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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Microstructural Characterization of Metal Foams: An Examination of the Applicability of the Theoretical Models for Modeling Foams

Establishing the geometry of foam cells is useful in developing microstructure-based acoustic and structural models. Since experimental data on the geometry of the foam cells are limited, most modeling efforts use the three-dimensional, space-filling Kelvin tetrakaidecahedron. The validity of this assumption is investigated in the present paper. Several FeCrAlY foams with relative densities varying between 3 and 15 percent and cells per mm (c.p.mm.) varying between 0.2 and 3.9 c.p.mm. were microstructurally evaluated. The number of edges per face for each foam specimen was counted by approximating the cell faces by regular polygons, where the number of cell faces measured varied between 207 and 745. The present observations revealed that 50 to 57 percent of the cell faces were pentagonal while 24 to 28 percent were quadrilateral and 15 to 22 percent were hexagonal. The present measurements are shown to be in excellent agreement with literature data. It is demonstrated that the Kelvin model, as well as other proposed theoretical models, cannot accurately describe the FeCrAlY foam cell structure. Instead, it is suggested that the ideal foam cell geometry consists of 11 faces with 3 quadrilateral, 6 pentagonal faces and 2 hexagonal faces consistent with the 3-6-2 cell.

Raj, S. V.↗
NASA NTRS2011

Microstructural Characterization of Metal Foams: An Examination of the Applicability of the Theoretical Models for Modeling Foams

Establishing the geometry of foam cells is useful in developing microstructure-based acoustic and structural models. Since experimental data on the geometry of the foam cells are limited, most modeling efforts use an idealized three-dimensional, space-filling Kelvin tetrakaidecahedron. The validity of this assumption is investigated in the present paper. Several FeCrAlY foams with relative densities varying between 3 and 15 percent and cells per mm (c.p.mm.) varying between 0.2 and 3.9 c.p.mm. were microstructurally evaluated. The number of edges per face for each foam specimen was counted by approximating the cell faces by regular polygons, where the number of cell faces measured varied between 207 and 745. The present observations revealed that 50 to 57 percent of the cell faces were pentagonal while 24 to 28 percent were quadrilateral and 15 to 22 percent were hexagonal. The present measurements are shown to be in excellent agreement with literature data. It is demonstrated that the Kelvin model, as well as other proposed theoretical models, cannot accurately describe the FeCrAlY foam cell structure. Instead, it is suggested that the ideal foam cell geometry consists of 11 faces with three quadrilateral, six pentagonal faces and two hexagonal faces consistent with the 3-6-2 Matzke cell. A compilation of 90 years of experimental data reveals that the average number of cell faces decreases linearly with the increasing ratio of quadrilateral to pentagonal faces. It is concluded that the Kelvin model is not supported by these experimental data.

Raj, S. V.↗
NASA NTRS2011

Corrigendum to "Microstructural Characterization of Metal Foams: An Examination of the Applicability of the Theoretical Models for Modeling Foams"

Establishing the geometry of foam cells is useful in developing microstructure-based acoustic and structural models. Since experimental data on the geometry of the foam cells are limited, most modeling efforts use an idealized three-dimensional, space-filling Kelvin tetrakaidecahedron. The validity of this assumption is investigated in the present paper. Several FeCrAlY foams with relative densities varying between 3 and 15% and cells per mm (c.p.mm.) varying between 0.2 and 3.9 c.p.mm. were microstructurally evaluated. The number of edges per face for each foam specimen was counted by approximating the cell faces by regular polygons, where the number of cell faces measured varied between 207 and 745. The present observations revealed that 50-57% of the cell faces were pentagonal while 24-28% were quadrilateral and 15-22% were hexagonal. The present measurements are shown to be in excellent agreement with literature data. It is demonstrated that the Kelvin model, as well as other proposed theoretical models, cannot accurately describe the FeCrAlY foam cell structure. Instead, it is suggested that the ideal foam cell geometry consists of 11 faces with 3 quadrilateral, 6 pentagonal faces and 2 hexagonal faces consistent with the 3-6-2 Matzke cell

