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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

X-RAY REFLECTED SPECTRA FROM ACCRETION DISK MODELS. III. A COMPLETE GRID OF IONIZED REFLECTION CALCULATIONS

We present a new and complete library of synthetic spectra for modeling the component of emission that is reflected from an illuminated accretion disk. The spectra were computed using an updated version of our code XILLVER that incorporates new routines and a richer atomic database. We offer in the form of a table model an extensive grid of reflection models that cover a wide range of parameters. Each individual model is characterized by the photon index {Gamma} of the illuminating radiation, the ionization parameter {xi} at the surface of the disk (i.e., the ratio of the X-ray flux to the gas density), and the iron abundance A{sub Fe} relative to the solar value. The ranges of the parameters covered are 1.2 {<=} {Gamma} {<=} 3.4, 1 {<=} {xi} {<=} 10{sup 4}, and 0.5 {<=} A{sub Fe} {<=} 10. These ranges capture the physical conditions typically inferred from observations of active galactic nuclei, and also stellar-mass black holes in the hard state. This library is intended for use when the thermal disk flux is faint compared to the incident power-law flux. The models are expected to provide an accurate description of the Fe K emission line, which is the crucial spectral feature used to measure black hole spin. A total of 720 reflection spectra are provided in a single FITS file (http://hea-www.cfa.harvard.edu/{approx}javier/xillver/) suitable for the analysis of X-ray observations via the atable model in XSPEC. Detailed comparisons with previous reflection models illustrate the improvements incorporated in this version of XILLVER.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Machine processing of ERTS and ground truth data

The author has identified the following significant results. Results achieved by ERTS-Atmospheric Experiment PR303, whose objective is to establish a radiometric calibration technique, are reported. This technique, which determines and removes solar and atmospheric parameters that degrade the radiometric fidelity of ERTS-1 data, transforms the ERTS-1 sensor radiance measurements to absolute target reflectance signatures. A radiant power measuring instrument and its use in determining atmospheric parameters needed for ground truth are discussed. The procedures used and results achieved in machine processing ERTS-1 computer -compatible tapes and atmospheric parameters to obtain target reflectance are reviewed.

Rogers, R. H.↗
DOE OSTI2015

Toward Molecular Catalysts by Computer

Rational design of molecular catalysts requires a systematic approach to designing ligands with specific functionality and precisely tailored electronic and steric properties. It then becomes possible to devise computer protocols to predict accurately the required properties and ultimately to design catalysts by computer. In this account we first review how thermodynamic properties such as oxidation-reduction potentials (E0), acidities (pKa), and hydride donor abilities (ΔGH-) form the basis for a systematic design of molecular catalysts for reactions that are critical for a secure energy future (hydrogen evolution and oxidation, oxygen and nitrogen reduction, and carbon dioxide reduction). We highlight how density functional theory allows us to determine and predict these properties within “chemical” accuracy (~ 0.06 eV for redox potentials, ~ 1 pKa unit for pKa values, and ~ 1.5 kcal/mol for hydricities). These quantities determine free energy maps and profiles associated with catalytic cycles, i.e. the relative energies of intermediates, and help us distinguish between desirable and high-energy pathways and mechanisms. Good catalysts have flat profiles that avoid high activation barriers due to low and high energy intermediates. We illustrate how the criterion of a flat energy profile lends itself to the prediction of design points by computer for optimum catalysts. This research was carried out in the Center for Molecular Electro-catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory (PNNL) is operated for the DOE by Battelle.

acidity↗
NASA NTRS1983

The VPI&SU multiple polarization plane ZDR radar - The OCTOPOD radar

The 'OCTOPOD' radar extends the concept of differential reflectivity (ZDR) to multiple polarization planes, so that ZDR measurements can be made in any pair of orthogonal linear polarizations. This allows the mean canting angle of oblate raindrops or ice particles to be determined. Attention is given to the radar hardware employed, the rotating feed system that generates the multiple polarization planes, and the computer controlled data acquisition system which extracts both reflectivity and ZDR data.

