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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomistic simulation of brittle-to-ductile transition in silicon carbide embedded with nano-sized helium bubbles

In this study, the tensile response of cubic silicon carbide (SiC) bulk containing cavities (voids and He bubbles) has been investigated using molecular dynamic simulations. The formation of cavities in SiC leads to a significant degradation in the mechanical properties of SiC with more influence on material fracture than initial elastic deformation. The brittle-to-ductile transition occurs in cavity-embedded SiC as the pressure in He bubbles increases. This is associated with the deformation mechanism that bond breaking at a low He bubble pressure transfers to extensive dislocation activities at a higher He bubble pressure. The cavities can effectively concentrate stress around them in the direction perpendicular to the tension, which leads to preferred cracking in the region with a higher tensile stress. The failure mechanism as revealed by this study improves understanding of property degradation in SiC that may be useful for applications of SiC in advanced nuclear energy systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

Tensile Creep Fracture of Polycrystalline Near-Stoichiometric NiAl

Tensile creep fracture behavior of polycrystalline near-stoichiometric NiAl has been studied between 700 and 1200 K under initial applied stresses varying between 10 and 200 MPa. The stress exponent for fracture varied between 5.0 and 10.7 while the activation energy for fracture was 250 +/- 22 kJ/mol. The fracture life was inversely proportional to the secondary creep rate in accordance with the Monkman-Grant relation although there was extensive scatter in the data. This observation suggests that the fracture life for near-stoichiometric NiAl was influenced by creep under these stress and temperature conditions. Several different fracture morphologies were observed. Transgranular ductile cleavage fracture occurs at 700 K and at the higher stresses at 800 K. The fracture mode transitions to transgranular creep fracture at 900 and 1000 K and at lower stresses at 800 K, while plastic rupture and grain boundary cavitation occur at 1100 and 1200 K. An experimental fracture mechanism map is constructed for near-stoichiometric NiAl.

Raj, Sai V.↗
DOE OSTI2022

Unconventional excited-state dynamics in the concerted benzyl (C7H7) radical self-reaction to anthracene (C14H10)

Abstract Polycyclic aromatic hydrocarbons (PAHs) are prevalent in deep space and on Earth as products in combustion processes bearing direct relevance to energy efficiency and environmental remediation. Reactions between hydrocarbon radicals in particular have been invoked as critical molecular mass growth processes toward cyclization leading to these PAHs. However, the mechanism of the formation of PAHs through radical – radical reactions are largely elusive. Here, we report on a combined computational and experimental study of the benzyl (C 7 H 7 ) radical self-reaction to phenanthrene and anthracene (C 14 H 10 ) through unconventional, isomer-selective excited state dynamics. Whereas phenanthrene formation is initiated via a barrierless recombination of two benzyl radicals on the singlet ground state surface, formation of anthracene commences through an exotic transition state on the excited state triplet surface through cycloaddition. Our findings challenge conventional wisdom that PAH formation via radical-radical reactions solely operates on electronic ground state surfaces and open up a previously overlooked avenue for a more “rapid” synthesis of aromatic, multi-ringed structures via excited state dynamics in the gas phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Electron Beam Welding of Pure Tungsten Hex Cans for Nuclear Thermal Propulsion Engines

