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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Relationship of optical coating on thermal radiation characteristics of nonisothermal cylindrical enclosures

A numerical ray tracing technique was applied to simulate radiation propagating from various non-isothermal cylindrical cavities to determine the effect of optical coating (surface emissivity). In general, the analysis showed that the optical coating and temperature within a cavity have a significant effect on emitted radiation based on cavity dimension. Temperature thresholds were found to exist where the same optical coating may either reduce or increase cavity performance (apparent emissivity). Parametric values of apparent emissivity results are presented over a wide range of variables to correlate cylindrical cavity radiation for non-uniform cavity emissivity values. A universal curve was developed to aid in selecting wall emissivity values for design considerations.

Baumeister, Joseph F.↗
NASA NTRS1995

Intercomparison of hydrologic processes in global climate models

In this report, we address the intercomparison of precipitation (P), evaporation (E), and surface hydrologic forcing (P-E) for 23 Atmospheric Model Intercomparison Project (AMIP) general circulation models (GCM's) including relevant observations, over a variety of spatial and temporal scales. The intercomparison includes global and hemispheric means, latitudinal profiles, selected area means for the tropics and extratropics, ocean and land, respectively. In addition, we have computed anomaly pattern correlations among models and observations for different seasons, harmonic analysis for annual and semiannual cycles, and rain-rate frequency distribution. We also compare the joint influence of temperature and precipitation on local climate using the Koeppen climate classification scheme.

Lau, W. K.-M.↗
NASA NTRS1999

Disentangling the Hard X-ray Background ROSAT HRI

The goal of our investigation was to improve our understanding of the properties of the discrete X-ray sources that produce the X-ray background (XRB). Many surveys have shown that the XRB at energies of 0.5-3.0 keV is dominated by emission from extragalactic point sources and that a significant fraction of the XRB at higher energies also is produced by discrete sources. In spite of the fact that the bulk of the 0.5-10 keV XRB was demonstrated to arise from extragalactic point sources, the spectral shape of the background presented a difficulty, referred to as the "spectral paradox". Spectra for classes of individual sources generally have been found to be incompatible with the observed energy index, alpha = 0.4 of the XRB over the 2-10 keV energy range. For the 0.3-3.0 keV Einstein band, Macca'caro et al. (1988) derived a mean energy spectral index of a approx. 0.95 for 599 extragalactic sources and for a subset of X-ray selected AGN, found alpha = 1.03(sup +0-05, sub -0.06) . Wilkes and Elvis showed that radio "loudness" was strongly correlated with the source spectrum, such that radio-load quasars exhibited flatter spectra (alpha approx. 0.5), while radio-quiet quasars had steeper spectra (alpha approx. 1). Studies of moderately faint sources in the 0.1-2.0 keV ROSAT band also found rather steep spectra (alpha = 0.96 +/- 0.11 for sources with an average flux of 1.5 x 10(exp -14) ergs/sq cm sec). At higher energies and much higher fluxes, energy spectra of individual AGN suggested a "canonical" alpha = 0.7 energy spectrum. Thus, the best evidence suggested that known classes of AGN could not readily explain the observed X-ray background spectrum. In our ROSAT PSPC analysis, we studied not only the traditional log N - log S, but also the spectral properties of the sources. We computed hardness ratios for individual sources and performed spectral fits to the summed source spectra, averaged in flux bins from 10(exp -15) to 10(exp -12) ergs/sq cm sec. We found that the hardness ratios and source spectra consistently show a hardening in the source spectra as the source fluxes decrease, confirming the suggestion by Hasinger et al. (1993).

Murray, Stephen S.↗
NASA NTRS1995

Electrochromatographic separation of proteins

We have developed a modified electrochromatography system which minimizes Joule heating at electric field strengths up to 125 V/cm. A non-linear equilibrium model is described which incorporates electrophoretic mobility, hydrodynamic flow velocity, and an electrically induced concentration polarization at the surface of the stationary phase. This model is able to provide useful estimates of protein retention time and velocity in a column packed with Sephadex gel and subjected to an electric field. A correlation of electrophoretic mobility of peptide and proteins with respect to their charge, molecular mass, and asymmetry enables the selection of solute target molecules for electrochromatographic separations. Good separation of protein mixtures have been obtained.