Andrews, J. H.↗
DOE OSTI2019

Adsorption mechanism of alkyl hydroxamic acid onto bastnäsite: Fundamental steps toward rational collector design for rare earth elements

Rare earth element (REE) production is limited in part by inefficient strategies for beneficiation. Hydroxamic acid ligands are promising reagents for the selective flotation of bastnäsite [(Ce,La)FCO 3 ], a major REE ore mineral, but the mechanism and energetics of adsorption are not understood, interfering with the design of new, more efficient reagents. In this work, the adsorption of octyl hydroxamic acid onto bastnäsite was calculated using a combination of experimental and computational methods. In-situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy revealed changes in the hydroxamate functional group vibrational frequencies, corresponding to chelation with cerium cations at the bastnäsite surface. The results indicate a monodentate chemisorption mechanism at low surface loading that changes to bidentate chemisorption at higher concentrations. This interpretation is supported by molecular vibrational frequency shifts calculated using density functional theory (DFT), and orientation of the hydrocarbon chain measured by sum frequency generation (SFG) vibrational spectroscopy. The binding enthalpies of octyl hydroxamic acid interacting with La and Ce-bastnäsite surfaces were measured using isothermal titration calorimetry (ITC) revealing a stronger coordinating ability with bastnäsite than with a common gangue mineral, calcite (CaCO 3 ). Because octyl hydroxamate favors monodentate adsorption at low surface coverages, the relative chelating strength of metal ions could be a poor predictor for selectivity under monolayer adsorption conditions. At higher surface loadings, where the bidentate mode of adsorption is active, selectivity is likely to be limited by increased flotation of gangue ores.

58 GEOSCIENCES↗
DOE OSTI2023

Open-Shell Tensor Hypercontraction

The extension of least-squares tensor hypercontracted second- and third-order Møller–Plesset perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due to the scaling reduction afforded by THC and the ubiquity of molecular ions, radicals, and other open-shell reactive species. The complexity of wavefunction-based quantum-chemical methods such as Møller–Plesset and coupled cluster theory is reflected in the steep scaling of the computational costs with the molecular size. The least-squares tensor hypercontraction (LS-THC) method is an efficient, single-step factorization for the two-electron integral tensor but can also be used to factorize the double excitation amplitudes, leading to significant scaling reduction. Herein we extend this promising method to open-shell variants of LS-THC-MP2 and -MP3 by using diagrammatic techniques and explicit spin summation. The accuracy of the resulting methods for open-shell species is benchmarked on standard test systems such as regular alkanes as well as realistic systems involving bond breaking, radical stabilization, and other effects. We find that open-shell LS-THC-MPn methods exhibit errors highly comparable to those produced by closed-shell LS-THC-MPn and are highly insensitive to particular chemical interactions, geometries, or even moderate spin contamination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Regional Moment Tensor Inversion Using Rotational Observations

There are benefits from the addition of rotational motions to translational displacements for moment tensor (MT) inversions. The rotational radiation pattern is orthogonal to the shear radiation pattern, thus incorporating rotations is equivalent to gaining another observation point on the focal sphere. We demonstrated this by simulating curl and displacement wavefields for a regional distance station. Thus, one 6-C station (3-Component translational + 3-Component rotational) gathers the same information on radiation pattern as two 3-C stations at 90° azimuth from one another along the focal plane axis, which is sometimes difficult to obtain when restricted to surface sensors. We added rotational Green's functions to a regional MT inversion scheme (long-period, time-domain, and linear inversion) by computing spatial gradients from f-κ reflectivity synthetics. For rotational data, we used Array Derived Rotations (ADR) from Piñon Flats Observatory Array and Golay array deployed during IRIS Community Wavefield Demonstration Experiment. The hope is to ultimately use compact and field deployable broadband rotational seismometers instead of ADRs. Rotational motions were predicted from well-constrained deviatoric MT solutions of nine earthquakes recorded by the arrays and other seismic networks. Additionally, we formed three station sparse datasets with (3-C and 6-C) and without rotational ground motions (3-C only) for eight earthquakes testing the benefits of including rotational waveforms in MT inversions when they are equally weighted with translational waveforms. Adding rotational motions improved the double-couple components and reduced compensated-linear-vector-dipole and isotropic components in full-MT solutions using sparse datasets with poor coverage.

