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Results for “determining the coordination number”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

An antenna system for the microwave limb sounder

The results of an initial design study to determine a suitable antenna system for the Microwave Limb Sounder experiment are presented. The resulting antenna system consisting of a parabolic cylinder fed by a number of Gregorian subreflectors is described and estimates of achievable antenna beamwidths and beam efficiencies are made. A short analysis is presented which yields expressions for the subreflector coordinates which can be implemented into existing programs for future antenna design and evaluation.

Gustincic, J. J.↗
NASA NTRS1990

A spherical harmonics method for asteroid pole determination

A new and general method is presented for determining pole orientations of unresolved solar system bodies that exhibit brightness variation with rotation. The accuracy of the method is limited only by the number of available apparitions, which imposes the degree where the Legendre expansion must be truncated. It is shown that power spectra of lightcurves provide enough information to extract pole coordinates from the data, independent of body shape and albedo variegation. The method has been tested using several computer-generated synthetic light-curves, and the accuracy is found to be about 5 deg in both the longitude and latitude of the pole, which is considerably better than that obtained from the standard triaxial ellipsoid model. Finally, the new spherical harmonics method has been applied to six well-observed asteroids: 16 Psyche, 22 Kalliope, 39 Laetitia, 44 Nysa, 45 Eugenia, and 349 Dembowska.

Lumme, K.↗
DOE OSTI2021

Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure

High-alumina containing high-level waste (HLW) will be vitrified at the Waste Treatment Plant at the Hanford Site. The resulting glasses, high in alumina, will have distinct composition-structure-property (C-S-P) relationships compared to previously studied HLW glasses. These C-S-P relationships determine the processability and product durability of glasses and therefore must be understood. The main purpose of this study is to understand the detailed structural changes caused by Al:Si and (Al+Na):Si substitutions in a simplified nuclear waste model glass (ISG, International Simple Glass) by combining experimental structural characterizations and molecular dynamics (MD) simulations. The structures of these two series of glasses were characterized by neutron total scattering and 27Al, 23Na, 29Si, and 11B solid-state nuclear magnetic resonance (NMR) spectroscopy. Additionally, MD simulations were used to generate atomistic structural models of the borosilicate glasses and simulation results were validated by the experimental structural data. Short-range (e.g., bond distance, coordination number, etc.) and medium-range (e.g., oxygen speciation, network connectivity, polyhedral linkages) structural features of the borosilicate glasses were systematically investigated as a function of the degree of substitution. The results show that bond distance and coordination number of the cation-oxygen pairs are relatively insensitive to Al:Si and (Al+Na):Si substitutions with the exception of the B-O pair. Additionally, the Al:Si substitution results in an increase of tri-bridging oxygen species, while (Al+Na):Si substitution creates non-bridging oxygen species. Charge compensator preferences were found for Si-[NBO] (Na+), [3]B-[NBO] (Na+), [4]B (mostly Ca2+), [4]Al (nearly equally split Na+ and Ca2+), and [6]Zr (mostly Ca2+). The network former-BO-network former linkages preferences were also tabulated; Si-O-Al and Al-O-Al were preferred at the expense of lower Si-O-[3]B and [3]B-O-[3]B linkages. These results provide insights on the structural origins of property changes such as glass transition temperature caused by the substitutions, providing a basis for future improvements of theoretical and computer simulation models.

Lu, Xiaonan↗
NASA NTRS2003

Stage Separation Wind Tunnel Tests of a Generic Two-Stage-to-Orbit Launch Vehicle

In support of NASA s Space Launch Initiative Program, stage separation wind tunnel tests of a generic two-stage-to-orbit (TSTO) launch vehicle were conducted to determine the interference aerodynamic forces and moments and to determine the proximity flow environment. The tests were conducted in the NASA Marshall Space Flight Center s Aerodynamic Research Facility using a manual separation fixture for a Mach number range of 2.74 to 4.96 and separation distances up to 80 percent and 35 percent of the body length in the vehicle X and Z coordinates, respectively. For the TSTO bimese, winged-body vehicle configuration, both wing-to-wing and wing-to-fuselage configurations were tested. Individual-body force and moment, schlieren, and surface pressure data were acquired. The results showed that the proximity aerodynamics were dominated by complex bow shock interactions, and that he booster was statically unstable at several separation positions. As compared to the isolated body, the proximity normal force change with pitch angle was found to be nearly the same, and the proximity axial force increased, in general, by 3% for both bodies.

