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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Effects of Water Limitation and Competition on Tree Carbon Allocation in an Earth System Modeling Framework

Earth system models (ESMs) have a limited capacity to represent plant functional diversity and shifts in trait distributions. Approaches to improving the representation of this complexity in ESMs include (i) optimality-based approaches that predict trait–environment responses and (ii) explicitly modelling coexistence and community assembly. These approaches are expected to converge only when optimality-based approaches identify competitively dominant strategies, which often differ from strategies that maximize ecosystem functioning or fitness components in monoculture. We used two models, LM3-PPA (a vegetation demographic model designed as an ESM component) and BiomeE (a computationally efficient analog for LM3-PPA), to explore how water limitation affects carbon allocation strategies of canopy trees. We compared competitive allocation strategies and those that maximize biomass or productivity in monoculture. We did not explicitly model coexistence or community assembly. Rather, we used model experiments to identify competitive and maximizing strategies in a two-dimensional trait space under different precipitation and mortality scenarios. At 10 eastern US locations, we simulated historical, wet and dry climate scenarios, novel drought and three different mortality scenarios (low, medium or high sensitivity to water deficit). For each site and scenario, we identified the competitive strategy and three maximizing strategies (maximum biomass, productivity or drought-tolerance). Root: leaf ratios tended to increase and leaf area tended to decrease with increasing water stress (increasing water limitation and its effects on mortality). However, relative to maximizing strategies, competitive strategies shifted towards greater allocation to roots and leaves with increasing water stress. Competitive overinvestments (greater allocation to roots and leaves by competitive strategies compared with maximizing strategies) were robust across different modelling contexts, including vegetation parameter sets (Acer vs. Populus), models (LM3-PPA vs. BiomeE) and uncalibrated vs. calibrated BiomeE versions. Synthesis: The theoretical prediction that competitive and maximizing allocation strategies differ under water limitation is confirmed for a demographic model designed as an ESM component. Optimality-based trait predictions can simplify representing trait diversity in ESMs but do not always correspond to competitive outcomes. Explicitly modelling coexistence and community assembly in ESMs is challenging but is likely the most general approach to representing trait diversity.

vegetation demographic model↗
DOE OSTI2021

Machine learning for polymeric materials: an introduction

We report that Polymers are incredibly versatile materials and have become ubiquitous. Increasingly, researchers are using data science and polymer informatics to design new materials and understand their structure-property relationships. Polymer informatics is an emerging field. While there are many useful tools and databases available, many are not widely utilized. Herein, we introduce the field of polymer informatics and discuss some of the available databases and tools. We cover how to share polymer data, approaches for preparing a dataset for machine learning and recent applications of machine learning to polymer property prediction and polymer synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pressure-driven density match nucleates metastable r8 phases from amorphous Si and Ge

The pressure–temperature phase behavior of covalent disordered solids such as amorphous silicon and germanium is complex. Questions remain on possible glass transitions, on polyamorphism via amorphous–amorphous transitions, on connections with liquid–liquid transitions, on structure-behavior relationships, and on their potential as precursor for novel methods for material discovery. Here we demonstrate experimentally the nucleation of a metastable, four-fold coordinated rhombohedral r8 phase from pure amorphous silicon and germanium upon room temperature compression at pressures below 10 GPa. Accompanying theory reveals a strong pressure-driven distortion of the bond angle transforming the starting tetrahedral low-density amorphous network to a distorted four-fold coordinated medium-density state. This state is of lower density than metallic high-density networks, resembles the crystalline r8 phase and initiates its nucleation. Our finding shows that polyamorphism is not the only possible transformation mode for these amorphous solids and that instead nucleation of interesting functional phases at potentially useful pressures is possible. Such novel access modes to metastable structures are critical for future exploitability and could be useful for other tetrahedral materials including carbon, where the related (bc8) post-diamond phase remains elusive. Our observed density match between an amorphous and a metastable crystalline phase clearly allows for a new phase transition pathway, while corresponding theory demonstrates how carefully validated atomistic simulations can guide prediction, discovery and synthesis of novel material structures.