Nuclear thermal propulsion (NTP) is an in-space propulsion method currently being developed at the NASA Marshall Space Flight Center (MSFC). NTP systems are a high specific impulse (750–1,100 s), high thrust (15,000–250,000 lbf ) method of propulsion which have the potential to allow for faster transit times when optimizing for high ΔV. In the nuclear rocket engine, the heat from the nuclear fission reaction is transferred to a low molecular mass propellant (such as hydrogen). Hot propellant is expanded through a nozzle to generate thrust. Development of ceramic metal (cermet) fuel systems for NTP applications is currently ongoing at MSFC. In cermet fuel systems, ceramic fissile fuel particles such as uranium nitride or uranium dioxide are dispersed within a net-shaped, high-density structural matrix. The composite material is cladded by a protective metal structure to make up an NTP fuel element. Cladding materials must be able to withstand the demanding operating conditions required of the engine as well as retain a hermetic seal to allow for retention of fuel element structural integrity, prevent hydrogen attack or migration of the ceramic fuel, and limit release of fission products during operation. For NTP applications, tungsten is a prime material for both the metal matrix and cladding in cermet fuel systems because of its high melting point, high temperature strength, and compatibility with hot hydrogen. If a weld in tungsten with the capability of holding a hermetic seal is achievable, tungsten becomes a strong candidate for NTP applications. This Technical Memorandum focuses on determining the weldability of pure tungsten using electron beam welding (EBW). Tungsten appears well suited for NTP applications, but it has a high ductile to brittle transition temperature (DBTT) dependent upon chemical composition, structure/stress distribution, and mechanical conditions. Therefore, it is highly subject to brittle fracture. Because of its high susceptibility to brittle fracture, it is very difficult to weld. EBW was chosen for joining pure tungsten because of its low heat input compared to gas tungsten arc welding. Reduced heat input can be directly correlated with an increase in ductility of a tungsten weld. EBW is a high energy density welding process in which a stream of electrons penetrates a weld joint in a deep, narrow spike in contrast to a broad gas tungsten arc weld pool. The investigation initially focused on EBW of tungsten plates of both 0.01 in and 0.03 in thickness to determine if EBW could weld pure tungsten without the presence of visual defects—particularly cracking—in the welds. Variation in the weld procedure and post-weld heat treatment (PWHT) was used to improve the surface appearance of flat EBWs on a pure tungsten sheet. The investigation moved on to weld 0.05-in-thick hexagonal tungsten cans with a weld joint thickness of 0.025 in. The goal for welding the pure tungsten hex cans was to avoid any visual surface defects and generate a weld capable of a hermetic seal. This proved difficult. Cold welds commonly exhibited porosity that leaked air. Hot welds exhibited cracks, typically observed immediately after welding. Later welds were preheated to increase ductility and decrease the likelihood of through-thickness cracking. PWHT was used to arrest microcrack growth both in the flat weld samples and hexagonal weld samples.

Courtright, Z. S.↗
DOE OSTI2026

The Next Stage for Smart Cities: Metrics to Spur an Evolution from Technology for Efficiency to Technology for People's Needs

The Smart Cities movement is about a decade old, energized by the USDOT Smart Cities grant that sparked cities to dream big. Now, 10 years later, and multitudes of conferences and papers later, the biggest question regarding Smart Cities is whether any progress has been made? Smart Cities forums are typically led by the technology sector, either telecommunications, internet access, or most recently artificial intelligence (AI) concerns. Each of these areas have grown and found new applications in the context of Smart Cities, however, these technology applications are just tools toward ends. Do digital communications and assistance enable or foster improved access to real, tactile, non-virtual goods and services such as transportation, food, housing, trash removal, health care, education, social interaction? These and other topics are not 'big tech', but are each critical to quality of life outcomes and are day-to-day necessities, comprising many of the touch points through which citizens interact with municipal agencies. Regarding Smart Cities, relationships have not been fully refined as to how best to merge the emerging generation of technology and related trends with more mundane but essential requirements of tactile services. How should municipal managers and operators bring the range of new technology tools (e.g. on-demand transit, automated vehicles, digital connectivity) to bear to improve functions serving real- physical- non-virtual needs? How do we make cities more efficient in providing access to services and opportunities for improved quality of life? This paper examines the current Smart City movement, emerging trends, and the need to put metrics with respect to the delivery, access, and provision of real-life needs. Using a few case studies of past, present, and projected future scenarios, this paper attempts to bring Smart Cities into the real cities domain, perhaps pushing the moniker away from 'Smart' to 'Efficient' - something that can be measured, counted, and assessed. Through the consideration of the next stage of the evolution of cities from 'Smart' to 'Efficient', the combined efforts and experience of multiple researchers at the NREL and their network of collaborators highlights the need for updates metrics that can be used to start guiding efforts toward productive initiatives to improve quality of life.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRSDate not supplied

Expanding the Time Dimension of Hyperspectral Infrared Sounding Observations: Designing the NUCAPS-Forecast System