Bordelon, Wayne J., Jr.↗
DOE OSTI2022

Z-Contrast Enhancement in Au–Pt Nanocatalysts by Correlative X-ray Absorption Spectroscopy and Electron Microscopy: Implications for Composition Determination

The properties of bimetallic nanoparticles (BNPs) vary widely as a function of their composition and size distributions. X-ray absorption fine structure analysis is commonly used to characterize their structure, but its application to elements that are close to each other in the periodic table is hampered by poor Z-contrast. For this study, we trained an artificial neural network to recognize the partial coordination numbers in AuPt NPs synthesized via peptide templating using their X-ray absorption near-edge structure spectra. This approach, combined with scanning transmission electron microscopy analysis, revealed unique details of this prototype catalytic system that has different forms of heterogeneities at both the intra- and inter-particle levels. Our method based on the enhancement of Z-contrast of metal species will have implications for compositional studies of BNPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Active learning of ternary alloy structures and energies

Abstract Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner. Here, we combine active learning with a dropout graph convolutional network (dGCN) as a surrogate model to explore the complex materials space of high-entropy alloys (HEAs). We train the dGCN on the formation energies of disordered binary alloy structures in the Pd-Pt-Sn ternary alloy system and improve predictions on ternary structures by performing reduced optimization of the formation free energy, the target property that determines HEA stability, over ensembles of ternary structures constructed based on two coordinate systems: (a) a physics-informed ternary composition space, and (b) data-driven coordinates discovered by the Diffusion Maps manifold learning scheme. Both reduced optimization techniques improve predictions of the formation free energy in the ternary alloy space with a significantly reduced number of DFT calculations compared to a high-fidelity model. The physics-based scheme converges to the target property in a manner akin to a depth-first strategy, whereas the data-driven scheme appears more akin to a breadth-first approach. Both sampling schemes, coupled with our acquisition function, successfully exploit a database of DFT-calculated binary alloy structures and energies, augmented with a relatively small number of ternary alloy calculations, to identify stable ternary HEA compositions and structures. This generalized framework can be extended to incorporate more complex bulk and surface structural motifs, and the results demonstrate that significant dimensionality reduction is possible in thermodynamic sampling problems when suitable active learning schemes are employed.

Chemistry↗
DOE OSTI2022

Radar Retrieval Evaluation and Investigation of Dendritic Growth Layer Polarimetric Signatures in a Winter Storm

Abstract This study evaluates ice particle size distribution and aspect ratio φ Multi-Radar Multi-Sensor (MRMS) dual-polarization radar retrievals through a direct comparison with two legs of observational aircraft data obtained during a winter storm case from the Investigation of Microphysics and Precipitation for Atlantic Coast-Threatening Snowstorms (IMPACTS) campaign. In situ cloud probes, satellite, and MRMS observations illustrate that the often-observed K dp and Z DR enhancement regions in the dendritic growth layer can either indicate a local number concentration increase of dry ice particles or the presence of ice particles mixed with a significant number of supercooled liquid droplets. Relative to in situ measurements, MRMS retrievals on average underestimated mean volume diameters by 50% and overestimated number concentrations by over 100%. IWC retrievals using Z DR and K dp within the dendritic growth layer were minimally biased relative to in situ calculations where retrievals yielded −2% median relative error for the entire aircraft leg. Incorporating φ retrievals decreased both the magnitude and spread of polarimetric retrievals below the dendritic growth layer. While φ radar retrievals suggest that observed dendritic growth layer particles were nonspherical (0.1 ≤ φ ≤ 0.2), in situ projected aspect ratios, idealized numerical simulations, and habit classifications from cloud probe images suggest that the population mean φ was generally much higher. Coordinated aircraft radar reflectivity with in situ observations suggests that the MRMS systematically underestimated reflectivity and could not resolve local peaks in mean volume diameter sizes. These results highlight the need to consider particle assumptions and radar limitations when performing retrievals. significance statement Developing snow is often detectable using weather radars. Meteorologists combine these radar measurements with mathematical equations to study how snow forms in order to determine how much snow will fall. This study evaluates current methods for estimating the total number and mass, sizes, and shapes of snowflakes from radar using images of individual snowflakes taken during two aircraft legs. Radar estimates of snowflake properties were most consistent with aircraft data inside regions with prominent radar signatures. However, radar estimates of snowflake shapes were not consistent with observed shapes estimated from the snowflake images. Although additional research is needed, these results bolster understanding of snow-growth physics and uncertainties between radar measurements and snow production that can improve future snowfall forecasting.

