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At least 739 records · Page 41

All sources NASA NTRS DOE OSTI

NASA NTRS2007

Thermal Properties of Oxides With Magnetoplumbite Structure for Advanced Thermal Barrier Coatings

Oxides having magnetoplumbite structure are promising candidate materials for applications as high temperature thermal barrier coatings because of their high thermal stability, high thermal expansion, and low thermal conductivity. In this study, powders of LaMgAl11O19, GdMgAl11O19, SmMgAl11O19, and Gd0.7Yb0.3MgAl11O19 magnetoplumbite oxides were synthesized by citric acid sol-gel method and hot pressed into disk specimens. The thermal expansion coefficients (CTE) of these oxide materials were measured from room temperature to 1500 C. The average CTE value was found to be approx.9.6x10(exp -6)/C. Thermal conductivity of these magnetoplumbite-based oxide materials was also evaluated using steady-state laser heat flux test method. The effects of doping on thermal properties were also examined. Thermal conductivity of the doped Gd0.7Yb0.3MgAl11O19 composition was found to be lower than that of the undoped GdMgAl11O19. In contrast, thermal expansion coefficient was found to be independent of the oxide composition and appears to be controlled by the magnetoplumbite crystal structure. Thermal conductivity testing of LaMgAl11O19 and LaMnAl11O19 magnetoplumbite oxide coatings plasma sprayed on NiCrAlY/Rene N5 superalloy substrates indicated resistance of these coatings to sintering even at temperatures as high as 1600 C.

Bansal, Narottam P.↗

NASA NTRS1982

Control apparatus

Although the method and apparatus of the present invention can be utilized to apply either a uniform or a nonuniform covering of material over many different workpieces, the apparatus (20) is advantageously utilized to apply a thermal barrier covering (64) to an airfoil (22) which is used in a turbine engine. The airfoil is held by a gripper assembly (86) while a spray gun (24) is effective to apply the covering over the airfoil. When a portion of the covering has been applied, a sensor (28) is utilized to detect the thickness of the covering. A control apparatus (32) compares the thickness of the covering of material which has been applied with the desired thickness and is subsequently effective to regulate the operation of the spray gun to adaptively apply a covering of a desired thickness with an accuracy of at least plus or minus 0.0015 inches (1.5 mils) despite unanticipated process variations.

Derkacs, Thomas↗

NASA NTRS1982

Method and apparatus for use in making an object

Derkacs, Thomas↗

NASA NTRS1983

Airfoil

Although the method and apparatus of the present invention can be utilized to apply either a uniform or a nonuniform covering of material over many different workpieces, the apparatus (20) is advantageously utilized to apply a thermal barrier covering (64) to an airfoil (22) which is used in a turbine engine. The airfoil is held by a gripper assembly (86) while a spray gun (24) is effective to apply the covering over the airfoil. When a portion of the covering has been applied, a sensor (28) is utilized to detect the thickness of the covering. A control apparatus (32) compares the thickness of the covering of material which has been applied with the desired thickness and is subsequently effective to regulate the operation of the spray gun to adaptively apply a covering of a desired thickness with an accuracy of at least plus or minus 0.0015 of an inch (1.5 mils) despite unanticipated process variations.