Raj. Sai V.↗
NASA NTRS2013

Analysis of a Hybrid Wing Body Center Section Test Article

The hybrid wing body center section test article is an all-composite structure made of crown, floor, keel, bulkhead, and rib panels utilizing the Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) design concept. The primary goal of this test article is to prove that PRSEUS components are capable of carrying combined loads that are representative of a hybrid wing body pressure cabin design regime. This paper summarizes the analytical approach, analysis results, and failure predictions of the test article. A global finite element model of composite panels, metallic fittings, mechanical fasteners, and the Combined Loads Test System (COLTS) test fixture was used to conduct linear structural strength and stability analyses to validate the specimen under the most critical combination of bending and pressure loading conditions found in the hybrid wing body pressure cabin. Local detail analyses were also performed at locations with high stress concentrations, at Tee-cap noodle interfaces with surrounding laminates, and at fastener locations with high bearing/bypass loads. Failure predictions for different composite and metallic failure modes were made, and nonlinear analyses were also performed to study the structural response of the test article under combined bending and pressure loading. This large-scale specimen test will be conducted at the COLTS facility at the NASA Langley Research Center.

Wu, Hsi-Yung T.↗
NASA NTRS2018

Experimentation to Understand Planet and Proto-Planet Formation

Experimental petrology has placed constraints on a wide variety of nebular and planet formation processes such as chondrule formation, CAI (Calcium-Aluminum-rich Inclusions) crystallization, asteroid magmatism, mantle melting, core formation, element partitioning related to radiogenic isotopes and heat production. Although great progress has been made, there remain several key problems where more data are required to constrain modelling, both empirical and thermodynamics-based. Here I will focus on several areas with implications for meteoritics and planetary science, including systems of low fO2 (Oxygen fugacity), constructing models that include both metal and silicate for mantle melting and differentiation, high pressure phase equilibria relevant to full range of silicate mantles, and core-mantle equilibria where H and O are specified, and their effects are measured.

Righter, K.↗
NASA NTRS2024

Input Waste Stream Modeling for Trash Management, Recycling, and Manufacturing Processes

Astronaut waste is an important aspect of the planning and execution of long-term crewed missions, especially to the Moon and Mars. However, as new technologies arise and mission planning evolves, the projected composition of the waste similarly evolves. This poses a problem for researchers who are investigating various approaches to mitigating crew waste, since the investigation of each new waste-mitigation technology typically uses a static waste composition that is based on a simulant developed at the time of the research; several such waste simulants have been developed over recent years. To mitigate the ‘moving target’ aspect of crew waste composition and use, researchers at NASA KSC have developed a computational tool wherein researchers can adjust the composition of the crew waste, as well as other important parameters such as crew size, mission duration, and waste mitigation method (e.g., incineration, compaction, jettison, etc.). The computational tool then returns important mission metrics such as waste-related mass reduction, power consumed, water produced or consumed, elemental mass balance, and available feedstock for in-space manufacturing (ISM) applications. This tool can then be used to adjust aspects of a waste model (e.g., removal of metal aluminum (Al) for ISM applications) and determine an associated set of metrics in order to inform mission planning.

Ray Pitts↗
DOE OSTI2020

Catalytic properties of model supported nanoparticles

Nanoparticles of late transition metals are used as catalysts and electrocatalysts for industrial chemical reactions that produce fuels, convert chemical energy to electricity and clean up pollution associated with the generation and use of these fuels. For such applications, metals are usually bonded onto the surfaces of oxide or carbon support materials. To provide the energy needed for sustained economic development, we must develop new and improved solid catalysts and electrocatalysts for a variety of reactions that take better advantage of traditional and alternate energy sources (solar, wind, biomass, etc.) and avoid serious environmental problems. Additionally, since these metals are often expensive and in limited supply (e.g., Pt), we also need to develop catalysts that do not require precious metals. As a consequence, recent years have seen a dramatic increase in research aimed at providing the basic understanding needed to develop new and improved catalysts and electrocatalysts for a variety of reactions that involve nanoparticles of late transition metals supported on oxide or carbon materials. It is therefore timely to present a special issue that focusses on Catalytic Properties of Model Supported Nanoparticles. The collection highlights some of the most exciting new directions for research in this area, and provides in depth examples of some of the most cutting-edge methods, both experimental and theoretical, for studying this class of catalysts, which provide insights into structure, mechanisms, kinetics and energetics with unprecedented accuracy and detail. Finally, as Guest Editors, we present below a few of the many excellent papers published in the collection.