Meteorology & Atmospheric Sciences↗
DOE OSTI2026

The Stability of Nd Hydroxyl Complexes at Near Neutral to Alkaline pH from 25 to 75 °C: Implications for Monazite Solubility in Hydrothermal Aqueous Fluids

Speciation of rare earth elements (REE) in aqueous fluids controls their mobilization during fluid-rock interaction. Thermodynamic modeling provides important insights into the factors controlling REE mobility and fractionation in aqueous fluids, in which aqueous REE hydroxyl complexes are particularly important across a broad pH range. However, the stability of these REE hydroxyl complexes remains poorly determined due to limited experimental data above ambient temperature. In this work, UV–vis spectrophotometry experiments were conducted to determine the cumulative hydrolysis constants for neodymium (Nd) from 25 to 75 °C in near-neutral to alkaline solutions. The color indicator m -cresol purple was used to determine in situ pH. Alkaline NaOH-bearing aqueous solutions were doped with varying initial Nd concentrations (0 to ∼0.155 mmol/kg), which resulted in the release of protons (H + ) and pH decrease during hydrolysis of Nd 3+ according to Nd 3+ + n H 2 O = Nd(OH) n 3– n + H + . The average OH – ligand number coordinated to Nd 3+ was found to increase from 1.0 to 1.6 at 25 °C and from 1.2 to 2.8 at 75 °C over a pH range from 6.3 to 9.0. The measured speciation shows an increased predominance of Nd(OH) 3 0 over the Nd(OH) 2 + and Nd(OH) 2+ species with increased temperature and pH. The increasing cumulative formation constants (log*β° n , n = 1 to 3) retrieved from 25 to 75 °C differ by 0.1 to 1.9 logarithmic units in comparison to existing thermodynamic databases. These updated thermodynamic data have important implications for geochemical modeling of the speciation of Nd hydroxyl complexes and the solubility of monazite as a function of pH.

58 GEOSCIENCES↗
NASA NTRS1972

Inviscid surface streamlines and heat transfer on shuttle-type configurations.

A method is developed which calculates laminar, transitional, and turbulent heating rates on arbitrary blunt-nosed three-dimensional bodies at angle of attack in hypersonic flow. The geometry of the body may be specified analytically, or generated from a doubly cubic spline fit to coordinate points. Inviscid surface streamlines are calculated from Euler's equation using a prescribed pressure distribution. Laminar and turbulent heating rates are determined along a streamline by applying the axisymmetric analog to solutions of the axisymmetric boundary-layer equations. The location of the transition region may be specified optionally by geometric location, momentum thickness Reynolds number, or integrated unit Reynolds number along a streamline. Transitional heating rates are then calculated as a weighted average of the local laminar and turbulent values. Either ideal gas or equilibrium air properties may be used.

Dejarnette, F. R.↗
NASA NTRS1981

MAGSAT: Vector magnetometer absolute sensor alignment determination

A procedure is described for accurately determining the absolute alignment of the magnetic axes of a triaxial magnetometer sensor with respect to an external, fixed, reference coordinate system. The method does not require that the magnetic field vector orientation, as generated by a triaxial calibration coil system, be known to better than a few degrees from its true position, and minimizes the number of positions through which a sensor assembly must be rotated to obtain a solution. Computer simulations show that accuracies of better than 0.4 seconds of arc can be achieved under typical test conditions associated with existing magnetic test facilities. The basic approach is similar in nature to that presented by McPherron and Snare (1978) except that only three sensor positions are required and the system of equations to be solved is considerably simplified. Applications of the method to the case of the MAGSAT Vector Magnetometer are presented and the problems encountered discussed.

