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At least 469 records · Page 26

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Design, Fabrication, and Screening of Environmental‐Thermal Barrier Coatings Prepared by Ultrafast High‐Temperature Sintering

Abstract The demand for more efficient gas turbines relies heavily on the development of new environmental‐thermal barrier coatings (ETBCs). However, there is still uncertainty about which alloys and composites will be used for the next generation of turbine blades, as well as the most promising coating materials. Herein, an ETBCs development strategy is presented by integrating the coating design, synthesis, and screening using an ultrafast high temperature sintering (UHS) technique to accelerate coating improvements. The initial basis for composition selection is their thermal expansion mismatch with the substrate alloys; for which a temperature‐dependent coefficient of thermal expansion database is created. By combining tape casting method with the UHS technique a high‐throughput synthesis of single and multi‐layer coatings are realized with different compositions, layer stacking sequences, and layer thicknesses. To evaluate the coatings, thermal cycling tests from room temperature to 1300 °C are conducted. The approach enabled coatings on objects with complex geometries, multi‐layer ETBCs, and porosity tailoring by using staged UHS that runs with different temperatures and durations. The fast iteration strategy is more cost‐effective for the screening of ETBCs compared to conventional methods and greater throughput which can be further extended for rapid optimization of other materials systems.

Xie, Hua↗

DOE OSTI2026

Chemomechanical origin of morphological disparity in lithium metal electrodeposition

The morphology of electrochemically deposited lithium (Li) critically governs the cycling stability and safety of Li metal batteries, yet the underlying controlling factors remain poorly understood. Even within the same coin cell, Li deposits can exhibit strikingly different morphologies, for example, sparse whiskers coexisting with particle-like deposits, indicting strong local variations in growth conditions. By combining cryogenic transmission electron microscopy with phase-field modeling, we here identify the root cause of this disparity. We reveal that the morphological divergence originates from the variations in structure and chemical composition of the initial SEI layer formed on the copper (Cu) substrate. These variations arise from substrate defects that induce localized electrochemical fields, driving selective dissociation of either solvent or salt, producing SEI layers with distinct chemomechanical properties. Solvent-derived organic SEI favors whisker growth, whereas salt-derived SEI promotes particle formation. This study establishes a direct mechanistic link between SEI chemomechanical properties and Li morphology, providing design principles for tailoring SEI layers to control Li deposition

energy storage↗

DOE OSTI2018

Diterpene Synthase-Catalyzed Biosynthesis of Distinct Clerodane Stereoisomers

The diterpene synthase clerodienyl diphosphate synthase 1 (PvCPS1) from the crop plant switchgrass (Panicum virgatum) stereoselectively converts (E,E,E)-geranylgeranyl diphosphate (GGPP) into the clerodane natural product, cis-trans-clerodienyl diphosphate (CLPP, 1). Structure-guided point mutations of PvCPS1 redirected product stereoselectivity toward the formation of a rare cis-clerodane diastereomer, cis-cis-CLPP (2). Additionally, an alternative cis-clerodane diastereomer, (5S,8S,9R,10R)-13Z-CLPP (3), was produced when treating PvCPS1 and select variants thereof with the cis-prenyl substrate (Z,Z,Z)-nerylneryl diphosphate (NNPP). These results support the hypothesis that substrate configuration and minor active-site alterations impact precatalysis substrate folding in the stereoselective biosynthesis of clerodane diterpenoid scaffolds, and can be employed to provide enzymatic access to a broader range of bioactive clerodane natural products.

09 BIOMASS FUELS↗

DOE OSTI2017

The Drug-Resistant Variant P167S Expands the Substrate Profile of CTX-M β-Lactamases for Oxyimino-Cephalosporin Antibiotics by Enlarging the Active Site upon Acylation