Derkacs, Thomas↗

NASA NTRS2006

Proteomic Retrieval from Nucleic Acid Depleted Space-Flown Human Cells

Compared to experiments utilizing humans in microgravity, cell-based approaches to questions about subsystems of the human system afford multiple advantages, such as crew safety and the ability to achieve statistical significance. To maximize the science return from flight samples, an optimized method was developed to recover protein from samples depleted of nucleic acid. This technique allows multiple analyses on a single cellular sample and when applied to future cellular investigations could accelerate solutions to significant biomedical barriers to human space exploration. Cell cultures grown in American Fluoroseal bags were treated with an RNA stabilizing agent (RNAlater - Ambion), which enabled both RNA and immunoreactive protein analyses. RNA was purified using an RNAqueous(registered TradeMark) kit (Ambion) and the remaining RNA free supernatant was precipitated with 5% trichloroacetic acid. The precipitate was dissolved in SDS running buffer and tested for protein content using a bicinchoninic acid assay (1) (Sigma). Equal loads of protein were placed on SDS-PAGE gels and either stained with CyproOrange (Amersham) or transferred using Western Blotting techniques (2,3,4). Protein recovered from RNAlater-treated cells and stained with protein stain, was measured using Imagequant volume measurements for rectangles of equal size. BSA treated in this way gave quantitative data over the protein range used (Fig 1). Human renal cortical epithelial (HRCE) cells (5,6,7) grown onboard the International Space Station (ISS) during Increment 3 and in ground control cultures exhibited similar immunoreactivity profiles for antibodies to the Vitamin D receptor (VDR) (Fig 2), the beta isoform of protein kinase C (PKC ) (Fig 3), and glyceraldehyde-3-phosphate dehydrogenase (GAPDH) (Fig 4). Parallel immunohistochemical studies on formalin-fixed flight and ground control cultures also showed positive immunostaining for VDR and other biomarkers (Fig 5). These results are consistent with data from additional antigenic recovery experiments performed on human Mullerian tumor cells cultured in microgravity (8).

Hammond, D. K.↗

NASA NTRS2015

Single-Band and Dual-Band Infrared Detectors

Bias-switchable dual-band infrared detectors and methods of manufacturing such detectors are provided. The infrared detectors are based on a back-to-back heterojunction diode design, where the detector structure consists of, sequentially, a top contact layer, a unipolar hole barrier layer, an absorber layer, a unipolar electron barrier, a second absorber, a second unipolar hole barrier, and a bottom contact layer. In addition, by substantially reducing the width of one of the absorber layers, a single-band infrared detector can also be formed.

Ting, David Z.↗

NASA NTRS2017

Single-Band and Dual-Band Infrared Detectors

Ting, David Z.↗

DOE OSTI2024

Population assignment of migratory Westslope Cutthroat Trout (WCT) in the Clark Fork–Pend Oreille River basin

Abstract Objective The Clark Fork–Pend Oreille River basin of northeastern Washington and the Idaho Panhandle historically supported a robust metapopulation of the Westslope Cutthroat Trout (WCT) Oncorhynchus lewisi, a western native salmonid of high cultural and economic value. The construction of impassible hydroelectric dams and smaller instream barriers has prevented the return of migratory WCT to spawning tributaries, leading to the fragmentation of this metapopulation over the past 100 years. One such impassible barrier is Albeni Falls Dam (AFD) near Newport, Washington, which was completed without fish passage capabilities in 1955. We sought to examine large-scale genetic patterns in the study area and determine the most likely spawning tributary of origin for migratory WCT captured below AFD. Methods We created a genetic baseline representative of populations within the Clark Fork–Pend Oreille River basin from upstream and downstream of the dam using 191 biallelic single-nucleotide polymorphism genetic markers. Our data set included 124 collections, which allowed for an examination of population structure and hatchery influence across the study area and provided a robust tool for population assignment. Population assignment tests were conducted using the program RUBIAS. Result Population assignment tests were successful for all pure WCT of unknown origin despite potential influence from hatchery lineages across the study area. Of 83 migratory WCT captured below AFD, approximately 80% were assigned to tributaries upstream of AFD with a posterior assignment probability of at least 90%. Only one fish was assigned to a tributary downstream of AFD. Conclusion Our results indicate that AFD disrupts the natural metapopulation dynamics of WCT populations in the basin. Passage for WCT at this barrier would reestablish metapopulation connectivity within the basin by allowing migratory individuals to make genetic contributions to populations upstream of the dam.

Wells, Craig D. (ORCID:0000000258513250)↗

NASA NTRS2023

The Development and Use of a Natural Gas / Oxygen Burner Rig for Environmental Barrier Coating and Ceramic Matrix Composite Technology Maturation

This work outlines the development of a new natural gas/oxygen (NG/O 2 ) fueled combustion rig located at the NASA Glenn Research Center for high-temperature environmental durability studies of advanced materials and components at atmospheric pressure. The NG/O 2 burner rig can simulate the high-temperature, high-heat flux, and high-velocity thermal environments encountered in gas turbine engines. It also provides the capability to study environmental effects such as water vapor and other foreign contaminants relevant to these applications. The rig is anticipated to bridge the gap between other laboratory methods such as furnaces, jet-fueled burner rigs, high-heat flux lasers, and more expensive engine rig testing. The NG/O 2 rig is expected to have maximum sample temperature capabilities over 3,000°F (1,649°C) and result in higher water vapor content compared to our Mach 0.3 to Mach 1.0 jet-A burner rigs which is important for characterizing current and next-generation environmental barrier coatings. This paper will provide an overview of the development of the NG/O 2 burner rig, initial characterization, and current research and development efforts on environmental barrier coated ceramic matrix composites.

