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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
NASA NTRS1994

A statistical analysis of the broadband 0.1 to 3.5 keV spectral properties of X-ray-selected active galactic nuclei

We survey the broadband spectral properties of approximately 500 X-ray-selected active galactic nuclei (AGNs) observed with the Einstein Observatory. Included in this survey are the approximately 450 AGNs in the Extended Medium Sensitivity Survey (EMSS) of Gioia et al. (1990) and the approximately 50 AGNs in the Ultrasoft Survey of Cordova et al. (1992). We present a revised version of the latter sample, based on the post publication discovery of a software error in the Einstein Rev-1b processing. We find that the mean spectral index of the AGNs between 0.1 and 0.6 keV is softer, and the distribution of indices wider, than previous estimates based on analyses of the X-ray spectra of optically selected AGNs. A subset of these AGNs exhibit flux variabiulity, some on timescales as short as 0.05 days. A correlation between radio and hard X-ray luminosity is confirmed, but the data do not support a correlation between the radio and soft X-ray luminosities, or between radio loudness and soft X-ray spectral slope. Evidence for physically distinct soft and hard X-ray components is found, along with the possibility of a bias in previous optically selected samples toward selection of AGNs with flatter X-ray spectra.

Thompson, R. J.↗
DOE OSTI2024

High allelic diversity in Arabidopsis NLRs is associated with distinct genomic features

Plants rely on Nucleotide-binding, Leucine-rich repeat Receptors (NLRs) for pathogen recognition. Highly variable NLRs (hvNLRs) show remarkable intraspecies diversity, while their low-variability paralogs (non-hvNLRs) are conserved between ecotypes. At a population level, hvNLRs provide new pathogen-recognition specificities, but the association between allelic diversity and genomic and epigenomic features has not been established. Our investigation of NLRs in Arabidopsis Col-0 has revealed that hvNLRs show higher expression, less gene body cytosine methylation, and closer proximity to transposable elements than non-hvNLRs. hvNLRs show elevated synonymous and nonsynonymous nucleotide diversity and are in chromatin states associated with an increased probability of mutation. Diversifying selection maintains variability at a subset of codons of hvNLRs, while purifying selection maintains conservation at non-hvNLRs. How these features are established and maintained, and whether they contribute to the observed diversity of hvNLRs is key to understanding the evolution of plant innate immune receptors.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1991

TADPLOT program, version 2.0: User's guide

The TADPLOT Program, Version 2.0 is described. The TADPLOT program is a software package coordinated by a single, easy-to-use interface, enabling the researcher to access several standard file formats, selectively collect specific subsets of data, and create full-featured publication and viewgraph quality plots. The user-interface was designed to be independent from any file format, yet provide capabilities to accommodate highly specialized data queries. Integrated with an applications software network, data can be assessed, collected, and viewed quickly and easily. Since the commands are data independent, subsequent modifications to the file format will be transparent, while additional file formats can be integrated with minimal impact on the user-interface. The graphical capabilities are independent of the method of data collection; thus, the data specification and subsequent plotting can be modified and upgraded as separate functional components. The graphics kernel selected adheres to the full functional specifications of the CORE standard. Both interface and postprocessing capabilities are fully integrated into TADPLOT.

Hammond, Dana P.↗
DOE OSTI2023

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets are shown to have similar accuracy to the pcS-n series when n ≥ 1 and can slightly reduce computational costs. We identify two different LDBS partition schemes that perform very effectively for density functional calculations. Here, we select a large subset of the recent NS372 database containing 290 H, C, N, and O shielding values evaluated by reference methods on 106 molecules to carefully assess methods of the high, medium, and low computational costs to make practical recommendations. Our assessment covers conventional electronic structure methods (density functional theory and wave function) with global basis calculations, as well as their use in one of the satisfactory LDBS approaches, and a range of composite approaches, also with and without LDBS. Altogether 99 methods are evaluated. On this basis, we recommend different methods to reach three different levels of accuracy and time requirements across the four nuclei considered.

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

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

Abstract Lithium-ion batteries (LIBs) represent the state of the art in high-density energy storage. To further advance LIB technology, a fundamental understanding of the underlying chemical processes is required. In particular, the decomposition of electrolyte species and associated formation of the solid electrolyte interphase (SEI) is critical for LIB performance. However, SEI formation is poorly understood, in part due to insufficient exploration of the vast reactive space. The Lithium-Ion Battery Electrolyte (LIBE) dataset reported here aims to provide accurate first-principles data to improve the understanding of SEI species and associated reactions. The dataset was generated by fragmenting a set of principal molecules, including solvents, salts, and SEI products, and then selectively recombining a subset of the fragments. All candidate molecules were analyzed at the ω B97X-V/def2-TZVPPD/SMD level of theory at various charges and spin multiplicities. In total, LIBE contains structural, thermodynamic, and vibrational information on over 17,000 unique species. In addition to studies of reactivity in LIBs, this dataset may prove useful for machine learning of molecular and reaction properties.

25 ENERGY STORAGE↗
DOE OSTI2022

Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?