Acuna, M. H.↗
NASA NTRS2015

The Global Exploration Roadmap: Opportunities for Lunar Science

The Global Exploration Roadmap (GER) has been developed by the International Space Exploration Coordination Group (ISECG comprised of 14 space agencies) to define various pathways to getting humans beyond low Earth orbit and eventually to Mars. Such pathways include visiting asteroids or the Moon before going on to Mars. This document has been written at a very high level and many details are still to be determined. However, a number of important papers regarding international space exploration can form a basis for this document.This poster will focus on developing the Lunar Vicinity scenario by adding detail via mapping a number of recent reportsdocuments into the GER. The documents highlighted here are in no way meant to be all encompassing and other documents can and should be added, (e.g., the JAXA Space Exploration Roadmap). This exercise is intended to demonstrate that existing documents can be mapped into the GER despite the major differences in granularity, and that this mapping is a way to promote broader national and international buy-in to the Lunar Vicinity scenario.The documents used here are: the Committee on Space Research (COSPAR) Panel on Exploration report on developing a global space exploration program, the Strategic Knowledge Gaps (SKGs) report from the Lunar Exploration Analysis Group (LEAG), the Lunar Exploration Roadmap developed by LEAG, the National Research Council report Scientific Context for the Exploration of the Moon (SCEM), and two journal articles, the scientific rationale for resuming lunar surface exploration, and the astrobiological benefits of human space exploration.In addition, the ISECG is in the process of developing a Science White Paper (SWP) to accompany the next edition of the GER, due in late 2016. The SWP will be an important tool to communicate science which will be able to be accomplished at human exploration destinations to policymakers. This abstract will discuss the process of developing this SWP and ways in which the global science community can become engaged in its development.

Schmidt, Gregory↗
NASA NTRS2014

Developing the “Lunar Vicinity” Scenario of the Global Exploration Roadmap

The Global Exploration Roadmap (GER) has been developed by the International Space Exploration Coordination Group (ISECG – comprised of 14 space agencies) to define various pathways to getting humans beyond low Earth orbit and eventually to Mars. Such pathways include visiting asteroids or the Moon before going on to Mars. This document has been written at a very high level and many details are still to be determined. However, a number of important papers regarding international space exploration can form a basis for this document.

Global↗
DOE OSTI2023

Spatio-Temporal Surrogates for Interaction of a Jet with High Explosives: Part II - Clustering Extremely High-Dimensional Grid-Based Data

Building an accurate surrogate model for the spatio-temporal outputs of a computer simulation is a challenging task. A simple approach to improve the accuracy of the surrogate is to cluster the outputs based on similarity and build a separate surrogate model for each cluster. This clustering is relatively straightforward when the output at each time step is of moderate size. However, when the spatial domain is represented by a large number of grid points, numbering in the millions, the clustering of the data becomes more challenging. In this report, we consider output data from simulations of a jet interacting with high explosives. These data are available on spatial domains of different sizes, at grid points that vary in their spatial coordinates, and in a format that distributes the output across multiple files at each time step of the simulation. We first describe how we bring these data into a consistent format prior to clustering. Borrowing the idea of random projections from data mining, we reduce the dimension of our data by a factor of thousand, making it possible to use the iterative k-means method for clustering. We show how we can use the randomness of both the random projections, and the choice of initial centroids in k-means clustering, to determine the number of clusters in our data set. Our approach makes clustering of extremely high dimensional data tractable, generating meaningful cluster assignments for our problem, despite the approximation introduced in the random projections.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantifying a partial polyamorphic transition in a cerium-based metallic glass during cooling