Burner rig↗

DOE OSTI2024

A reactive molecular dynamics model for uranium/hydrogen containing systems

Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and the computationally expensive nature of quantum-based methods generally required to study such processes. In this regard, we have developed a Chebyshev Interaction Model for Efficient Simulation (ChIMES) that can be employed to compute energies and forces of U and UH3 bulk structures with vacancies and hydrogen interstitials with accuracy similar to that of Density Functional Theory (DFT) while yielding linear scaling and orders of magnitude improvement in computational efficiency. Here, we show that the bulk structural parameters, uranium and hydrogen vacancy formation energies, and diffusion barriers predicted by the ChIMES potential are in strong agreement with the reference DFT data. We then use ChIMES to conduct molecular dynamics simulations of the temperature-dependent diffusion of a hydrogen interstitial and determine the corresponding diffusion activation energy. Our model has particular significance in studies of actinides and other high-Z materials, where there is a strong need for computationally efficient methods to bridge length and time scales between experiments and quantum theory.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Fusion of 12 C+ 24 Mg far below the barrier: Evidence for the hindrance effect

Background: The phenomenon of fusion hindrance may have important consequences on the nuclear processes occurring in astrophysical scenarios, if it is a general behavior of heavy-ion fusion at extreme subbarrier energies, including reactions involving lighter systems, e.g., reactions in the carbon and oxygen burning stages of heavy stars. The hindrance is generally identified by the observation of a maximum of the S-factor vs energy. Whether there is an S-factor maximum at very low energies for systems with a positive fusion Q value is an experimentally challenging question. Purpose: Our aim has been to search for evidence of fusion hindrance in 12 C+ 24 Mg which is a medium-light m system with positive Q value for fusion, besides the heavier cases where hindrance is recognized to be a general phenomenon. 12 C+ 24 Mg is very close to the 16 O + 16 O and 12 C + 12 C systems that are important for the late evolution of heavy stars. Methods: The experiment has been performed in inverse kinematics using the 24 Mg beam from the XTU Tandem accelerator of LNL in the energy range 26-52 MeV with an intensity of 4-8 pnA. The targets were 12 C evaporations 50 mu g/cm 2 thick, isotopically enriched to 99.9%. The fusion-evaporation residues were detected at small angles by a E-Delta E-ToF detector telescope following an electrostatic beam deflector. Results: Previous measurements of fusion cross section for 12 C+ 24 Mg were limited to above-barrier energies. In the present experiment the excitation function has been extended down to similar or equal to 15 mu b and it appears that the S factor develops a clear maximum vs energy, indicating the presence of hindrance. This is the first convincing evidence of an S factor maximum in a medium-light system with a positive fusion Q value. These results have been fitted following a recently suggested method and a detailed analysis within the coupled-channels model that has been performed using a Woods-Saxon potential and including the ground state rotational band of 24 Mg. The coupled-channels calculations give a good account of the data near and above the barrier but overpredict the cross sections at very low energies. Conclusions: The hindrance phenomenon is clearly observed in 12 C+ 24 Mg, and its energy threshold is in reasonable agreement with the systematics observed for several medium-light systems. The fusion cross sections at the hindrance threshold show that the highest value (sigma(s) = 1.6 mb) is indeed found for this system. Therefore it may even be possible to extend the measurements further down in energy to better establish the position of the S-factor maximum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Replacement of Cobalt in Medical Device Sterilization: Current Trends, Opportunities and Barriers to Adoption of X-ray and E-Beam Within the Medical Device Sterilization Market