NASA Discipline Life Support Systems↗
NASA NTRS2009

Identifying Optimal Temporal Scale for the Correlation of AOD and Ground Measurements of PM2.5 to Improve the Model Performance in a Real-time Air Quality Estimation System

Aerosol optical depth (AOD), an indirect estimate of particle matter using satellite observations, has shown great promise in improving estimates of PM 2.5 air quality surface. Currently, few studies have been conducted to explore the optimal way to apply AOD data to improve the model accuracy of PM 2.5 surface estimation in a real-time air quality system. We believe that two major aspects may be worthy of consideration in that area: 1) the approach to integrate satellite measurements with ground measurements in the pollution estimation, and 2) identification of an optimal temporal scale to calculate the correlation of AOD and ground measurements. This paper is focused on the second aspect on the identifying the optimal temporal scale to correlate AOD with PM2.5. Five following different temporal scales were chosen to evaluate their impact on the model performance: 1) within the last 3 days, 2) within the last 10 days, 3) within the last 30 days, 4) within the last 90 days, and 5) the time period with the highest correlation in a year. The model performance is evaluated for its accuracy, bias, and errors based on the following selected statistics: the Mean Bias, the Normalized Mean Bias, the Root Mean Square Error, Normalized Mean Error, and the Index of Agreement. This research shows that the model with the temporal scale of within the last 30 days displays the best model performance in this study area using 2004 and 2005 data sets.

Li, Hui↗
NASA NTRS2017

Prediction and Warning of Transported Turbulence in Long-Haul Aircraft Operations

An aviation flight planning system is used for predicting and warning for intersection of flight paths with transported meteorological disturbances, such as transported turbulence and related phenomena. Sensed data and transmitted data provide real time and forecast data related to meteorological conditions. Data modelling transported meteorological disturbances are applied to the received transmitted data and the sensed data to use the data modelling transported meteorological disturbances to correlate the sensed data and received transmitted data. The correlation is used to identify transported meteorological disturbances source characteristics, and identify predicted transported meteorological disturbances trajectories from source to intersection with flight path in space and time. The correlated data are provided to a visualization system that projects coordinates of a point of interest (POI) in a selected point of view (POV) to displays the flight track and the predicted transported meteorological disturbances warnings for the flight crew.

Shipley, Scott T.↗
DOE OSTI2023

Achieving Ultra-High Selectivity to Hydrogen Production from Formic Acid on Pd–Ag Alloys

Palladium-silver based alloy catalysts have a great potential for CO-free hydrogen production from formic acid for fuel cell applications. However, the structural factors affecting the selectivity of formic acid decomposition is still debated. Herein, the decomposition pathways of formic acid on Pd-Ag alloys with different atomic configurations have been investigated to identify the alloy structures yielding high H 2 selectively. Several Pd x Ag 1-x surface alloys with various compositions were generated on a Pd(111) single crystal; their atomic distribution and electronic structure were determined by a combination of infrared reflection absorption spectroscopy (IRAS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). It was established that the Ag atoms with Pd neighbors are electronically altered, and the degree of alteration correlates with the number of nearest Pd. Temperature programmed reaction spectroscopy (TPRS) and DFT demonstrated that the electronically altered Ag domains create a new reaction pathway that selectively dehydrogenates formic acid. In contrast, Pd monomers surrounded by Ag are demonstrated to have a similar reactivity compared to pristine Pd(111), yielding CO and H 2 O in addition to the dehydrogenation products. Furthermore, they bind to the produced CO weaker than pristine Pd, demonstrating an enhancement in resistance to CO poisoning. This work therefore shows that surface Ag domains modified by interaction with subsurface Pd are the key active sites for selective decomposition of formic acid, while surface Pd atoms are detrimental for selectivity. Hence the decomposition pathways can be tailored for CO-free H 2 production on Pd-Ag alloy systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between O(N-5) and O(e(N)), where N is proportional to the system size. Therefore, performing accurate calculations on chemically meaningful systems requires (i) approximations that can lower the computational scaling and (ii) efficient implementations that take advantage of modern massively parallel architectures. QUANTUM PACKAGE is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multireference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedom. The sCI method implemented in QUANTUM PACKAGE is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. QUANTUM PACKAGE strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Moreover, we have been able to push up to 12 288 cores in order to test its parallel efficiency. In the present manuscript, we also introduce some key new developments: (i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit and (ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost.