58 GEOSCIENCES↗
DOE OSTI2014

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms

Modified Shepard interpolation based on second order Taylor series expansions has proven to be a flexible tool for constructing potential energy surfaces in a range of situations. Extending this to gas–surface dynamics where surface atoms are allowed to move represents a substantial increase in the dimensionality of the problem, reflected in a dramatic increase in the computational cost of the required Hessian (matrix of second derivatives) evaluations. This work demonstrates that using approximate Hessians derived from well known Hessian update formulae and a single accurate Hessian can provide an effective way to avoid this expensive accurate Hessian determination.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Laboratory-based x-ray reflectometer for multilayer characterization in the 15–150 keV energy band

A laboratory-based X-ray reflectometer has been developed to measure the performance of hard X-ray multilayer coatings at their operational X-ray energies and incidence angles. The instrument uses a sealed-tube X-ray source with a tungsten anode that can operate up to 160 kV to provide usable radiation in the 15–150 keV energy band. Two sets of adjustable tungsten carbide slit assemblies, spaced 4.1 m apart, are used to produce a low-divergence white beam, typically set to 40 μm × 800 μm in size at the sample. Multilayer coatings under test are held flat using a vacuum chuck and are mounted at the center of a high-resolution goniometer used for precise angular positioning of the sample and detector; additionally, motorized linear stages provide both vertical and horizontal adjustments of the sample position relative to the incident beam. A CdTe energy-sensitive detector, located behind a third adjustable slit, is used in conjunction with pulse-shaping electronics and a multi-channel analyzer to capture both the incident and reflected spectra; the absolute reflectance of the coating under test is computed as the ratio of the two spectra. The instrument’s design, construction, and operation are described in detail, and example results are presented obtained with both periodic, narrow-band and depth-graded, wide-band hard X-ray multilayer coatings.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Sci—Thur PM: Imaging — 06: Canada's National Computed Tomography (CT) Survey

The value of computed tomography (CT) in medical imaging is reflected in its' increased use and availability since the early 1990's; however, given CT's relatively larger exposures (vs. planar x-ray) greater care must be taken to ensure that CT procedures are optimised in terms of providing the smallest dose possible while maintaining sufficient diagnostic image quality. The development of CT Diagnostic Reference Levels (DRLs) supports this process. DRLs have been suggested/supported by international/national bodies since the early 1990's and widely adopted elsewhere, but not on a national basis in Canada. Essentially, CT DRLs provide guidance on what is considered good practice for common CT exams, but require a representative sample of CT examination data to make any recommendations. Canada's National CT Survey project, in collaboration with provincial/territorial authorities, has collected a large national sample of CT practice data for 7 common examinations (with associated clinical indications) of both adult and pediatric patients. Following completion of data entry into a common database, a survey summary report and recommendations will be made on CT DRLs from this data. It is hoped that these can then be used by local regions to promote CT practice optimisation and support any dose reduction initiatives.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Cyclops I: Modeling Error Study for Inertially Confined Detonation of Insensitive High Explosive (IHE) PBX-9502

A validation study is performed using the hydrodynamics code PAGOSA to assess the accuracy of reflected shock, burn front propagation, and Photon Doppler Velocimetry (PDV) predictions using several burn models and strength models. Experimental data collected from proton radiography (pRad) is compared to burn front propagation times and reflected shock patterns. Burn front isochrones are computed and the lag time for the burn front is quantified for a given burn model. The effect of strength models and damage are assessed by comparison of simulations to experimental PDV data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Conservative Estimation of Tail Probabilities from Limited Sample Data

Several sparse-sample uncertainty quantification (UQ) methods are compared for conservative but not overly conservative estimation of small tail probabilities involving responses that lay beyond specified thresholds in the tails of probability distributions. Sixteen very differently shaped distributions (or probability density functions, PDFs) and tail probability magnitudes ranging from 10 -5 to 10 -1 are considered in order for the study to be relevant to a wide range of risk analysis and quantification of margins and uncertainty (QMU) problems. The emphasis of the study is on limited data regimes ranging from N = 2 to 20 samples, reflective of most experimental and some expensive computational situations. Relatively simple sparse-sample UQ methods tested for this regime involve statistical tolerance interval "Equivalent Normal and related "Ensemble of Normals" and "Superdistribution (SD) approaches. (The independently derived SD is effectively equivalent to the Bayesian posterior predictive distribution given the assumptions of the derivation.) The performance of the methods was generally improved for N ≥ 5 samples with a generalized Jackknife resampling technique, which determines a tail probability estimate by averaging estimates from smaller sub-samples. Several quantitative metrics for method conservatism and accuracy of tail probability estimation are used to assess and rank the methods' performance over many random trials for each test PDF and probability magnitude. A variant of Bootstrap resampling was also tried, but did not significantly improve tail probability estimates in most cases. Detailed results are presented from over 100-million tests over the above factors that provide useful granular information on which methods or combination of methods perform best in various areas of the factor space.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