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

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

The new LOGKPREDICT program integrates HostDesigner molecular design software with the machine learning (ML) program Chemprop. By supplying HostDesigner with predicted log K values, LOGKPREDICT enhances the computer-aided molecular design process by ranking ligands directly by metal–ligand binding strength. Harnessing reliable experimental data from a historic National Institute of Standards and Technology (NIST) database and data from the International Union of Pure and Applied Chemistry (IUPAC), we train message passing neural net algorithms. The multi-metal NIST-based ML model has a root mean square error (RMSE) of 0.629 ± 0.044 (R 2 of 0.960 ± 0.006), while two versions of lanthanide-only IUPAC-based ML models have, respectively, RMSE of 0.764 ± 0.073 (R 2 of 0.976 ± 0.005) and 0.757 ± 0.071 (R 2 of 0.959 ± 0.007). For relative log K predictions on an out-of-sample set of six ligands, demonstrating metal ion selectivity, the RMSE value reaches a commendably low 0.25. Here we showcase the use of LOGKPREDICT in identifying ligands with high selectivity for lanthanides in aqueous solutions, a finding supported by recent experimental evidence. We also predict new ligands yet to be verified experimentally. Therefore, our ML models implemented through LOGKPREDICT and interfaced with the ligand design software HostDesigner pave the way for designing new ligands with predetermined selectivity for competing metal ions in an aqueous solution.

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

Modeling Induction Stirring and Particle Tracking in Molten Uranium

Two independent numerical models have been developed to simulate the behavior of carbon impurities in molten uranium metal. Informed by experimental parameters, one model was created using the commercial software Star-CCM+ and compared with another developed using open-source codes, including OpenFOAM, Finite Element Method Magnetics (FEMM) and a First Passage Kinetic Monte Carlo (FPKMC) approach. The target experimental system features a 404g uranium metal charge containing an average carbon concentration of 139 ppm which was melted in a vacuum induction furnace at 1400° C then resolidified. The microstructures of the uranium and its impurities before and after melting have been characterized and reported separately. Prior to simulating the uranium-carbon system described, the numerical models were validated using a previously published nonradioactive experimental system to ensure agreement with expected output values. Focus has been placed on modeling velocity fields under induction stirring and impurity particle trajectories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Pd–Methyl Bond Energy─Property Correlations, Noncorrelations, Machine Learning Models, and Application to Polymerization Catalysis

Metal–carbon bonds are a key intermediate in a variety of homogeneous organometallic transformations and often determine the critical thermodynamics and kinetics of catalytic processes. Surprisingly, the influence of different ligands on metal–carbon bond strengths has been largely overlooked. Here, in this study, we evaluated nearly 700 experimental Pd–methyl complexes by calculating their bond dissociation energies using density functional theory (DFT) and compared these bond strengths to several fundamental molecular properties, and this revealed several surprising correlations and noncorrelations. Most surprising was that several fundamental properties, such as the bond length, bond force constant, and bond electron density, have no correlation with bond strength, despite these correlations often holding for main-group compounds. We were indeed able to identify key ligand-dependent chemical features/descriptors that provided a highly accurate machine learning model and provided insight into the general factors that control the Pd–carbon bond strength, such as radical delocalization and nucleophilicity. Insights gained from the Pd–Me bond energy analysis were then applied to CO migratory insertion steps that are part of copolymerization reactions.

binding energy↗
NASA NTRS1977

Charge-flow structures as polymeric early-warning fire alarm devices

The charge-flow transistor (CFT) and its applications for fire detection and gas sensing were investigated. The utility of various thin film polymers as possible sensing materials was determined. One polymer, PAPA, showed promise as a relative humidity sensor; two others, PFI and PSB, were found to be particularly suitable for fire detection. The behavior of the charge-flow capacitor, which is basically a parallel-plate capacitor with a polymer-filled gap in the metallic tip electrode, was successfully modeled as an RC transmission line. Prototype charge-flow transistors were fabricated and tested. The effective threshold voltage of this metal oxide semiconductor was found to be dependent on whether surface or bulk conduction in the thin film was dominant. Fire tests with a PFI-coated CFT indicate good sensitivity to smouldering fires.