Garniron, Yann↗
NASA NTRS1984

Empirical studies of upper atmospheric species

The first month of spin-scan ozone imaging (SOI) data (October 1981) was processed and compared with total ozone mapping spectrometer and ground based data. Short term variations in the ozone field have been revealed using animated sequences of SOI data. High correlations were observed between SOI ozone and upper tropospheric meteorological data. The relationship between ozone and temperature in the stratosphere was investigated by examining Nimbus 4 backscattered ultraviolet ozone and selective chopper radiometer temperature measurements as well as solar Nimbus 7 solar backscattered ultraviolet ozone and stratospheric and mesospheric sounder temperature measurements. Results from these ozone temperature studies were compared with calculations from theoretical 2-D models. All of the lims infrared monitor of the stratosphere data was processed at 10 pressure levels and correlations between various species have been performed. The Venus Atmospheric Drag model was modified taking into account recent investigations on the Venus thermosphere and the resulting model was considered for incorporation into the Venus International Reference Atmosphere.

Nicholson, J.↗
DOE OSTI2025

Revealing Coexisting Cu0–Cu+ Sites in Cu3N Nanoensembles for Selective CC Coupling of CO2 Under Low Overpotential

To address a long-existing debate on what copper species are responsible for efficient CC coupling, especially ethanol formation, in electrochemical CO2 reduction reaction, herein, a comprehensive study using Cu3N nanocubes with a uniform size and shape, alongside a single crystalline phase is reported. The Cu3N nanoensemble electrode has a remarkable Faradaic efficiency (FE) of 64% for ethanol production at a relatively low potential of -0.6 V versus reversible hydrogen electrode. Through in-operando X-ray absorption spectroscopy study, a dynamic phase evolution that directly correlates with changes in FE across varying applied potentials is observed. Notably, the nanoensemble with a composition of ≈71% Cu+ and 29% Cu0 is identified as being selective for ethanol formation at the low overpotential. Conversely, a predominantly metallic Cu phase formed at potentials more negative than -0.6 V favors the hydrogen evolution reaction. Density functional theory calculations at the Cu3N-Cu interface substantiate that the coexistence of Cu0-Cu+ not only energetically favors the ethanol reaction pathway but also destabilizes the intermediates for ethylene pathway.

*CH-CHO as an intermediate for ethanol production↗
NASA NTRS2010

Low Speed and High Speed Correlation of SMART Active Flap Rotor Loads

Measured, open loop and closed loop data from the SMART rotor test in the NASA Ames 40- by 80- Foot Wind Tunnel are compared with CAMRAD II calculations. One open loop high-speed case and four closed loop cases are considered. The closed loop cases include three high-speed cases and one low-speed case. Two of these high-speed cases include a 2 deg flap deflection at 5P case and a test maximum-airspeed case. This study follows a recent, open loop correlation effort that used a simple correction factor for the airfoil pitching moment Mach number. Compared to the earlier effort, the current open loop study considers more fundamental corrections based on advancing blade aerodynamic conditions. The airfoil tables themselves have been studied. Selected modifications to the HH-06 section flap airfoil pitching moment table are implemented. For the closed loop condition, the effect of the flap actuator is modeled by increased flap hinge stiffness. Overall, the open loop correlation is reasonable, thus confirming the basic correctness of the current semi-empirical modifications; the closed loop correlation is also reasonable considering that the current flap model is a first generation model. Detailed correlation results are given in the paper.