Radioactive sources, specifically Co-60, are crucially important to the medical device sterilization industry; however, their benefits must be balanced against the need to ensure that the materials are secure. Accelerator-based sterilization methods, including X-ray and E-Beam, can in many cases sufficiently replace Co-60 and ethylene oxide, the dominant modalities currently in use; however, a lack of hands-on experience with accelerators, regulations, and a lack of capacity have hampered faster adoption of these technologies. The market is likely to change, however, given public pressures against ethylene oxide and concerns over the cost and long-term supply chain robustness of Co-60. This may provide an opportunity for growth for accelerator capabilities. Current research at Sandia National Laboratories and Argonne National Laboratory, on behalf of the Department of Energy’s National Nuclear Security Administration Office of Radiological Security, is focused on developing an understanding of the medical device sterilization marketplace, the different modalities that are used to sterilize goods, and the drivers that affect the actors within it. Research at Pacific Northwest National Laboratory, in conjunction with the medical device sterilization industry, has focused on expanding the industry’s understanding of the capabilities of X-ray sterilization and developing data that can inform the industry’s consideration of a transition towards accelerator-based devices.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2025

Best of both worlds: Enforcing detailed balance in machine learning models of transition rates

The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and Kinetic Monte-Carlo (kMC) algorithms, where the state-to-state evolution of the system is represented in terms of a continuous-time Markov chain, are instead frequently relied upon to efficiently predict long-time evolution. The accuracy of kMC simulations however relies on the complete and accurate knowledge of reaction pathways and corresponding kinetics. This requirement becomes extremely stringent in complex systems such as concentrated alloys where the astronomical number of local atomic configurations makes the a priori tabulation of all possible transitions impractical. Machine learning models of transition kinetics have been used to mitigate this problem by enabling the efficient on-the-fly prediction of kinetic parameters. While conventional KMC methods based on transition state theory naturally yield reversible dynamics that exactly obey the detailed balance criterion, providing strong guarantees on the properties of the stationary distribution, many recently-proposed ML-based approaches to barrier predictions provide no such guarantees. In this study, we derive conditions under which physics-informed ML architectures exactly enforce the detailed balance condition by construction, even when relying on non-extensive descriptions of states in terms of local environments around mobile defects. In conclusion, using the diffusion of a vacancy in a concentrated alloy as an example, we show that such ML architectures also exhibit superior performance in terms of prediction accuracy, demonstrating that the imposition of physical constraints can facilitate the accurate learning of barriers at no increase in computational cost.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Metal-facilitated, sustainable nitroarene hydrogenation under ambient conditions

Hydrogenation is a critical reaction in the chemical industry, yielding a range of important compounds such as fine chemicals, pharmachemicals and agrochemicals. However, conventional hydrogenation typically requires pressurized hydrogen, high temperatures and involves noble metal catalysts. Here, we proposed a two-step hydrogenation process, utilizing water as the hydrogen source for the industrially important reduction of nitroarenes to anilines. A metal or reduced metal oxide, which can be obtained from solar thermal or electrochemical reduction, acts as the active site for nitrobenzene adsorption, H 2 O dissociation and in-situ hydrogen generation. Among the 15 metal and reduced metal oxides investigated, Zn and Sn emerged as highly efficient catalysts for the reduction of a broad range of organic nitro compounds under mild conditions, with H 2 utilization efficiency 1-2 orders of magnitude above the state-of-the-art. The presented protocol provides extra dimensions for designing and optimizing conventional hydrogenation process with an alternative pathway. The reactive hydrogen atoms generated in-situ effectively overcome the barriers associated with hydrogen gas dissolution and its subsequent dissociation on the catalyst surface, thereby greatly enhancing the overall effectiveness for the hydrogenation reaction. This research potentially establishes a sustainable, generally applicable alternative to conventional hydrogenation methods, simultaneously presenting a viable solution for renewable energy storage.