Impact sensitivity engineering of high-energy molecular crystals requires accurate predictive models. For this purpose, the promising multi-phonon based approach is selected, assessing a bit more its strengths and weaknesses. Presently used with high-quality phonon calculations of 22 molecular crystals, using a physics-based criterion to determine the phonon bath extent, the resulting intrinsic shock sensitivity index (SSI) is compared to the most common marker of impact sensitivity, h 50 , as determined from drop-weight impact tests. Selecting a data subset from experiments performed under very similar conditions (2.5 kg hammer with grit and 30–40 mg samples), the model can predict h 50 values for mono-molecular crystals with very good accuracy, including the ability to discriminate the polymorphs of HMX and CL20. This very good agreement validates an initial indirect up-pumping mechanism occurring under these conditions, where the doorway modes also interact with the phonon bath. However, the phonon bath criterion for mono-molecular crystals does not transfer well to cocrystals. Owing to the vibrational coupling of the co-molecules, it seems a broader phonon bath should be considered. Additionally recalling experimental uncertainty and various experimental factors affecting h 50 values for a given compounds, we recommend that the density of the sample, granularity and morphology be systematically considered and reported along with measurements, which will in turn allow for more systematic data and predictive capabilities for sensitivity models.

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

Investigating magnetic van der Waals materials using data-driven approaches

In this work, we investigate magnetic monolayers of the form A i A ii B 4 X 8 based on the well-known intrinsic topological magnetic van der Waals (vdW) material MnBi 2 Te 4 (MBT) using first-principles calculations and machine learning techniques. We select an initial subset of structures to calculate the thermodynamic properties, electronic properties, such as the band gap, and magnetic properties, such as the magnetic moment and magnetic order using density functional theory (DFT). Data analytics approaches are used to gain insight into the microscopic origin of materials’ properties. The dependence of materials’ properties on chemical composition is also explored. For example, we find that the formation energy and magnetic moment depend largely on A and B sites whereas the band gap depends on all three sites. Finally, we employ machine learning tools to accelerate the search for novel vdW magnets in the MBT family with optimized properties. Finally, this study creates avenues for rapidly predicting novel materials with desirable properties that could enable applications in spintronics, optoelectronics, and quantum computing.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evidence of underdeveloped torus and broad-line region of weak emission line quasars based on their spectral energy distribution

To unravel the dominant cause of the weak emission line in a subset of optically selected radio-quiet ‘weak emission line quasars’ (WLQs), we have investigated the possibility of an underdeveloped broad line region (BLR). For this, we have modelled spectral energy distributions (SED) of 61 WLQs by using their optical and infrared (IR) photometric observations from Sloan Digital Sky Survey (SDSS) and WISE, respectively. SED fit consists of various emission components, including the luminosity from the dusty torus (L tor ). For comparison with the normal quasar, we have used a control sample of 55 Quasi-Stellar Objects (QSOs) for each WLQ matching in emission redshift and SDSS r-band. Based on our measurement of L tor , we found a decrement of 42 ± 2 per cent in IR luminosity in WLQs with respect to the control sample of normal QSOs. Using L tor /L bol as the measure of torus covering factor (CF tor ), we found a similar decrement in WLQ covering factor, with their CF tor distribution being significantly different with respect to the normal QSOs with a KS test P null of 4.27 × 10 −14 . As dusty torus and BLR covering factors are expected to be of a similar order in active galactic nucleus (AGN), our results suggest that the BLR in the WLQs is underdeveloped and could be a dominant cause of the weakness of their emission line. As a result, our analysis gives support to the models of WLQs based on the evolution scenario being in an early stage of AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Plateau to River Model Predictive Simulations for All Ensemble Realizations to Support Modeling Work in Fiscal Year 2025

The purpose of this environmental calculation file (ECF) is to document predictions of flow and hydraulic head on the Central Plateau of the Hanford Site using the Plateau-to-River (P2R) Model (CP-57037, Model Package Report for the Plateau-to-River Model: Version 9.1). This calculation documents the simulation of the groundwater for the parent model domain of the P2R Model as a basis for use in other applications of the P2R Model. This application is unique from the standpoint that it will simulate all ensemble member models of the P2R Model whereas other applications may only utilize specific ensemble members. These simulations provide results that can be used in the process of selecting an appropriate subset of ensemble members for other applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

GOES-16 Data for LASSO-CACTI Overview Paper

GOES-16 L1b satellite radiances have been obtained for the LASSO-CACTI case dates. Specifically, the period in the ARM subset is for select days in the period October 26, 2018 through March 15, 2019. These files were downloaded from Amazon Web Services using the GOES-2-Go library, https://blaylockbk.github.io/goes2go/_build/html/.

{"GOES-16 band 13",radiance,LASSO-CACTI}↗
NASA NTRS1973

Water quality parameter measurement using spectral signatures

Regression analysis is applied to the problem of measuring water quality parameters from remote sensing spectral signature data. The equations necessary to perform regression analysis are presented and methods of testing the strength and reliability of a regression are described. An efficient algorithm for selecting an optimal subset of the independent variables available for a regression is also presented.