Low Earth orbit (LEO) hyper-spectral infrared (IR) sounders have significant yet untapped potential for characterizing thermodynamic environments of convective initiation and ongoing convection. While LEO soundings are of enormous value to weather forecasters, they cannot provide the temporal resolution needed to resolve the rapidly evolving thermodynamics of the convective environment. A novel methodology was developed to extend snapshots of LEO soundings forward in time up to six hours into the future and has been made available within the NOAA National Weather Service Advanced Weather Interactive Processing System (AWIPS) for testing in a quasi-operational setting. This methodology is based on parcel forward-trajectory calculations from the satellite observing time to recreate future soundings of temperature and moisture at regularly gridded intervals in space and time. The soundings are based on NOAA-Unique Combined Atmospheric Processing System (NUCAPS) retrievals from the Suomi NPP and NOAA-20 satellite platforms to allow for rapid near-real time product processing. Science code was transitioned to operational production in 2019 and the product, NUCAPS-Forecast, was tested at the NOAA Hazardous Weather Testbed Spring Experiment in 2019 and 2021. Forecaster feedback has led to improving the product and processing system to address product limitations and improve its applicability for pre-convective forecasting. This presentation highlights the design of the NUCAPS-Forecast system. Solutions were tested and implemented to remove excess moisture and conjoin forward-trajected parcels into vertical profiles for calculating grids of stability indices. Additionally, use cases that explore the tendencies of derived convective available potential energy (CAPE) and convective inhibition (CIN) were investigated. When evaluated against gridded, hourly accumulated rainfall obtained from the Multi-Radar Multi-Sensor (MRMS) observational data set areas with elevated CAPE (reduced CIN) are shown to be associated with areas of precipitation and increase confidence the LEO soundings advected forward in time physically represent atmospheric processes. These results suggest that adiabatic parcel advection of LEO satellite sounding snapshots forward in time exhibits skill in discriminating locations and times that are more likely to lead to convective initiation. Leveraging trajectory modeling to increase the spatial and temporal resolution of LEO IR sounding observations today demonstrates the value of these observations from the future constellation of JPSS satellites and GeoXO mission.

weather↗
DOE OSTI2026

Photoluminescent Cu(I) HETPHENs Featuring Bulky Alkyl-Substituted Phenanthrolines

Successful excited-state-enhancing substituent effect strategies applied in homoleptic Cu(I) metal-to-ligand charge transfer (MLCT) chromophores have been adapted to the heteroleptic phenanthroline (HETPHEN) platform, leveraging 2,9-mesityl-1,10-phenanthroline (mesPhen) in conjunction with a series of seven distinct 2,9- and 2,3,4,7,8,9-substituted phenanthrolines. The newly conceived CuHETPHEN complexes feature MLCT lifetimes ranging from 62 to 443 ns, all of which exhibit unprecedented room-temperature photoluminescence and demonstrate quantitative adherence to the energy gap law. TD-DFT calculations successfully modeled the systematic variation in electronic transition intensities, accounting for the experimentally observed UV–vis absorption bands across the entire series of molecules while providing detailed structural explanations for the variations in spectral profiles. These heteroleptic Cu(I) diimine chromophores exhibit thermally activated delayed fluorescence (TADF), with delayed fluorescence occurring between closely spaced 1 MLCT and 3 MLCT excited manifolds, having energetic separations of ΔE = 713–1009 cm –1 , as demonstrated here for the first time. Nanosecond and ultrafast transient absorption spectroscopy verified the MLCT nature of these excited states and extracted the time constants for the initial pseudo-Jahn–Teller distortion and intersystem crossing throughout the entire series of molecules. Lastly, the triplet photosensitization properties of these Cu(I) HETPHENs are demonstrated in a number of model photochemical transformations.