Materials discovery↗
DOE OSTI2023

Cannibals in the thick disk II. Radial-velocity monitoring of the young α -rich stars

Determining ages of stars for reconstructing the history of the Milky Way remains one of the most difficult tasks in astrophysics. This involves knowing when it is possible to relate the stellar mass with its age and when it is not. The young α-rich (YAR) stars present such a case in which we are still not sure about their ages because they are relatively massive, implying young ages, but their abundances are α-enhanced, which implies old ages. We report the results from new observations from a long-term radial-velocity-monitoring campaign complemented with high-resolution spectroscopy, as well as new astrometry and seismology of a sample of 41 red giants from the third version of APOKASC, which includes YAR stars. The aim is to better characterize the YAR stars in terms of binarity, mass, abundance trends, and kinematic properties. The radial velocities of HERMES, APOGEE, and Gaia were combined to determine the binary fraction among YAR stars. In combination with their mass estimate, evolutionary status, chemical composition, and kinematic properties, it allowed us to better constrain the nature of these objects. We found that stars with M < 1 M ⊙ were all single, whereas stars with M > 1 M ⊙ could be either single or binary. This is in agreement with theoretical predictions of population synthesis models. Studying their [C/N], [C/Fe], and [N/Fe], trends with mass, it became clear that many YAR stars do not follow the APOKASC stars, favoring the scenario that most of them are the product of mass transfer. Our sample further includes two likely undermassive stars, that is to say of such as low mass that they cannot have reached the red clump within the age of the Universe, unless their low mass is the signature of mass loss in previous evolutionary phases. These stars do not show signatures of currently being binaries. Both YAR and undermassive stars might show some anomalous APOGEE abundances for the elements N, Na, P, K, and Cr; although, higher-resolution optical spectroscopy might be needed to confirm these findings. Considering the significant fraction of stars that are formed in pairs and the variety of ways that makes mass transfer possible, the diversity in properties in terms of binarity, and chemistry of the YAR and undermassive stars studied here implies that most of these objects are likely not young.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Photometric studies of composite stellar systems. I - CO and JHK observations of E and S0 galaxies

Multiaperture infrared photometric observations of the central regions of 51 early-type galaxies and of the integrated light of five globular clusters are presented. These data are compared with selected optical observations and with various model predictions. The main results of the work are: (1) the observed parameters for the brighter galaxies, particularly the CO index and the V-K color, agree with the predictions of stellar synthesis models characterized by giant-dominated populations with mass/visual luminosity ratios less than 10; (2) the galaxian broad-band colors tend to redden with increasing luminosity and decreasing aperture size; (3) for the globular clusters, there is evidence that the integrated colors become redder with increasing metallicity; and (4) in bright galaxies the relative changes of U-V, V-J, and J-K as functions of radius may differ from the relative changes as functions of luminosity at a fixed radius.

Frogel, J. A.↗
NASA NTRS1984

Matrix Synthesis and Characterization

The role of NASA in the area of composite material synthesis; evaluation techniques; prediction analysis techniques; solvent-resistant tough composite matrix; resistance to paint strippers; acceptable processing temperature and pressure for thermoplastics; and the role of computer modeling and fiber interface improvement were discussed.

Source record↗
NASA NTRS1993

Near-IR imaging of moderate redshift galaxy clusters

We have obtained near-IR imaging of 3 moderate-z clusters on the 1.3 m at KPNO with SQIID, a new camera offering wide-field (5.5 arcmin) simultaneous JHK band imaging. Our photometry on a sample of approximately 100 likely member galaxies in one of the clusters, Abell 370 at z = 0.37, shows that we can obtain magnitudes good to 20 percent down to K = 18, considerably below the estimated K* = 16.5 at this redshift. These data indicate that there are no systematic problems in obtaining photometry at faint levels with SQIID. With the development of larger arrays, the field is open to progress. The resulting J, H, and K data for three clusters are combined with previously obtained multiband optical photometry. We present an investigation of the spectral properties and evolution of the dominant cold stellar populations by comparing optical-to-IR colors and color-magnitude diagrams to predictions from population synthesis models and galaxy spectral evolution codes.

