NASA NTRS1987

Femur-bending properties as influenced by gravity. V - Strength vs. calcium and gravity in rats exposed for 2 weeks

The dependence of gravitationally related changes in femur bone strength on the comparable changes in calcium content was investigated in rats exposed to chronic simulations of altered gravity from the 28th to 42nd day of age. Zero G was simulated by harness suspension and 3 G by centrifugation. Bone strength (S) was determined by bending (using modified quasi-static cantilever bending methods and equipment described by Wunder et al., 1977 and 1979) and Ca content (C, by mass pct) determined by atomic absorption spectrometry; results were compared with data obtained on both normal and harnessed control animals at 1 G. Multiple regression showed significant dependence of S upon earth's gravity, independent from C, for which there was no significant coefficient of partial regression. It is suggested that the lack of S/C correlation might have been due to the fact that considerable fraction of the calcium in these young, developing bones has not yet crystallized into the hydroxyapatite which provides strength.

Wunder, Charles C.↗
NASA NTRS1998

Chemical Abundances of Planetary Nebulae in the Bulge and Disk of M31

We derive abundances and central star parameters for 15 planetary nebulae (PNe) in M31: 12 in the bulge and 3 in a disk field 14 kpc from the nucleus. No single abundance value characterizes the bulge stars: although the median abundances of the sample are similar to those seen for PNe in the LMC, the distribution of abundances is several times broader, spanning over 1 decade. None of the PNe in our sample approach the super metal-rich ([Fe/H] approximately 0.25) expectations for the bulge of M31, although a few PNe in the sample of Stasinska, Richer, & Mc Call (1998) come close. This [O/H] vs [Fe/H] discrepancy is likely due to a combination of factors, including an inability of metal-rich stars to produce bright PNe, a luminosity selection effect, and an abundance gradient in the bulge of M31. We show that PNe that are near the bright limit of the [O III] lambda.5007 planetary nebula luminosity function (PNLF) span nearly a decade in oxygen abundance, and thus, support the use of the PNLF for deriving distances to galaxies (Jacoby 1996) with differing metallicities. We also identify a correlation between central star mass and PN dust formation that partially alleviates any dependence of the PNLF maximum magnitude on population age. Additionally, we identify a spatially compact group of 5 PNe having unusually high O/H; this subgroup may arise from a recent merger, but velocity information is needed to assess the true nature of the objects.

Jacoby, George H.↗
NASA NTRS1999

Point Defect Distributions in ZnSe Crystals: Effects of Gravity Vector Orientation during Physical Vapor Transport Growth

ZnSe crystals were grown by the physical vapor transport technique under horizontal and vertical (stabilized and destabilized) configurations. Secondary ion mass spectroscopy and photoluminescence measurements were performed on the ZnSe samples to map the distributions of [Si], [Fe], [Cu], [Al] and [Li or Na] impurities as well as Zn vacancy, [V(zn)]. The annealings of ZnSe under controlled Zn pressures were studied to correlate the measured photoluminescence emission intensity to the equilibrium Zn partial pressure. In the horizontal grown crystals the segregations of [Si], [Fe], [Al] and [V(zn)] along the gravity vector direction were observed whereas in the vertically stabilized grown crystal the segregations of these point defects were radially symmetrical. No apparent pattern was observed on the measured distributions in the vertically destabilized grown crystal. The observed segregations in the three growth configurations were interpreted based on the possible buoyancy-driven convection in the vapor phase.

Su, Ching-Hua↗
NASA NTRS1999

Point Defect Distributions in ZnSe Crystals: Effects of Gravity Vector Orientation During Physical Vapor Transport Growth

ZnSe crystals were grown by the physical vapor transport technique under horizontal and vertical (stabilized and destabilized) configurations. Secondary ion mass spectroscopy and photoluminescence measurements were performed on the grown ZnSe samples to map the distributions of [Si], [Fe], [Cu], [Al] and [Li or Na] impurities as well as Zn vacancy, [V (sub Zn)]. Annealings of ZnSe under controlled Zn pressures were studied to correlate the measured photoluminescence emission intensity to the equilibrium Zn partial pressure. In the horizontal grown crystals the segregations of [Si], [Fe], [Al] and [V (sub Zn)] were observed along the gravity vector direction whereas in the vertically stabilized grown crystal the segregation of these point defects was radially symmetrical. No apparent pattern was observed on the measured distributions in the vertically destabilized grown crystal. The observed segregations in the three growth configurations were interpreted based on the possible buoyancy-driven convection in the vapor phase.