Chromophores↗
DOE OSTI2022

The Net Zero World Initiative’s Preliminary Analysis of Decarbonization Pathways for Five Countries

Under the Net Zero World Initiative, the United States is mobilizing the capabilities of nine U.S. government agencies, led by the U.S. Department of Energy (DOE), to partner with philanthropies and multiple countries to cocreate and implement tailored technical and investment pathways to accelerate the decarbonization of global energy systems. In addition, 10 of the DOE national laboratories have built a consortium housed in the Net Zero World Action Center to implement this vision by providing the deep analysis and modeling required to carry out the vision. As a whole-of-government program, the Net Zero World Initiative partners with countries committed to raising their climate ambitions by creating and implementing highly tailored, actionable technical and investment strategies that put a net-zero world within reach. The initiative enables country partners to harness the convening power and technical expertise of U.S. agencies and laboratories, international industry, and technical institutions while providing the United States an opportunity to learn from and deepen U.S. technical cooperation with key countries. This report is the first of a series, with future Phase II work being informed by ongoing consultations with the partner countries to address country pathway analysis priorities. This future work will likely include evaluating detailed technological, policy, and investment options for key sectors and for energy systems holistically. This analysis may examine in greater detail the economic and social benefits of net-zero energy transitions, including quality jobs and health outcomes, the impacts of price and supply volatility on energy investments and decisions, the risk of stranded assets, and related issues.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

The impact of Uber and Lyft on vehicle ownership, fuel economy, and transit across U.S. cities

We estimate the effects of transportation network companies (TNCs) Uber and Lyft on vehicle ownership, fleet average fuel economy, and transit use in U.S. urban areas using a set of difference-in-difference propensity score-weighted regression models that exploit staggered market entry across the U.S. from 2011 to 2017. We find evidence that TNC entry into urban areas causes an average 0.7% increase in vehicle registrations with significant heterogeneity in these effects across urban areas: TNC entry produces larger vehicle ownership increases in urban areas with higher initial ownership (car-dependent cities) and in urban areas with lower population growth (where TNC-induced vehicle adoption outpaces population growth). We also find no statistically significant average effect of TNC entry on fuel economy or transit use but find evidence of heterogeneity in these effects across urban areas, including larger transit ridership reductions after TNC entry in areas with higher income and more childless households.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Designing molecular qubits: computational insights into first-row and group 6 transition metal complexes

In the realm of optically addressable qubits, a previously synthesized and characterized Cr( IV ) pseudo-tetrahedral complex, featuring four strongly donating ligands surrounding the chromium center, has demonstrated potential as a qubit candidate. This study proposes analogs of this complex through a metal substitution strategy, extending the investigation to different complexes based on metal centers selected from first-row and Group 6 transition metals. Computational modeling based on multiconfigurational methods CASPT2 and MC-PDFT was utilized to calculate energy gaps between ground and excited electronic spin states, and zero-field splitting parameters. Simulations were applied to each equilibrium geometry and related deformations based on vibrational modes. All results align with previous experimental findings, but also show that qubits based on V and Ti centers could be more electronically stable than the Cr one, suggesting a lower electronic features dependency from their related geometry. In some cases geometrical deformations provide changes in relative energy gaps between triplet and singlet excited state, that could potentially swap, offering a different initialization process, and some inspiration for ligand design based on such deformations. Additionally, this study identifies an unsynthesized Ti( II ) compound as a promising candidate for molecular qubits. This finding highlights the role of computational multireference methods in the rational design of qubit systems.

Sauza-de la Vega, Arturo [Univ. of Chicago, IL (Un↗
DOE OSTI2025

Machine-learning-enabled on-the-fly analysis of RHEED patterns during thin film deposition by molecular beam epitaxy

Thin film deposition is a fundamental technology for the discovery, optimization, and manufacturing of functional materials. Deposition by molecular beam epitaxy (MBE) typically employs reflection high-energy electron diffraction (RHEED) as a real-time in situ probe of the growing film. However, the state-of-the-art for RHEED analysis during deposition requires human observation. Here, we present an approach using machine learning (ML) methods to monitor, analyze, and interpret RHEED images on-the-fly during thin film deposition. In the analysis workflow, RHEED pattern images are collected at one frame per second and featurized using a pretrained deep convolutional neural network. The feature vectors are then statistically analyzed to identify changepoints; these changepoints can be related to changes in the deposition mode from initial film nucleation to a transition regime, smooth film deposition, and in some cases, an additional transition to a rough, islanded deposition regime. The feature vectors are additionally analyzed via graph analysis and community classification. The graph is quantified as a stabilization plot, and we show that inflection points in the stabilization plot correspond to changes in the growth regime. The full RHEED analysis workflow is termed RHAAPsody and includes data transfer and output to a visual dashboard. We demonstrate the functionality of RHAAPsody by analyzing the precaptured RHEED images from epitaxial depositions of anatase TiO2 on SrTiO3(001) and show that the analysis workflow can be executed in less than 1 s. Our approach shows promise as one component of ML-enabled real-time feedback control of the MBE deposition process.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Sodium-metal chloride battery research at JPL