Stanford, S. A.↗
NASA NTRS1994

The temporal evolution of the 4-14 micron spectrum of V1974 Cygni (Nova Cygni 1992)

We present 4-14 micron spectra of the ONeMg nova V1974 Cygni (Nova Cygni 1992) obtained during 1992 May on the NASA Kuiper Airborne Observatory (KAO) and from the NASA 1.52 m infrared telescope at Mount Lemmon, Arizona in 1992 October/November with the HIFOGS mid-infrared spectrometer. The spectra at both epochs showed continuum emission from thermal bremstrahlung (free-free radiation) with emission lines from hydrogen and (Ne II), (Ar III), and Ne VI). During May, approximately = 80 days after outburst, the dominant emission lines in the mid-infrared spectra were a blend of three lines (Pf-alpha, Hu-beta, H11-7) near 7.5 microns and (Ne II) at 12.8 microns. By October (approximately 160 days later), the hydrogen emission had virtually disappeared, the (Ne II) 12.8 micron line had weakened considerably, and a pronounced (Ne VI) emission line had appeared at 7.6 microns. This behavior confirms that V1974 Cyg is similar to the prototypical slow ONeMg 'neon nova', Nova QU Vulpeculae (1984 No. 2). The remarkable evolution of the spectrum suggests that the ionization conditions changed drastically between 1992 May and 1992 October. We find that the ejecta of V1974 Cyg were overabundant in neon with respect to silicon by a factor of approximately 10 relative to the solar photosphere. We present new model calculations of infrared sodium forbidden line emission from (Na III) 7.319 microns (Na IV) 9.039 microns, and (Na IV) 21.29 microns that can be compared with recent model predictions of sodium synthesis in ONeMg nova outbursts. We conclude that sodium abundances in ONeMg novae can be determined by observations of infrared coronal lines of sodium that are accssible to the Infrared Space Observatory (ISO) and instruments at the NASA Infrared Telescope Facility (IRTF).

Gehrz, R. D.↗
NASA NTRS1995

The temporal evolution of the 1-5 micron spectrum of V1974 CYGNI (Nova Cygni 1992)

We present 1-5 micrometer moderate- and high-resolution infrared spectra of the ONeMg nova V1974 (Nova Cygni 1992) obtained at multiple epochs during an approximately 500 day period after outburst. During the first 80 days, the spectra exhibited continuum emission from thermal bremsstrahlung (free-free radiation) with prominent recombination line emission from hydrogen, helium, nitrogen, and oxygen. The measurement Full Width at Half Maximum (FWHM) of these recombination lines suggests that the initial velocity of the ejecta was approximately equals 2400-3400 km/s. We estimate from the hydrogen recombination line ratios that the density of the ionized shell at this epoch was approximately equals 10(exp 9), with an effective electron temperature of approximately equals 5 x 10(exp 3) K. As the temporal evolution of the ejecta progressed, the hydrogen and helium lines diminished in intensity, and coronal lines of aluminum, calcium, magnesium, neon, and sulfur appeared by approximately day 80. The coronal line emission phase persisted for over 400 days. During this epoch, no significant dust formation occurred. We find that the ejecta of V1974 Cyg were overabundant in aluminum with respect to silicon by a factor of approximately equals 5 and in magnesium with respect to silicon by a factor of greater than or equal to 3 relative to the solar photosphere. Comparison of our observed overabundances with recent model predictions of elemental synthesis in ONeMg outbursts suggests that the accreted envelope on V1974 Cyg was close to solar composition and that the precursor ONeMg white dwarf had a mass of approximately equals 1 solar mass.