Sechen, C. M.↗
NASA NTRS2005

A Model for Siderophile Element Distribution in Planetary Differentiation

Planetary differentiation begins with partial melting of small planetesimals. At low degrees of partial melting, a sulfur-rich liquid segregates by physical mechanisms including deformation-assisted porous flow. Experimental studies of the physical mechanisms by which Fe-S melts segregate from the silicate matrix of a molten H chondrite are part of a companion paper. Geochemical studies of these experimental products revealed that metallic liquids were in equilibrium with residual metal in the H chondrite matrix. This contribution explores the geochemical signatures produced by early stages of core formation. Particularly, low-degree partial melt segregation of Fe-S liquids leaves residual metal in the silicate matrix. Some achondrites appear to be residues of partial melting, e.g., ureilites, which are known to contain metal. The metal in these achondrites may show a distinct elemental signature. To quantify the effect of sulfur on siderophile element contents of residual metal we have developed a model based on recent parametrizations of equilibrium solid metal-liquid metal partitioning experiments.

Humayun, M.↗
DOE OSTI2020

Stellar population models based on the SDSS-IV MaStar library of stellar spectra – I. Intermediate-age/old models

ABSTRACT We use the first release of the SDSS/MaStar stellar library comprising ∼9000, high S/N spectra, to calculate integrated spectra of stellar population models. The models extend over the wavelength range 0.36–1.03 µm and share the same spectral resolution ($R\sim 1800$) and flux calibration as the SDSS-IV/MaNGA galaxy data. The parameter space covered by the stellar spectra collected thus far allows the calculation of models with ages and chemical composition in the range $\rm {\mathit{ t}\gt 200 \,Myr, -2 \lt = [Z/H] \lt = + 0.35}$, which will be extended as MaStar proceeds. Notably, the models include spectra for dwarf main-sequence stars close to the core H-burning limit, as well as spectra for cold, metal-rich giants. Both stellar types are crucial for modelling λ > 0.7 µm absorption spectra. Moreover, a better parameter coverage at low metallicity allows the calculation of models as young as 500 Myr and the full account of the blue horizontal branch phase of old populations. We present models adopting two independent sets of stellar parameters (Teff, log g, [Z/H]). In a novel approach, their reliability is tested ‘on the fly’ using the stellar population models themselves. We perform tests with Milky Way and Magellanic Clouds globular clusters, finding that the new models recover their ages and metallicities remarkably well, with systematics as low as a few per cent for homogeneous calibration sets. We also fit a MaNGA galaxy spectrum, finding residuals of the order of a few per cent comparable to the state-of-art models, but now over a wider wavelength range.

Maraston, C.↗
NASA NTRS2000

Critical Heat Flux in Pool Boiling on Metal-Graphite Composite Surfaces

A study is conducted on high heat-flux pool boiling of pentane on micro-configured composite surfaces. The boiling surfaces are copper-graphite (Cu-Gr) and aluminum-graphite (Al-Gr) composites with a fiber volume concentration of 50%. The micro-graphite fibers embedded in the matrix contribute to a substantial enhancement in boiling heat-transfer performance. Correlation equations are obtained for both the isolated and coalesced bubble regimes, utilizing a mathematical model based on a metal-graphite, two-tier configuration with the aid of experimental data. A new model to predict the critical heat flux (CHF) on the composites is proposed to explain the fundamental aspects of the boiling phenomena. Three different factors affecting the CHF are considered in the model. Two of them are expected to become the main agents driving vapor volume detachment under microgravity conditions, using the metal-graphite composite surfaces as the heating surface and using liquids with an unusual Marangoni effect as the working fluid.