Sodium - metal chloride batteries have certain distinct advantages over sodium - sulfur batteries such as increased safety, inherent overcharge capability and lower operating temperatures. Two systems, i.e., Na/FeCl2 and Na/NiCl2 were developed extensively elsewhere and evaluated for various applications including electric vehicles and space. Their performance has been very encouraging and prompted a detailed fundamental study on these cathodes here at the Jet Propulsion Laboratory. A brief review of our studies on these new cathode materials is presented here. The initial efforts focused on the methods of fabrication of the electrodes and their electrochemical characterization." Subsequent studies were aimed at establishing the reaction mechanism, determining the kinetics and identifying the rate-limiting processes in the reduction of metal chloride cathodes. Nickel chloride emerged from these studies as the most promising candidate material and was taken up for further detailed study on its passivation - a rate limiting process - under different experimental conditions. Also, the feasibility of using copper chloride, which is expected to have higher energy density, has been assessed. Based on the criteria established from the voltametric response of FeCl2, NiCl2 and CuCI2, several other transition metal chlorides were screened. Of these, molybdenum and cobalt chlorides appear promising.

B V Ratnakumar↗
NASA NTRS2021

Discovery of an Extremely Short Duration Flare from Proxima Centauri Using Millimeter through Far-ultraviolet Observations

We present the discovery of an extreme flaring event from Proxima Cen by the Australian Square Kilometre Array Pathfinder(ASKAP), Atacama Large Millimeter/submillimeter Array(ALMA), Hubble Space Telescope(HST),Transiting Exoplanet Survey Satellite(TESS), and the du Pont Telescope that occurred on 2019 May 1. In the millimeter and FUV, this flare is the brightest ever detected, brightening by a factor of>1000 and>14,000 as seen by ALMA and HST, respectively. The millimeter and FUV continuum emission trace each other closely during the flare, suggesting that millimeter emission could serve as a proxy for FUV emission from stellar flares and become a powerful new tool to constrain the high-energy radiation environment of exoplanets. Surprisingly, optical emission associated with the event peaks at a much lower level with a time delay. The initial burst has an extremely short duration, lasting for<10 s. Taken together with the growing sample of millimeter M dwarf flares, this event suggests that millimeter emission is actually common during stellar flares and often originates from short burst-like events.

Stellar activity↗
NASA NTRS2023

Rapid transition from primary to secondary crust building on the Moon explained by mantle overturn

Geochronology indicates a rapid transition (tens of Myrs) from primary to secondary crust building on the Moon. The processes responsible for initiating secondary magmatism, however, remain in debate. Here we test the hypothesis that the earliest secondary crust (Mg-suite) formed as a direct consequence of density-driven mantle overturn, and advance 3D mantle convection models to quantify the resulting extent of lower mantle melting. Our modeling demonstrates that overturn of thin ilmenite-bearing cumulates ≤ 100 km triggers a rapid and short-lived episode of lower mantle melting which explains the key volume, geochronological, and spatial characteristics of early secondary crust building without contributions from other energy sources, namely KREEP (potassium, rare earth elements, phosphorus, radiogenic U, Th). Observations of globally distributed Mg-suite eliminate degree-1 overturn scenarios. We propose that gravitational instabilities in magma ocean cumulate piles are major driving forces for the onset of mantle convection and secondary crust building on differentiated bodies.