Woodward, Charles E.↗
NASA NTRS1994

Late Cenozoic flexural deformation of the middle U.S. Atlantic passive margin

Despite the century-long recognition of regional epeirogeny along the middle Atlantic passive margin, relatively few studies have focused on understanding postrift uplift mechanisms. Here, we demonstrate that epeirogenic uplift of the central Appalachian Piedmont and subsidence of the Salisbury Embayment represent first-order, flexural isostatic processes driven by continental denudation and offshore deposition. Our results show that regional epeirogenic processes, present on all Atlantic-type passive margins, are best resolved by specific stratigraphic and geomorphic relationships, rather than topography. A simple one-dimensional geodynamic model, constrained by well-dated Baltimore Canyon trough, Coastal Plain, and lower Susquehanna River (piedmont) stratigraphy, simulates flexural deforamtion of the U.S. Atlantic margin. The model represents the passive margin lithosphree as a uniformly thick elastic plate, without horizontal compressive stresses, that deforms flexurally under the stress of strike-averaged, vertically applied line loads. Model results illustrate a complex interaction among margin stratigraphy and geomorphology, the isostatic repsonse to denudational and depositional processes, and the modulating influence of exogenic forces such as eustasy. The current elevation, with respect to modern sea level, of fluvial terraces and correlateive Coastal Plain deposits or unconformities is successfully predicted through the synthesis of paleotopography, eustatic change, and margin flexure. Results suggest that the middle U.S. Atlantic margin landward of East Coast Magnetic Anomaly is underlain by lithoshpere with an average elastic thickness of 40 km (flexural rigidity, D = 4 X 10(exp 23) N m), the margin experience an average, long-term denudation rate of approximately 10m/m.y., and the Piedmont has been flexurally upwaped between 35 and 130 meters in the last 15 m.y. Long term isostatic continental uplift resulting rom denudation and basin subsidence resulting rom sediment loading are accomodated primately by a convex-up flexural hinge, physiographically represented by the Fall Zone. Our results elucidate an inherent danger in using topography alone to constrain late-stage passive margin deformation mechanisms. Only through careful synthesis of field stratigraphic and geomorphic elements such as fluvial terraces, Coastal Plain deposits, and offshore stratigraphy can age control be extended from the offshore depositional setting to the erosionally dominated continent. This sudy demonstrates that despite a relatively subdued topography, the middle U.S. Atlantic margin experiences progressive flexural isostatic deformation similar to that proposed for high-relief margins characterized by great escarpments. Thus margin topographic diversity remains a function of other factors, such as lithospheric composition and/or structure, supracrustal stratigraphy and structure, degree of drainage integration, drainage divide migration and climate.

Pazzaglia, Frank J.↗
NASA NTRS1995

The Use of Steady and Unsteady Detonation Waves for Propulsion Systems

Detonation wave enhanced supersonic combustors such as the Oblique Detonation Wave Engine (ODWE) are attractive propulsion concepts for hypersonic flight. These engines utilize detonation waves to enhance fuel-air mixing and combustion. The benefits of wave combustion systems include shorter and lighter engines which require less cooling and generate lower internal drag. These features allow air-breathing operation at higher Mach numbers than the diffusive burning scramjet delaying the need for rocket engine augmentation. A comprehensive vehicle synthesis code has predicted the aerodynamic characteristics and structural size and weight of a typical single-stage-to-orbit vehicle using an ODWE. Other studies have focused on the use of unsteady or pulsed detonation waves. For low speed applications, pulsed detonation engines (PDE) have advantages in low weight and higher efficiency than turbojets. At hypersonic speeds, the pulsed detonations can be used in conjunction with a scramjet type engine to enhance mixing and provide thrust augmentation.

Adelman, Henry G.↗
DOE OSTI2021

A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis

Abstract Accelerated inorganic synthesis remains a significant challenge in the search for novel, functional materials. Many of the principles which enable “synthesis by design” in synthetic organic chemistry do not exist in solid-state chemistry, despite the availability of extensive computed/experimental thermochemistry data. In this work, we present a chemical reaction network model for solid-state synthesis constructed from available thermochemistry data and devise a computationally tractable approach for suggesting likely reaction pathways via the application of pathfinding algorithms and linear combination of lowest-cost paths in the network. We demonstrate initial success of the network in predicting complex reaction pathways comparable to those reported in the literature for YMnO 3 , Y 2 Mn 2 O 7 , Fe 2 SiS 4 , and YBa 2 Cu 3 O 6.5 . The reaction network presents opportunities for enabling reaction pathway prediction, rapid iteration between experimental/theoretical results, and ultimately, control of the synthesis of solid-state materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bridging Experiment and Theory to Reveal Compounds in K–Zn(Cd)–Bi Systems