β-Lactamases are enzymes produced by bacterial cells that provide resistance to β-lactam antibiotics. The CTX-M class of β-lactamases provides resistance against the antibiotic, cefotaxime, but not a related oxyimino-cephalosporin antibiotic, ceftazidime. β-lactamases that carry the P167S substitution, however, have been reported to provide ceftazidime resistance. The mechanism by which the P167S substitution expands the substrate profile of CTX-M enzymes is not known. In this study, CTX-M-14 was used as the model enzyme to study the structural changes caused by the P167S mutation that may accelerate ceftazidime turnover. X-ray crystallography was used to determine the structures of the CTX-M-14 P167S apo-enzyme along with the structures of the S70G/P167S, E166A/P167S and E166A mutant enzymes complexed with ceftazidime as well as the E166A/P167S apo-enzyme. The S70G and E166A mutations allow the capture of the enzyme-substrate complex and acylated forms of the ceftazidime molecule, respectively. The results showed a large conformational change in the Ω-loop of the CTX-M-14 ceftazidime acyl-enzyme complex of the P167S mutant but not in the enzyme-substrate complex suggesting the conformational change occurs upon acylation. The conformational change results in a larger active site cavity that prevents steric clash between the aminothiazole ring of ceftazidime and the Asn170 residue in the Ω-loop, allowing for accommodation of ceftazidime for hydrolysis. In addition, the conformational change in the Ω-loop was not observed in the E166A/P167S apoenzyme, suggesting the presence of acylated ceftazidime influences the conformational change. Finally, the E166A acyl-enzyme structure with ceftazidime did not exhibit the altered Ω-loop conformation, indicating the P167S substitution is required for the change. Taken together, the results reveal that the P167S substitution and the presence of acylated ceftazidime both drive the structure towards a conformational change of the Ω-loop and that in CTX-M P167S enzymes found in drug-resistant bacteria this will lead to increased ceftazidime hydrolysis. Lastly, this study demonstrates how a naturally occurring substitution can dramatically alter the active site to expand the substrate profile of an enzyme due to antibiotic selective pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Subnanometer Substructures in Nanoassemblies Formed from Clusters under a Reactive Atmosphere Revealed Using Machine Learning

Size-selected clusters, soft-landed on an oxide substrate, is a promising and highly tunable material for heterogeneous catalysis. Agglomeration of the deposited clusters, however, leads to changes in the particle properties and structure. The latter for such cluster assemblies can also be different from that in self standing nanoparticles of similar sizes. To monitor the formation of such complex materials, in situ studies at different length scales are required. Toward that goal, we combined small-angle X-ray scattering (SAXS), X-ray absorption near-edge structure (XANES) spectroscopy, ab initio simulations, and machine learning (artificial neural network) techniques. We detected significant differences between the sizes of particle agglomerates, as probed by SAXS, and the sizes of locally ordered regions, as seen by XANES. We interpret these differences as an evidence for the fractal, grape-cluster-like structure of the agglomerates; thus, XANES and SAXS provide highly complementary structural information. This finding can have a profound effect on our understanding of particle sintering and assembly processes and of structure properties relationship in ultradispersed metal catalysts in reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Characterization of Ultrathin Polymer Films Using p-polarized ATR-FTIR and Its Comparison with XPS

Here, we report on the chemical analysis of ultrathin (10 nm) polymer films using attenuated total reflectance (ATR)–FTIR technique based on p-polarized IR light and two types of enhancing substrates, i.e. metallic (Au) and dielectric (Si). We selected low temperature plasma treated ~10 nm-thick polystyrene films as a test case for demonstrating the capability of the p-polarized ATR-FTIR whose performance was further compared with the conventional X-ray photoelectron spectroscopy (XPS) techniques. Although the ATR-FTIR cannot be used for quantitatively determining elemental compositions in polymers at which XPS excels, it allows to be operated under non-vacuum conditions and study hydrogen containing moieties. By correcting the contact condition between polymer surface and ATR prism, the relative concentration of the chemical bonds from different samples can be compared. Since ATR-FTIR and XPS provide complementary information on chemical bonds, their combination provides a powerful approach for studying the composition and bonding of polymers.

36 MATERIALS SCIENCE↗

DOE OSTI2021

On the Mechanism of Catalytic Decarboxylation of Carboxylic Acids on Carbon-Supported Palladium Hydride

The high chemical stability of aliphatic carboxylic acid makes catalytic decarboxylation at low temperatures challenging. We show that arylaliphatic acids (Ar-CnH2n-COOH, n = 1) decarboxylate on carbon-supported Pd nanoparticles (Pd/C) at 90 °C with 100% selectivity. In situ XANES during decarboxylation of preadsorbed substrates indicates that the active phase is a-phase palladium hydride (a-PdHx). The reaction rate is enhanced by one order of magnitude when hydrogen is preadsorbed. Tracing deuterium labeling positions, it is concluded that carboxylic acid (Ar-CnH2n-COOH) undergoes an a-C-H bond dissociation on the Pd surface to the Ar-(CH2)n-1-CH*-COO* intermediate in the first step, followed by the C-COO scission, and finally, Ar-(CH2)n-1- CH* reacts with two sorbed H to produce Ar-(CH2)n-1-CH3. The high rates are related to the concentration of hydride present on the catalyst particles to complete the catalytic cycle in a Mars-van Krevelen-type mechanism and the rate of H/D exchange at the a-C- H position.