Kottapalli, Sesi B. R.↗
DOE OSTI2024

The Role of Data Filtering in Open Source Software Ranking and Selection

Faced with more than 100M open source projects, a more manageable small subset is needed for most empirical investigations. More than half of the research papers in leading venues investigated filtering projects by some measure of popularity with explicit or implicit arguments that unpopular projects are not of interest, may not even represent "real" software projects, or that less popular projects are not worthy of study. However, such filtering may have enormous effects on the results of the studies if and precisely because the sought-out response or prediction is in any way related to the filtering criteria.This paper exemplifies the impact of this common practice on research outcomes, specifically how filtering of software projects on GitHub based on inherent characteristics affects the assessment of their popularity. Using a dataset of over 100,000 repositories, we used multiple regression to model the number of stars -a commonly used proxy for popularity- based on factors such as the number of commits, the duration of the project, the number of authors and the number of core developers. Our control model included the entire dataset, while a second filtered model considered only projects with ten or more authors. The results indicated that while certain characteristics of the repository consistently predict popularity, the filtering process significantly alters the relationships between these characteristics and the response. We found that the number of commits exhibited a positive correlation with popularity in the control sample but showed a negative correlation in the filtered sample. These findings highlight the potential biases introduced by data filtering and emphasize the need for careful sample selection in empirical research of mining software repositories. We recommend that empirical work should either analyze complete datasets such as World of Code, or employ stratified random sampling from a complete dataset to ensure that filtering is not biasing the results.

Malviya Thakur, Addi↗
DOE OSTI2025

Scanning Transmission Electron Microscopy–Atom Probe Tomography Correlative Analysis for the Characterization of Solute-defect Interactions

Atom probe tomography (APT) and (scanning) transmission electron microscopy ((S)TEM) are complementary techniques that provide spatially resolved chemical and structural information at the atomic scale. Here, in this study, we employ two different STEM/APT correlative analysis methods to investigate Cr segregation at dislocation loops in ultra-high purity Fe–Cr alloys. APT needles for the correlative analysis were extracted either from bulk material or from thinned TEM lamellae. STEM analysis was used to determine the Burgers vectors of ion-irradiation-induced dislocation loops, while APT reconstruction of the same region revealed the Cr segregation to these loops. We extended the g•b = 0 invisibility criterion of dislocation loops from TEM mode in a lamella to STEM mode in a needle-shaped specimen. STEM and APT analysis on the same needle provide straightforward correlative analysis, although it is limited by a small observation volume. In contrast, iterative STEM analysis of TEM lamellae, followed by the selective extraction of specific regions of interest for APT analysis, expands the observation area by up to 100 times but requires additional time-consuming steps for APT needle extraction from the lamellae.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Investigation of glass-ceramic lithium thiophosphate solid electrolytes using NMR and neutron scattering

Solid-state Li batteries require solid electrolytes which have high Li+ conductivity and good chemical/mechanical compatibility with Li metal anodes and high energy cathodes. Structure/function correlations which relate local bonding to macroscopic properties are needed to guide development of new solid electrolyte materials. This study combines diffraction measurements with solid-state nuclear magnetic resonance spectroscopy (ssNMR) and neutron pair distribution function (nPDF) analysis to probe the short-range vs. long-range structure of glass-ceramic Li 3 PS 4 -based solid electrolytes. Here, we demonstrate how different synthesis conditions (e.g., solvent selection and thermal processing) affect the resulting polyanionic network. More specifically, structures with high P coordination numbers (e.g., PS 4 3– and P 2 S 7 4– ) correlate with higher Li + mobility compared to other polyanions (e.g., (PS 3 ) n n– chains and P 2 S 6 4– ). Overall, this work demonstrates how ssNMR and nPDF can be used to draw key structure/function correlations for solid-state superionic conductors.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Comet nongravitational forces and meteoritic impacts

We have considered those comets whose original orbits have been determined to be hyperbolic when only planetary perturbations are accounted for. It is found that formally unbound incident trajectories correlate most confidently with orbits that have small perihelion distances and move in a retrograde sense relative to planetary motion. Arguments are presented that these results are not due to measurement error or to selection effects. We conclude that the phenomenon is attributable to enhanced volatility leading to abnormally large nongravitational forces. Since the effect is absent in the prograde small-perihelia population, increased insolation is not the sole explanation. It is suggested that the significance of the retrograde correlation is connected with a larger energy of relative motion between retrograde comets and a population of prograde ecliptic meteoroids which impact the comet mantle exposing the underlying volatiles. The subsequent enhanced outgassing is the cause of the larger nongravitational forces.