This study investigates the facile hydride synthesis method guided by theoretical predictions to explore the K–T–Bi (T = Zn, Cd) phase spaces. Using an adaptive genetic algorithm (AGA) and density functional theory (DFT), candidate compositions are identified for experimental validation via a facile hydrides route, permitting experimental screening of K–Zn–Bi and “empty” K–Cd–Bi systems. The previously reported KZnBi and KZn 2 Bi 2 are synthesized alongside newly discovered KCdBi and KCd 2 Bi 2 . While the AGA and DFT predict the stability of these compounds, structural predictions align with the experiment only for KZnBi and KZn 2 Bi 2 . Single-crystal X-ray structure refinements confirm that KZnBi and KZn 2 Bi 2 adopt the hexagonal ZrBeSi- and tetragonal ThCr 2 Si 2 -structure types, respectively. KCdBi has tetragonal PbClF-structure type and KCd 2 Bi 2 belongs to the ThCr 2 Si 2 -structure type. A trend based on the ratio of the metal ionic radii allows to rationalize variation in the structure types within the ATBi family (A = Li–Cs), correctly identifying KCdBi as isostructural to NaZnBi. Thermal stability studied by high-temperature powder X-ray diffraction reveals that Zn-containing compounds melt at higher temperatures (821 K for KZn 2 Bi 2 ) than Cd-containing KCd 2 Bi 2 (635 K). This study highlights the efficacy of combining rapid synthesis techniques with predictive modeling, though structural predictions show some limitations in accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Collaborative: Fundamental studies of how water influences the synthesis and behavior of zeolite catalysts for reactions in the circular carbon economy (Final Technical Report)

This project established a computational framework to predict and interpret how synthesis conditions control active site location in MFI zeolites and how those site distributions influence catalytic reactivity. The Hibbitts Group led the theoretical effort, applying periodic DFT calculations to quantify (i) SDA–framework–heteroatom interactions during crystallization and (ii) the energetics and mechanisms of arene methylation reactions within distinct MFI environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Flight Evaluation of Center-TRACON Automation System Trajectory Prediction Process

Two flight experiments (Phase 1 in October 1992 and Phase 2 in September 1994) were conducted to evaluate the accuracy of the Center-TRACON Automation System (CTAS) trajectory prediction process. The Transport Systems Research Vehicle (TSRV) Boeing 737 based at Langley Research Center flew 57 arrival trajectories that included cruise and descent segments; at the same time, descent clearance advisories from CTAS were followed. Actual trajectories of the airplane were compared with the trajectories predicted by the CTAS trajectory synthesis algorithms and airplane Flight Management System (FMS). Trajectory prediction accuracy was evaluated over several levels of cockpit automation that ranged from a conventional cockpit to performance-based FMS vertical navigation (VNAV). Error sources and their magnitudes were identified and measured from the flight data. The major source of error during these tests was found to be the predicted winds aloft used by CTAS. The most significant effect related to flight guidance was the cross-track and turn-overshoot errors associated with conventional VOR guidance. FMS lateral navigation (LNAV) guidance significantly reduced both the cross-track and turn-overshoot error. Pilot procedures and VNAV guidance were found to significantly reduce the vertical profile errors associated with atmospheric and airplane performance model errors.

Williams, David H.↗
DOE OSTI2021

Synthetic accessibility and stability rules of NASICONs

In this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the ab initio predictive capability through the synthesis of six attempted materials, five of which were successful. A simple two-dimensional descriptor for predicting NASICON stability was extracted with sure independence screening and machine learned ranking, which classifies NASICON phases in terms of their synthetic accessibility. This machine-learned tolerance factor is based on the Na content, elemental radii and electronegativities, and the Madelung energy and can offer reasonable accuracy for separating stable and unstable NASICONs. This work will not only provide tools to understand the synthetic accessibility of NASICON-type materials, but also demonstrates an efficient paradigm for discovering new materials with complicated composition and atomic structure.

25 ENERGY STORAGE↗
NASA NTRS1999

Predicting Mission Success in Small Satellite Missions

In our global society with its increasing international competition and tighter financial resources, governments, commercial entities and other organizations are becoming critically aware of the need to ensure that space missions can be achieved on time and within budget. This has become particularly true for the National Aeronautics and Space Administration's (NASA's) Office of Space Science (OSS) which has developed their Discovery and Explorer programs to meet this need. As technologies advance, space missions are becoming smaller and more capable than their predecessors. The ability to predict the mission success of these small satellite missions is critical to the continued achievement of NASA science mission objectives. The NASA Office of Space Science, in cooperation with the NASA Langley Research Center, has implemented a process to predict the likely success of missions proposed to its Discovery and Explorer Programs. This process is becoming the basis for predicting mission success in many other NASA programs as well. This paper describes the process, methodology, tools and synthesis techniques used to predict mission success for this class of mission.

Saunders, Mark↗