Su, Ching-Hua↗
NASA NTRS1994

Optical and Electrical Properties of Reactively Sputtered TiN, ZrN, and HfN Thin Films

Thin films of titanium, zirconium, and hafnium nitride are prepared by DC magnetron reactive sputtering at room temperature on fused silica, optical glass, and silicon substrates. Deposition parameters are investigated in order to obtain stoichiometric films. The optical and electrical properties of the films as a function of nitrogen partial pressure are determined. The results show that an inverse correlation exists between the optical reflectance and the electrical resistivity of the films. Ellipsometer data for all three films show that their refractive index in the visible spectrum is decreased by increasing the film thickness while the extinction coefficient is unchanged. Thin films of TiN have the lowest room temperature resistivity relative to ZrN and HfN thin films.

Reactive↗
NASA NTRS1983

A study of the influence of soil moisture on future precipitation

Forty years of precipitation and surface temperature data observed over 261 Local Climatic Data (LCD) stations in the Continental United States was utilized in a ground hydrology model to yield soil moisture time series at each station. A month-by-month soil moisture dataset was constructed for each year. The monthly precipitation was correlated with antecedent monthly precipitation, soil moisture and vapotranspiration separately. The maximum positive correlation is found to be in the drought prone western Great Plains region during the latter part of summer. There is also some negative correlation in coastal regions. The correlations between soil moisture and precipitation particularly in the latter part of summer, suggest that large scale droughts over extended periods may be partially maintained by the feedback influence of soil moisture on rainfall. In many other regions the lack of positive correlation shows that there is no simple answer such as higher land-surface evapotranspiration leads to more precipitation, and points out the complexity of the influence of soil moisture on the ensuring precipitation.

Fennessy, M. J.↗
NASA NTRS1984

Radar echoes at 2.66 and 40.92 MHz from the mesosphere, part 2.6A

During recent decades, the ionospheric D region has been scanned extensively by radar in the frequency range from 1 to 60 MHz. Progress has been made in understanding the reflection/scattering of radio waves in that area. Rocket measurement of ion density irregularities were compared to radar echo observations at 2.75 MHz with the conclusion that the received radar signal was due to scattering from isotropic and homogeneous turbulence in the altitude region between 70 and 95 km. However, scattering cross sections at 2 and 6 mHz suggest that the radar echo from the region below 80 km is in part due to partial reflection from stratified layers. The VHF scattering cross section is aspect sensitive in the D region below about 75 km and tends to be isotropic at higher altitudes. Positive correlations between scattered signal power and signal correlation time (P/C) have been observed by VHF radars in the lower mesosphere, with the conclusion that it might be an additional indication of partial reflection from stratified layers. In the upper mesosphere where the P/C correlation is negative, it is generally believed that the scattering is caused by isotropic turbulence. Radar echoes at the 2.16 and 40.92 MHz ranges are compared, assuming that both result from turbulent scatter. Adjusting the radar Bragg wavelength, it was found that both sets are due to scattering from the same layer of turbulence-generated irregularities.