Zhang, Nengli↗
DOE OSTI2025

Controlling Selective C–O and C–H Bond Scission of Methanol by Supporting Pt on TiN and Mo 2 N Model Surfaces and Powder Catalysts

Transition metal nitrides (TMNs) have been explored as effective supports for Pt due to their Pt-like electronic properties. However, there is a lack of fundamental understanding regarding the behavior of Pt on different TMNs (Pt/TMN). Herein two TMNs, Mo 2 N and TiN, were modified with Pt and compared using methanol decomposition as a probe reaction via both ultrahigh vacuum (UHV) studies on thin films and ambient-pressure batch reactor studies of powder catalysts. Temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS) measurements were conducted under UHV conditions with Mo 2 N and TiN thin films. Mo 2 N was shown to favor C–H bond scission to form CO with a 56.2% selectivity, while TiN favored C–O bond scission to form CH 4 with a 74.5% selectivity. The addition of 0.9 monolayers (MLs) of Pt increased C–H bond scission selectivity to 89.7% and 49.2% for Mo 2 N and TiN respectively. Density functional theory (DFT) calculations on model surfaces revealed that the binding energy of O (BE *O ) was significantly reduced on Pt/TMNs, from −4.02 eV on Mo 2 N to −1.31 eV on Pt/Mo 2 N and −4.74 eV on TiN to −1.37 eV on Pt/TiN. As a result, C–O bond scission pathways were suppressed, leading to the preferential C–H bond scission that was observed experimentally. The C–O and C–H bond scission trends observed on thin films were then extended to powder catalysts, which demonstrated similar trends toward methanol decomposition. In conclusion, results from the current study establish that by combining UHV studies and DFT calculations over model surfaces, one can effectively predict the catalytic behavior of realistic TMN powder catalysts.

08 HYDROGEN↗
DOE OSTI2020

The impact of composition choices on solar evolution: age, helio- and asteroseismology, and neutrinos

ABSTRACT The Sun is the most studied and well-known star, and as such, solar fundamental parameters are often used to bridge gaps in the knowledge of other stars, when these are required for modelling. However, the two most powerful and precise independent methodologies currently available to infer the internal solar structure are in disagreement. We aim to show the potential impact of composition choices in the overall evolution of a star, using the Sun as example. To this effect, we create two Standard Solar Models and a comparison model using different combinations of metallicity and relative element abundances and compare evolutionary, helioseismic, and neutrino-related properties for each. We report differences in age for models calibrated to the same point on the HR diagram, in red giant branch, of more than 1 Gyr, and found that the current precision level of asteroseismic measurements is enough to differentiate these models, which would exhibit differences in period spacing of 1.30–2.58 per cent. Additionally, we show that the measurement of neutrino fluxes from the carbon–nitrogen–oxygen cycle with a precision of around 17 per cent, which could be achieved by the next generation of solar neutrino experiments, could help resolve the stellar abundance problem.

Capelo, Diogo↗
NASA NTRS1993

(abstract) Experimental and Modeling Studies of the Exchange Current at the Alkali Beta'-Alumina/Porous Electrode/Alkali Metal Vapor Three Phase Boundary

The microscopic mechanism of the alkali ion-electron recombination reaction at the three phase boundary zone formed by a porous metal electrode in the alkali vapor on the surface of an alkali beta'-alumina solid electrolyte (BASE) ceramic has been studied by comparison of the expected rates for the three simplest reaction mechanisms with known temperature dependent rate data; and the physical parameters of typical porous metal electrode/BASE/alkali metal vapor reaction zones. The three simplest reactions are tunneling of electrons from the alkali coated electrode to a surface bound alkali metal ion; emission of an electron from the electrode with subsequent capture by a surface bound alkali metal ion; and thermal emission of an alkali cation from the BASE and its capture on the porous metal electrode surface where it may recombine with an electron. Only the first reaction adequately accounts for both the high observed rate and its temperature dependence. New results include crude modeling of simple, one step, three phase, solid/solid/gas electrochemical reaction.

conversion↗
NASA NTRS2010

Prolegomena to the Study of Friction Stir Welding

The literature contains many approaches toward modeling of the friction stir welding (FSW) process with varying treatments of the weld metal properties. It is worthwhile to consider certain fundamental features of the process before attempting to interpret FSW phenomena: Because of the unique character of metal deformation (as opposed to, say, viscous deformation) a velocity "discontinuity" or shear surface occurs in FSW and determines much of the character of the welding mechanism. A shear surface may not always produce a sound bond. Balancing mechanical power input against conduction and convection heat losses yields a relation, a "temperature index", between spindle speed and travel speed to maintain constant weld temperature. But many process features are only weakly dependent upon temperature. Thus, unlike modeling of metal forming processes, it may be that modeling the FSW process independently of the material conditions has some merit.

Nunes, Arthur C., Jr.↗