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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

High-Field One-Dimensional and Two-Dimensional 27Al Magic-Angle Spinning Nuclear Magnetic Resonance Study of ?-, d-, and ?-Al2O3 Dominated Aluminum Oxides: Toward Understanding the Al Sites in ?-Al2O3

Herein, a detailed analysis was carried out using high-field (19.9 T) 27Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) on three specially prepared aluminum oxide samples where the ?-, d-, and ?-Al2O3 phases are dominantly expressed through careful control of the synthesis conditions. Specifically, two-dimensional (2D) multiquantum (MQ) MAS 27Al was used to obtain high spectral resolution, which provided a guide for analyzing quantitative 1D 27Al NMR spectra. Six aluminum sites were resolved in the 2D MQ MAS NMR spectra, and seven aluminum sites were required to fit the 1D spectra. A set of octahedral and tetrahedral peaks with well-defined quadrupolar line shapes was observed in the ?-phase dominant sample and was unambiguously assigned to the ?-Al2O3 phase. The distinct line shapes related to the ?-Al2O3 phase provided an opportunity for effectively deconvoluting the more complex spectrum obtained from the d-Al2O3 dominant sample, allowing the peaks/quadrupolar parameters related to the d-Al2O3 phase to be extracted. The results show that the d-Al2O3 phase contains three distinct AlO sites and three distinct AlT sites. This detailed Al site structural information offers a powerful way of analyzing the most complex ?-Al2O3 spectrum. It is found that the ?-Al2O3 phase consists of Al sites with local structures similar to those found in the d-Al2O3 and ?-Al2O3 phases albeit with less ordering. Spin–lattice relaxation time measurement further confirms the disordering of the lattice. Collectively, this study uniquely assigns 27Al features in transition aluminas, offering a simplified method to quantify complex mixtures of aluminum sites in transition alumina samples.

Xu, Suochang↗
DOE OSTI2016

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gauge invariance in the theoretical description of time-resolved angle-resolved pump/probe photoemission spectroscopy

Nonequilibrium calculations in the presence of an electric field are usually performed in a gauge, and need to be transformed to reveal the gauge-invariant observables. In this work, we discuss the issue of gauge invariance in the context of time-resolved angle-resolved pump/probe photoemission. If the probe is applied while the pump is still on, one must ensure that the calculations of the observed photocurrent are gauge invariant. We also discuss the requirement of the photoemission signal to be positive and the relationship of this constraint to gauge invariance. Here, we end by discussing some technical details related to the perturbative derivation of the photoemission spectra, which involve processes where the pump pulse photoemits electrons due to nonequilibrium effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effects of two-dimensional magnetic uncertainties and three-dimensional error and perturbation fields on the Small Angle Slot divertor geometry and topology [Effects of two- and three-dimensional magnetic fields on the Small Angle Slot divertor magnetic topology]

The Small Angle Slot (SAS) was recently installed on DIII-D as an advanced divertor, promising easier plasma detachment and lower temperatures across the whole target. A twofold study of the SAS magnetic topology is presented in this paper. On one hand, a twodimensional uncertainty quantification analysis is carried out through a Monte Carlo approach in order to understand the level of accuracy of two-dimensional equilibrium computations in reconstructing the strike point and angle onto the divertor. Under typical experimental conditions, the uncertainties are found to be roughly 6.8 mm and 0.56 deg, respectively. On the other hand, a three-dimensional “vacuum” analysis is carried out to understand the effects of typical external perturbation fields on the scrape-off layer topology. When the threedimensional I-coils are switched on, poloidally-localized lobes are found to appear, grow, and hit the SAS target, although barely, even for 5 kA; at the same time, the strike point modulation is found to be roughly 1.8 mm and thus negligible for most purposes. Furthermore, such results complement previous two-dimensional analyses in characterizing typical SAS equilibria and provide useful background information for planning and interpreting SAS experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Measurement of the correlation between the polar angles of leptons from top quark decays in the helicity basis at $\sqrt{s}$ = 7 TeV using the ATLAS detector

A measurement of the correlations between the polar angles of leptons from the decay of pair-produced t and $\bar{t}$ quarks in the helicity basis is reported, using proton-proton collision data collected by the ATLAS detector at the LHC. The dataset corresponds to an integrated luminosity of 4.6 fb$^{-1}$ at a center-of-mass energy of $\sqrt{s}$ = 7 TeV collected during 2011. Candidate events are selected in the dilepton topology with large missing transverse momentum and at least two jets. The angles θ$_1$ and θ$_2$ between the charged leptons and the direction of motion of the parent quarks in the $t\bar{t}$ rest frame are sensitive to the spin information, and the distribution of cosθ$_1$ ∙ cosθ$_2$ is sensitive to the spin correlation between the t and $\bar{t}$ quarks. The distribution is unfolded to parton level and compared to the next-to-leading order prediction. A good agreement is observed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