Moon↗
NASA NTRS1989

The formation of topological defects in phase transitions

It was argued, and fought through numerical work that the results of non-dynamical Monte Carlo computer simulations cannot be applied to describe the formation of topological defects when the correlation length at the Ginzburg temperature is significantly smaller than the horizon size. To test the current hypothesis that infinite strings at formation are essentially described by Brownian walks of size the correlation length at the Ginzburg temperature, fields at the Ginzburg temperature were equilibrated. Infinite structure do not exist in equilibrium for reasonable definitions of the Ginzburg temperature, and horizons must be included in a proper treatment. A phase transition, from small-scale to large-scale string or domain wall structure, is found to occur very close to the Ginzburg temperature, in agreement with recent work. The formation process of domain walls and global strings were investigated through the breaking of initially ordered states. To mimic conditions in the early Universe, cooling times are chosen so that horizons exist in the sample volume when topological structure formation occurs. The classical fields are evolved in real-time by the numerical solution of Langevin equations of motion on a three dimensional spatial lattice. The results indicate that it is possible for most of the string energy to be in small loops, rather than in long strings, at formation.

Hodges, Hardy M.↗
NASA NTRS1995

Laboratory studies of 3.3 micron emission from naphthalene induced by 193 and 248 nanometer excitation

Laboratory studies of infrared emission from gas-phase naphthalene in the 3.3 micrometer region following ultraviolet laser excitation are used to interpret the unidentified infrared bands observed in many astronomical objects. A time-resolved Fourier transform infrared emission technique acquires the time and spectrally resolved data. Two excitation wavelengths are employed: 193 nm and 248 nm. The infrared emission features are strongly dependent on the initial excitation energy. Wavelength-resolved spectra recorded 6.8 microseconds after the laser pulse show a 45/cm redshift from the gas-phase absorption spectra for 193 nm excitation and 25/cm for 248 nm excitation. We hypothesize that a series of sequence bands originating from the highly vibrationally excited ensemble of molecules is responsible for the observed shift. As collisional and radiative deactivation removes energy from the highly vibrationally excited molecules, the maximum in the emission profile gradually approaches the customary absorption maximum. This indicates that the amount of redshift is strongly dependent on the amount of internal vibrational energy in the molecule at the time of the vibrational transition.

Williams, Richard M.↗
NASA NTRS2001

Microwave Remote Sensing and the Cold Land Processes Field Experiment

The Cold Land Processes Field Experiment (CLPX) has been designed to advance our understanding of the terrestrial cryosphere. Developing a more complete understanding of fluxes, storage, and transformations of water and energy in cold land areas is a critical focus of the NASA Earth Science Enterprise Research Strategy, the NASA Global Water and Energy Cycle (GWEC) Initiative, the Global Energy and Water Cycle Experiment (GEWEX), and the GEWEX Americas Prediction Project (GAPP). The movement of water and energy through cold regions in turn plays a large role in ecological activity and biogeochemical cycles. Quantitative understanding of cold land processes over large areas will require synergistic advancements in 1) understanding how cold land processes, most comprehensively understood at local or hillslope scales, extend to larger scales, 2) improved representation of cold land processes in coupled and uncoupled land-surface models, and 3) a breakthrough in large-scale observation of hydrologic properties, including snow characteristics, soil moisture, the extent of frozen soils, and the transition between frozen and thawed soil conditions. The CLPX Plan has been developed through the efforts of over 60 interested scientists that have participated in the NASA Cold Land Processes Working Group (CLPWG). This group is charged with the task of assessing, planning and implementing the required background science, technology, and application infrastructure to support successful land surface hydrology remote sensing space missions. A major product of the experiment will be a comprehensive, legacy data set that will energize many aspects of cold land processes research. The CLPX will focus on developing the quantitative understanding, models, and measurements necessary to extend our local-scale understanding of water fluxes, storage, and transformations to regional and global scales. The experiment will particularly emphasize developing a strong synergism between process-oriented understanding, land surface models and microwave remote sensing. The experimental design is a multi-sensor, multi-scale (1-ha to 160,000 km ^ {2}) approach to providing the comprehensive data set necessary to address several experiment objectives. A description focusing on the microwave remote sensing components (ground, airborne, and spaceborne) of the experiment will be presented.

Kim, Edward J.↗