White, P. E.↗
NASA NTRS1972

Rapid processing of multispectral scanner data using linear techniques.

Tests have been made to compare linear and quadratic techniques for processing multispectral scanner data. The tests have been limited to a few selected sets of agricultural data. Two aspects of processing were studied. The first, the selection of a subset of channels to be used in the decision function, was found to be faster by a factor of 50 when a linear method was used. Second, in recognition processing, our linear decision rule produced a lower error rate and utilized a larger number of channels for equal processing times. Nevertheless, when the criterion is lowest possible error rate, irregardless of processing time, the quadratic rule is preferable.

Crane, R. B.↗
NASA NTRS1974

Quality and use of ERTS radiometric information in geologic applications

Some techniques are described for making full use of the data contained in an ERTS MSS image. Only about one-fourth of the data in a single band can be displayed at one time on a black and white image; therefore, when all four bands are considered, only about 7% of the available data can be used by the interpreter. Selecting the proper subset of information for the photointerpreter is therefore a necessity. Ratio methods exclude the brightness information from the display. A field study in one area using a portable spectrometer has shown only fair correlation with ERTS radiometry after one normalization procedure. Plots of brightness of test areas with sun angle show discrepancies. Plots of ratios show discrepancies of lesser magnitude, although the error limits are large.

Goetz, A. F. H.↗
NASA NTRS1976

An algorithm for selecting a radiation transport subgrid for ablation and radiation coupled hypersonic viscous shock-layer problems

An algorithm is described for selecting a grid subset for calculating radiative transport. The subset spacing is determined by using the variation in aerothermal properties across the full grid of the shock layer. Results show that a radiation grid subset of 15 to 20 points can be used for viscous-shock layer calculations where approximately 50 grid points are required to define the aerothermal profiles. Results are presented for various planetary entry conditions with and without mass injection to demonstrate both the validity and utility of the algorithm.

Bolz, C. W., Jr.↗
NASA NTRS1975

An algorithm for a single machine scheduling problem with sequence dependent setup times and scheduling windows

An enumeration algorithm is presented for solving a scheduling problem similar to the single machine job shop problem with sequence dependent setup times. The scheduling problem differs from the job shop problem in two ways. First, its objective is to select an optimum subset of the available tasks to be performed during a fixed period of time. Secondly, each task scheduled is constrained to occur within its particular scheduling window. The algorithm is currently being used to develop typical observational timelines for a telescope that will be operated in earth orbit. Computational times associated with timeline development are presented.

Moore, J. E.↗
NASA NTRS1980

The reduction, verification and interpretation of Magsat magnetic data over Canada

The primary concern of this investigation is to detect and study variations in the magnetic field originating in the solid Earth, as measured by Magsat. Most of this field originates in the core, but an important part of the field is of lithospheric origin. Magnetic anomalies of lithospheric origin are weak at Magsat altitudes (20 to 30 nT at most), and they can easily be masked by much larger effects caused by field aligned and other currents at high latitudes. Most of Canada lies under the influence of ionospheric currents in the auroral zone and polar cap. Therefore, before Magsat data had become available, but after the October 30, 1979 launch, criteria were developed for selecting times when subsets of potentially usable Magsat data could be expected. Subsequently, as Magsat data became available, these critieria were applied.

Coles, R. L.↗
NASA NTRS1979

NLSCIDNT user's guide maximum likehood parameter identification computer program with nonlinear rotorcraft model

A nonlinear, maximum likelihood, parameter identification computer program (NLSCIDNT) is described which evaluates rotorcraft stability and control coefficients from flight test data. The optimal estimates of the parameters (stability and control coefficients) are determined (identified) by minimizing the negative log likelihood cost function. The minimization technique is the Levenberg-Marquardt method, which behaves like the steepest descent method when it is far from the minimum and behaves like the modified Newton-Raphson method when it is nearer the minimum. Twenty-one states and 40 measurement variables are modeled, and any subset may be selected. States which are not integrated may be fixed at an input value, or time history data may be substituted for the state in the equations of motion. Any aerodynamic coefficient may be expressed as a nonlinear polynomial function of selected 'expansion variables'.

Source record↗
NASA NTRS1981

Study of high speed complex number algorithms

A method of evaluating the radiation integral on the curved surface of a reflecting antenna is presented. A three dimensional Fourier transform approach is used to generate a two dimensional radiation cross-section along a planer cut at any angle phi through the far field pattern. Salient to the method is an algorithm for evaluating a subset of the total three dimensional discrete Fourier transform results. The subset elements are selectively evaluated to yield data along a geometric plane of constant. The algorithm is extremely efficient so that computation of the induced surface currents via the physical optics approximation dominates the computer time required to compute a radiation pattern. Application to paraboloid reflectors with off-focus feeds in presented, but the method is easily extended to offset antenna systems and reflectors of arbitrary shapes. Numerical results were computed for both gain and phase and are compared with other published work.

Heisler, R.↗