The accurate assessment of small-angle X-ray scattering data

Small-angle X-ray scattering (SAXS) has grown in popularity in recent times with the advent of bright synchrotron X-ray sources, powerful computational resources and algorithms enabling the calculation of increasingly complex models. However, the lack of standardized data-quality metrics presents difficulties for the growing user community in accurately assessing the quality of experimental SAXS data. Here, a series of metrics to quantitatively describe SAXS data in an objective manner using statistical evaluations are defined. These metrics are applied to identify the effects of radiation damage, concentration dependence and interparticle interactions on SAXS data from a set of 27 previously described targets for which high-resolution structures have been determined via X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy. Studies show that these metrics are sufficient to characterize SAXS data quality on a small sample set with statistical rigor and sensitivity similar to or better than manual analysis. The development of data-quality analysis strategies such as these initial efforts is needed to enable the accurate and unbiased assessment of SAXS data quality.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Small-angle scattering of polychromatic X-rays: effects of bandwidth, spectral shape and high harmonics

Polychromatic X-ray sources can be useful for photon-starved small-angle X-ray scattering given their high spectral fluxes. Their bandwidths, however, are 10–100 times larger than those using monochromators. To explore the feasibility, ideal scattering curves of homogeneous spherical particles for polychromatic X-rays are calculated and analyzed using the Guinier approach, maximum entropy and regularization methods. Monodisperse and polydisperse systems are explored. The influence of bandwidth and asymmetric spectra shape are explored via Gaussian and half-Gaussian spectra. Synchrotron undulator spectra represented by two undulator sources of the Advanced Photon Source are examined as an example, as regards the influence of asymmetric harmonic shape, fundamental harmonic bandwidth and high harmonics. The effects of bandwidth, spectral shape and high harmonics on particle size determination are evaluated quantitatively.

Chen, Sen↗
DOE OSTI2016

SN2002es-like supernovae from different viewing angles

In this article, we compare optical light curves of two SN2002es-like Type Ia supernovae (SNe), iPTF14atg and iPTF14dpk, from the intermediate Palomar Transient Factory. Although the two light curves resemble each other around and after maximum, they show distinct early-phase rise behavior in the r-band. On the one hand, iPTF14atg revealed a slow and steady rise that lasted for 22 days with a mean rise rate of 0.2–0.3 mag day{sup –1}, before it reached the R-band peak (−18.05 mag). On the other hand, iPTF14dpk rose rapidly to −17 mag within a day of discovery with a rise rate >1.8 mag day{sup −1}, and then rose slowly to its peak (−18.19 mag) with a rise rate similar to iPTF14atg. The apparent total rise time of iPTF14dpk is therefore only 16 days. We show that emission from iPTF14atg before −17 days with respect to its maximum can be entirely attributed to radiation produced by collision between the SN and its companion star. Such emission is absent from iPTF14dpk probably because of an unfavored viewing angle, provided that SN2002es-like events arise from the same progenitor channel. We further show that an SN2002es-like SN may experience a dark phase after the explosion but before its radioactively powered light curve becomes visible. This dark phase may be lit by radiation from supernova–companion interaction.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1971

Experimental wake survey behind a 140 deg-included-angle cone at angles of attack of 0 deg and 5 deg, Mach numbers from 1.60 to 3.95, and longitudinal stations varying from 1.0 to 8.39 body diameters

The flow properties in the wake of a 140 deg-included-angle cone at Mach numbers from 1.60 to 3.95 and at angles of attack of 0 deg and 5 deg are discussed. The wake flow properties are calculated from total and static pressures measured with a pressure rake at longitudinal stations varying from 1.0 to 8.39 body diameters and at lateral stations varying from -0.42 to 3.0 body diameters. These measurements show a consistent trend throughout the range of Mach number and longitudinal distance and an increase in dynamic pressure with increasing longitudinal station.

Brown, C. A., Jr.↗
NASA NTRS1972

Space shuttle: Verification of transition reentry corridor at high angles of attack and determination of transition aerodynamic characteristics and subsonic aerodynamic characteristics at low angles of attack for the Boeing H-32 booster

Experimental aerodynamic investigations were made in a transonic wind tunnel on a 1/150-scale model of the Boeing H-32 space shuttle booster configuration. The purpose of the test was: (1) to verify the transonic reentry corridor at high angles of attack; (2) to determine the transonic aerodynamic characteristics; and (3) to determine the subsonic aerodynamic characteristics at low angles of attack. Test variables included configuration buildup, horizontal stabilizer settings of 0 and -20 deg, elevator deflections of 0 and -30 deg, and wing spoiler settings of 60 deg.

Houser, J.↗
NASA NTRS1974

Flight-determined lag of angle-of-attack and angle-of-sideslip sensors in the YF-12A airplane from analysis of dynamic maneuvers

Magnitudes of lags in the pneumatic angle-of-attack and angle-of-sideslip sensor systems of the YF-12A airplane were determined for a variety of flight conditions by analyzing stability and control data. The three analysis techniques used are described. An apparent trend with Mach number for measurements from both of the differential-pressure sensors showed that the lag ranged from approximately 0.15 second at subsonic speed to 0.4 second at Mach 3. Because Mach number was closely related to altitude for the available flight data, the individual effects of Mach number and altitude on the lag could not be separated clearly. However, the results indicated the influence of factors other than simple pneumatic lag.

Gilyard, G. B.↗