25 ENERGY STORAGE↗

DOE OSTI2021

Solid-State Calcium-Ion Diffusion in Ca 1.5 Ba 0.5 Si 5 O 3 N 6

Rechargeable batteries based on multivalent working ions are promising candidates for next-generation high-energy-density batteries. Development of these technologies, however, is largely limited by the low diffusion rate of multivalent ions in solid-state materials, thereby necessitating a better understanding of the design principles that control multivalent-ion mobility. We report Ca 1.5 Ba 0.5 Si 5 O 3 N 6 as a potential calcium solid-state conductor and investigate its Ca migration mechanism by means of ab initio computations and neutron diffraction. This compound contains partially occupied Ca sites in close proximity to each other, providing a unique mechanism for Ca migration. Nuclear density maps obtained with the maximum entropy method from neutron powder diffraction data provide strong evidence for low-energy percolating one-dimensional pathways for Ca-ion migration. Ab initio molecular dynamics simulations further support a low Ca-ion migration barrier of ~400 meV when Ca vacancies are present and reveal a unique "vacancy-adjacent"concerted ion migration mechanism. This work provides a new understanding of solid-state Ca-ion diffusion and insights into the future design of novel cation configurations that utilize the interactions between mobile ions to enable fast multivalent-ion conduction in solid-state materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Ca Cobaltites as Potential Cathode Materials for Rechargeable Ca-Ion Batteries: Theory and Experiment

Rechargeable Ca-based batteries can potentially achieve higher energy capacity than Li-ion batteries. The development of Ca-ion batteries, however, remains in its infancy, especially due to the challenge of finding cathode materials with high reversible capacity. In this work, we investigate properties of Ca cobaltites as Ca-ion intercalation cathodes, by means of density functional theory calculations validated by synthesis and electrochemical measurements. Computationally, we accessed thermodynamic, diffusion properties, energy capacity, and the voltage profiles for four Ca cobaltite compounds of different stoichiometry and Co oxidation states: Ca 3 Co 2 O 6 , CaCo 2 O 4 , Ca 2 Co 2 O 5 , and [Ca 2 CoO 3 ][CoO 2 ] 1.62 . We found good stability and relatively low migration barriers of some Ca cobaltites during cycling with the layered CaCo 2 O 4 having the lowest Ca migration barrier of 0.7 eV and the highest theoretical capacity. To validate our calculations, we synthesized Ca 3 Co 2 O 6 , CaCo 2 O 4 , and [Ca 2 CoO 3 ][CoO 2 ] 1.62 with the Pechini method and, subsequently, to test the electrochemical extraction of Ca.

25 ENERGY STORAGE↗

DOE OSTI2020

Low Energy Implantation into Transition-Metal Dichalcogenide Monolayers to Form Janus Structures

Atomically-thin two-dimensional (2D) materials face significant energy barriers for synthesis and processing into functional metastable phases such as Janus structures. Here, in this study, the controllable implantation of hyperthermal species from pulsed laser deposition (PLD) plasmas is introduced as a top-down method to compositionally engineer 2D monolayers. The kinetic energies of Se clusters impinging on suspended monolayer WS 2 crystals were controlled in the <10 eV/atom range with in situ plasma diagnostics to determine the thresholds for selective top layer replacement of sulfur by selenium for the formation of high quality WSSe Janus monolayers at low (300 °C) temperatures, and bottom layer replacement for complete conversion to WSe 2 . Atomic-resolution electron microscopy and spectroscopy in tilted geometry confirm the WSSe Janus monolayer. Molecular dynamics simulations reveal that Se clusters implant to form disordered metastable alloy regions, which then recrystallize to form highly ordered structures, opening the door for low-energy implantation by PLD as a novel method to explore the synthesis of 2D Janus layers and alloys of variable composition.

2D materials↗

DOE OSTI2026

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

Methane C–H activation at transition-metal sites often involves electronic structures that challenge conventional single-reference electronic structure descriptions. Although Kohn–Sham density functional theory (DFT) is widely used to study catalytic trends, its reliability for reactions involving strongly correlated species remains uncertain. Here we present a systematic multireference investigation of methane activation at metal–organic framework (MOF) node catalysts across the 3d transition-metal series. We introduce an automated workflow for active space selection to enable consistent application of multireference methods, including multiconfiguration pair-density functional theory and n-electron valence state perturbation theory, to these catalytic systems. These calculations show substantial static correlation in the C–H activation reaction step and predict activation barriers that differ from DFT by 30–70 kJ mol–1, with DFT often qualitatively disagreeing in barrier height trends across transition metals. Analysis of multireference wave functions shows that reactivity is governed by the electronic structure of the M–O moiety along a continuum from metal–oxo to oxyl radical and O biradical character. Increased oxygen-centered spin density and weakened M–O bonding are identified as descriptors of catalytic activity which correlate with lower activation barriers.

Wardzala, Jacob↗