The O{sub 2} A-Band in the Fluxes and Polarization of Starlight Reflected by Earth-Like Exoplanets

Earth-like, potentially habitable exoplanets are prime targets in the search for extraterrestrial life. Information about their atmospheres and surfaces can be derived by analyzing the light of the parent star reflected by the planet. We investigate the influence of the surface albedo A {sub s}, the optical thickness b {sub cloud}, the altitude of water clouds, and the mixing ratio of biosignature O{sub 2} on the strength of the O{sub 2} A-band (around 760 nm) in the flux and polarization spectra of starlight reflected by Earth-like exoplanets. Our computations for horizontally homogeneous planets show that small mixing ratios ( η < 0.4) will yield moderately deep bands in flux and moderate-to-small band strengths in polarization, and that clouds will usually decrease the band depth in flux and the band strength in polarization. However, cloud influence will be strongly dependent on properties such as optical thickness, top altitude, particle phase, coverage fraction, and horizontal distribution. Depending on the surface albedo and cloud properties, different O{sub 2} mixing ratios η can give similar absorption-band depths in flux and band strengths in polarization, especially if the clouds have moderate-to-high optical thicknesses. Measuring both the flux and the polarization is essential to reduce the degeneracies, although it will not solve them, especially not for horizontally inhomogeneous planets. Observations at a wide range of phase angles and with a high temporal resolution could help to derive cloud properties and, once those are known, the mixing ratio of O{sub 2} or any other absorbing gas.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Electromagnetic diffraction by plane reflection diffraction gratings

A plane wave theory was developed to study electromagnetic diffraction by plane reflection diffraction gratings of infinite extent. A computer program was written to calculate the energy distribution in the various orders of diffraction for the cases when the electric or magnetic field vectors are parallel to the grating grooves. Within the region of validity of this theory, results were in excellent agreement with those in the literature. Energy conservation checks were also made to determine the region of validity of the plane wave theory. The computer program was flexible enough to analyze any grating profile that could be described by a single value function f(x). Within the region of validity the program could be used with confidence. The computer program was used to investigate the polarization and blaze properties of the diffraction grating.

Bocker, R. P.↗
NASA NTRS1973

Analysis of remotely sensed data for detecting soil limitations

During 1971 and 1972 a detailed study was conducted on a fallow field in the proposed Oahe Irrigation Project to determine the relationship between the tonal variation observed on aerial photographs and the properties of eroded soil. Correlation and regression analysis of digitized, multiemulsion, color infrared film (2443) data and detailed field data revealed a highly significant correlation between film transmittance and several soil properties indicative of the erosion limitation. Computer classification of the multiemulsion film data resulted in maps portraying the eroded soil and the normal soil. Both correlation and computer classification results were best using the reflectance data from the red spectral band. The results showed film transmittance was actually measuring the reflectivity of the soil surface which was increased by the incorporation of the light colored, calcareous parent material exposed by erosion or tillage on soils with thin surface horizons.

Benson, L. A.↗
NASA NTRS1977

Usefulness of LANDSAT data for monitoring plant development and range conditions in California's annual grassland

A network of sampling sites throughout the annual grassland region was established to correlate plant growth in stages and forage production to climatic and other environmental factors. Plant growth and range conditions were further related to geographic location and seasonal variations. A sequence of LANDSAT data was obtained covering critical periods in the growth cycle. Data were analyzed by both photointerpretation and computer aided techniques. Image characteristics and spectral reflectance data were then related to forage production, range condition, range site, and changing growth conditions.

Carneggie, D. M.↗
NASA NTRS1981

Short-range self-pulsed optical radar

Laser for radar device is retriggered when previous laser pulse is reflected from target. Target range R is computed from number of pulses triggered per time interval. Radar accurately measures distances up to 500 meters; it is useful for determining surface shape of relfectors in large, high-gain, highly directional antennas and for other short-range surveying.

Berdahl, C. M.↗