Cerium-based metallic glasses are prototype polyamorphous systems with pressure-induced polyamorphic transitions extensively reported. Cooling typically has a similar effect on materials as compression with regard to reducing volume. However, previous studies show dramatically different behavior of Ce-based metallic glasses between cooling and compression, whose origin remains unclear. Here, using in situ low-temperature synchrotron high-energy x-ray diffraction, the structural evolution of a Ce68Al10Cu20Co2 metallic glass is accurately determined and analyzed by a structure factor and a reduced pair distribution function (PDF) during cooling from 298 to 83 K. An unusually large linear thermal expansion coefficient is revealed, which is associated with both continuous but inconsistent structural changes between the two subpeaks of the first atomic shell in terms of average bond lengths and coordination numbers. These phenomena are suggested to be attributed to a gradual 4f electron delocalization of only a minimal amount (∼2.6% at 83 K) of Ce atoms by quantitative analysis of the PDF data. However, a previously expected global polymorphic transition from a low-density amorphous state to a high-density amorphous state with an abrupt volume collapse is not observed. Moreover, electrical resistivity also shows a continuous increase during cooling without any sharp change. It is clarified that cryogenic temperatures could facilitate but are not powerful enough alone to trigger a global polymorphic transition in the Ce68Al10Cu20Co2 metallic glass, suggesting a wide distribution of its local atomic environment.

Chen, Zhi↗
NASA NTRS1971

Oxidation state of iron in plagioclase from lunar basalts.

Determination of the oxidation state of iron in the plagioclase from the coarse-grained basalts 10044 and 12021, using Mossbauer spectroscopy. The location of iron in the crystal structure was also investigated. The spectra show that iron is in the high-spin ferrous state, and they located at least two distinct positions with different coordination numbers. Some excess resonant absorption is probably due to Fe(3+), although the Fe(3+) doublet could not be positively resolved.

Hafner, S. S.↗
NASA NTRS1983

Convair 990 transonic flow-field simulation about the forward fuselage

A three-dimensional, viscous flow code was used to calculate the transonic flow about the forebody of the Convair CV-990 (Galileo II) research aircraft stationed at NASA Ames Research Center. The computations were used to determine the location for a differential pressure system. In addition, attitude sensor placements were verified. These instruments comprise a meteorological measurement system, which will be used for global determination of three-dimensional wind data. The code solves the thin layer form of the Reynolds-averaged Navier-Stokes equations using an implicit numerical procedure. The governing equations are written in a generalized, nonorthogonal coordinate system, and are cast in a strong conservation law form. Laminar boundary layer results are presented for free stream Mach number of 0.8 and angles of attack of zero and 2 deg. Use of this computational tool reduced the development time for the location of the sensors and aided in the optimal placement on the aircraft of these devices.

Chaussee, D. S.↗
NASA NTRS2021

IFAR Liner Benchmark Challenge #1 - DLR Impedance Eduction of Uniform and Axially Segmented Liners and Comparison with NASA Results

This paper presents the contribution from the German Aerospace Center (DLR) to the first liner benchmark challenge under the framework of the International Forum for Aviation Research (IFAR).Therefore, two sets of acoustically damping wall treatment, called ’liner samples’, have been produced by additive manufacturing based on the design data provided by NASA coordinating this benchmark. These liner samples have been integrated and acoustically characterized in the liner flow test facility DUCT-R at DLR Berlin as well as in the liner flow test facility GFIT at NASA Langley. Besides the dissipation coefficients and the axial pressure profiles, the liner wall impedance was educed by first determining the axial wave numbers and then applying a straightforward method based on the one-dimensional Convected Helmholtz Equation. Finally, the comparison of the liner impedance values to the NASA results show a fairly good agreement.

liner characterization↗
NASA NTRS2004

Overcoming Communication Restrictions in Collectives

Many large distributed system are characterized by having a large number of components (eg., agents, neurons) whose actions and interactions determine a %orld utility which rates the performance of the overall system. Such collectives are often subject to communication restrictions, making it difficult for components which try to optimize their own private utilities, to take actions that also help optimize the world utility. In this article we address that coordination problem and derive four utility functions which present different compromises between how aligned a component s private utility is with the world utility and how readily that component can determine the actions that optimize its utility. The results show that the utility functions specifically derived to operate under communication restrictions outperform both traditional methods and previous collective-based methods by up to 75%.

Tumer, Kagan↗