Matese, John J.↗
DOE OSTI2022

Quantitative Stable-Isotope Probing (qSIP) with Metagenomics Links Microbial Physiology and Activity to Soil Moisture in Mediterranean-Climate Grassland Ecosystems

The growth and physiology of soil microorganisms, which play vital roles in biogeochemical cycling, are shaped by both current and historical soil environmental conditions. Here, we developed and applied a genome-resolved metagenomic implementation of quantitative stable isotope probing (qSIP) with an H 2 18 O labeling experiment to identify actively growing soil microorganisms and their genomic capacities. qSIP enabled measurement of taxon-specific growth because isotopic incorporation into microbial DNA requires production of new genome copies. We studied three Mediterranean grassland soils across a rainfall gradient to evaluate the hypothesis that historic precipitation levels are an important factor controlling trait selection. We used qSIP-informed genome-resolved metagenomics to resolve the active subset of soil community members and identify their characteristic ecophysiological traits. Higher year-round precipitation levels correlated with higher activity and growth rates of flagellar motile microorganisms. In addition to heavily isotopically labeled bacteria, we identified abundant isotope-labeled phages, suggesting phage-induced cell lysis likely contributed to necromass production at all three sites. Further, there was a positive correlation between phage activity and the activity of putative phage hosts. Contrary to our expectations, the capacity to decompose the diverse complex carbohydrates common in soil organic matter or oxidize methanol and carbon monoxide were broadly distributed across active and inactive bacteria in all three soils, implying that these traits are not highly selected for by historical precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods

Copper (Cu) remains the most efficacious electrocatalyst for electrochemical CO 2 reduction (CO 2 R). Its activity and selectivity are highly facet-dependent. We recently examined the commonly proposed rate-limiting CO hydrogenation step on Cu(111) via embedded correlated wavefunction (ECW) theory and demonstrated that only this higher-level theory yields predictions consistent with potential-dependent experimental kinetics. Here, to understand the differing activities of Cu(111) and Cu(100) in catalyzing CO 2 R, we explore CO hydrogenation on Cu(100) using ECW theory. We predict that the preferred pathway involves the reduction of adsorbed CO (*CO) to *COH via proton-coupled electron transfer (PCET) at working potentials, although *CHO also may form with a kinetically accessible but higher barrier. In contrast, our earlier work on Cu(111) concluded that *COH and *CHO formation via PCET are equally feasible. Furthermore, this work illustrates one possible origin of the facet dependence of CO 2 R mechanisms and products on Cu electrodes and sheds light on how the selectivity of CO 2 R electrocatalysts can be controlled by the surface morphology.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Unraveling Site Selective Magnetic Properties of Cobalt Sites in Critical Elements Lean RE(TM)5 Magnet Materials

We report here our discovery of crystallographic and interstitial sites and onsite electron correlation propelled intrinsic and derived permanent magnetic properties of critical elements lean RE(TM) 5 (RE = La, Ce and TM = Fe, Co) magnet materials. A full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) is used to investigate and analyze the electronic structure and magnetism of these RE(TM) 5 type structures. To better correlate the experimental results, the effective Coulomb (U) and exchange (J) interactions (Hubbard parameters) are crucial at the transition metal sites. Results show that the main propeller of magnetic anisotropy in these compounds is the cobalt atoms at the 2c sites not the 3g sites. This site-specific property and site preference energetics are used to replace 3g sites with non-critical elements such as iron that exhibits a larger magnetic moment. Based on this strategic replacement, we predict two new compounds that have a larger hardness parameter with a relatively large energy product due to the atomic dilution caused by interstitial addition of nitrogen in the compounds: CeCo 2 Fe 3 N 2 and LaCo 2 Fe 3 N 2 .

Rare-earths↗