Royrvik, O.↗
DOE OSTI2022

Quantum coherence tomography of light-controlled superconductivity

The coupling between superconductors and oscillation cycles of light pulses, i.e., lightwave engineering, is an emerging control concept for superconducting quantum electronics. Although progress has been made towards terahertz-driven superconductivity and supercurrents, the interactions able to drive non-equilibrium pairing are still poorly understood, partially due to the lack of measurements of high-order correlation functions. In particular, the sensing of exotic collective modes that would uniquely characterize light-driven superconducting coherence, in a way analogous to the Meissner effect, is very challenging but much needed. Here we report the discovery of parametrically driven superconductivity by light-induced order-parameter collective oscillations in iron-based superconductors. The time-periodic relative phase dynamics between the coupled electron and hole bands drives the transition to a distinct parametric superconducting state out-of-equalibrium. This light-induced emergent coherence is characterized by a unique phase–amplitude collective mode with Floquet-like sidebands at twice the Higgs frequency. We measure non-perturbative, high-order correlations of this parametrically driven superconductivity by separating the terahertz-frequency multidimensional coherent spectra into pump–probe, Higgs mode and bi-Higgs frequency sideband peaks. We find that the higher-order bi-Higgs sidebands dominate above the critical field, which indicates the breakdown of susceptibility perturbative expansion in this parametric quantum matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A best-practice guide to predicting plant traits from leaf-level hyperspectral data using partial least squares regression

Partial least squares regression (PLSR) modelling is a statistical technique for correlating datasets, and involves the fitting of a linear regression between two matrices. One application of PLSR enables leaf traits to be estimated from hyperspectral optical reflectance data, facilitating rapid, high-throughput, non-destructive plant phenotyping. This technique is of interest and importance in a wide range of contexts including crop breeding and ecosystem monitoring. The lack of a consensus in the literature on how to perform PLSR means that interpreting model results can be challenging, applying existing models to novel datasets can be impossible, and unknown or undisclosed assumptions can lead to incorrect or spurious predictions. We address this lack of consensus by proposing best practices for using PLSR to predict plant traits from leaf-level hyperspectral data, including a discussion of when PLSR is applicable, and recommendations for data collection. Further, we provide a tutorial to demonstrate how to develop a PLSR model, in the form of an R script accompanying this manuscript. This practical guide will assist all those interpreting and using PLSR models to predict leaf traits from spectral data, and advocates for a unified approach to using PLSR for predicting traits from spectra in the plant sciences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A Generalized Stress Inversion Approach With Application to Residual Stress Estimation

In this work develop a generalized stress inversion technique (or the generalized inversion method) capable of recovering stresses in linear elastic bodies subjected to arbitrary cuts. Specifically, given a set of displacement measurements found experimentally from digital image correlation (DIC), we formulate a stress estimation inverse problem as a partial differential equation-constrained optimization problem. We use gradient-based optimization methods, and we accordingly derive the necessary gradient and Hessian information in a matrix-free form to allow for parallel, large-scale operations. By using a combination of finite elements, DIC, and a matrix-free optimization framework, the generalized inversion method can be used on any arbitrary geometry, provided that the DIC camera can view a sufficient part of the surface. We present numerical simulations and experiments, and we demonstrate that the generalized inversion method can be applied to estimate residual stress.

42 ENGINEERING↗
NASA NTRS1972

Hypergol engine restart characteristics.

Several hard restarts and two failures to restart occurred during simulated high-altitude testing of the three Apollo spacecraft primary propulsion engines. Abnormal restarts resulted from flow perturbations by trapped propellants, ignition characteristics of partially frozen propellants, and fuel nitrate retention. Engine restart characteristics are correlated with thermodynamic phenomena that occur after engine shutdown; these include desorption of dissolved pressurant gases and evaporative freezing of propellant residuals. These results are applied to conceptual space shuttle OMS hypergol engines to identify potential restart problems.

Kerkam, B. F.↗
NASA NTRS1980

Episodic mantle differentiation - Nd and Sr isotopic evidence

A study of Nd and Sr isotopic composition of clinopyroxenes separated from two hydrous and four anhydrous ultramafic nodules is presented. Correlation of Nd-143/Nd-144 with Sm/Nd suggests that a second partial melting occurred about 560 m.y. ago resulting in LREE enrichment of a part of the anhydrous mantle. The isotopic data for anhydrous nodules show that oceanic type mantle underlies at some continental areas. It is concluded that the separation of subcontinental mantle regions from an initially chondritic reservoir may occur in discrete episodes, and that different histories of depletion and/or enrichment will produce isotopically distinct mantle reservoirs.

Stosch, H. G.↗