Pd/C catalyst, palladium hydride, arylaliphatic ca↗

DOE OSTI2021

Structural Characterization of the Reaction and Substrate Specificity Mechanisms of Pathogenic Fungal Acetyl-CoA Synthetases

Acetyl CoA synthetases (ACSs) are Acyl-CoA/NRPS/Luciferase (ANL) superfamily enzymes that couple acetate with CoA to generate acetyl CoA, a key component of central carbon metabolism in eukaryotes and prokaryotes. Normal mammalian cells are not dependent on ACSs, while tumor cells, fungi, and parasites rely on acetate as a precursor for acetyl CoA. Consequently, ACSs have emerged as a potential drug target. As part of a program to develop antifungal ACS inhibitors, we characterized fungal ACSs from five diverse human fungal pathogens using biochemical and structural studies. ACSs catalyze a two-step reaction involving adenylation of acetate followed by thioesterification with CoA. Our structural studies captured each step of these two half-reactions including the acetyl-adenylate intermediate of the first half-reaction in both the adenylation conformation and the thioesterification conformation and thus provide a detailed picture of the reaction mechanism. We also used a systematic series of increasingly larger alkyl adenosine esters as chemical probes to characterize the structural basis of the exquisite ACS specificity for acetate over larger carboxylic acid substrates. Consistent with previous biochemical and genetic data for other enzymes, structures of fungal ACSs with these probes bound show that a key tryptophan residue limits the size of the alkyl binding site and forces larger alkyl chains to adopt high energy conformers, disfavoring their efficient binding. Together, our analysis provides highly detailed structural models for both the reaction mechanism and substrate specificity that should be useful in designing selective inhibitors of eukaryotic ACSs as potential anticancer, antifungal, and antiparasitic drugs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Permafrost microbial communities and functional genes are structured by latitudinal and soil geochemical gradients

Permafrost underlies approximately one quarter of Northern Hemisphere terrestrial surfaces and contains 25–50% of the global soil carbon (C) pool. Permafrost soils and the C stocks within are vulnerable to ongoing and future projected climate warming. The biogeography of microbial communities inhabiting permafrost has not been examined beyond a small number of sites focused on local-scale variation. Permafrost is different from other soils. Perennially frozen conditions in permafrost dictate that microbial communities do not turn over quickly, thus possibly providing strong linkages to past environments. Thus, the factors structuring the composition and function of microbial communities may differ from patterns observed in other terrestrial environments. Here, we analyzed 133 permafrost metagenomes from North America, Europe, and Asia. Permafrost biodiversity and taxonomic distribution varied in relation to pH, latitude and soil depth. The distribution of genes differed by latitude, soil depth, age, and pH. Genes that were the most highly variable across all sites were associated with energy metabolism and C-assimilation. Specifically, methanogenesis, fermentation, nitrate reduction, and replenishment of citric acid cycle intermediates. This suggests that adaptations to energy acquisition and substrate availability are among some of the strongest selective pressures shaping permafrost microbial communities. The spatial variation in metabolic potential has primed communities for specific biogeochemical processes as soils thaw due to climate change, which could cause regional- to global- scale variation in C and nitrogen processing and greenhouse gas emissions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Redundancy of einselected information in quantum Darwinism: The irrelevance of irrelevant environment bits [Separating the wheat from the chaff: Redundancy and relevant information in quantum Darwinism]

Here, the objective, classical world emerges from the underlying quantum substrate via the proliferation of redundant copies of selected information into the environment, which acts as a communication channel, transmitting that information to observers. These copies are independently accessible, allowing many observers to reach consensus about the state of a quantum system via its imprints in the environment. Quantum Darwinism recognizes that the redundancy of information is thus central to the emergence of objective reality in the quantum world. However, in addition to the “quantum system of interest,” there are many other systems “of no interest” in the Universe that can imprint information on the common environment. There is therefore a danger that the information of interest will be diluted with irrelevant bits, suppressing the redundancy responsible for objectivity. We show that mixing of the relevant (the “wheat”) and irrelevant (the “chaff”) bits of information makes little quantitative difference to the redundancy of the information of interest. Thus, we demonstrate that it does not matter whether one separates the wheat (relevant information) from the (irrelevant) chaff: The large redundancy of the relevant information survives dilution, providing evidence of the objective, effectively classical world.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Surface termination effect of $\mathrm{SrTiO_3}$ substrate on ultrathin $\mathrm{SrRuO_3}$

A uniform 1-unit-cell-high step on the SrTiO 3 (STO) substrate is a prerequisite for growing high-quality epitaxial oxide heterostructures. However, it is inevitable that defects induced by mixed substrate-surface termination exist at the interface, significantly impacting the properties of ultrathin films. Here we microscopically identify the origin for the lateral inhomogeneity in the growth of ultrathin SrRuO3 films due to the step effects of SrTiO 3 (001). By using atomic-resolved scanning transmission electron microscopy, we observe two distinct types of step propagation along the [011] and [$0\bar{1}1$] crystallographic direction in SrTiO 3 -SrRuO 3 heterostructures, respectively. In particular, the type-II [$0\bar{1}1$] step results in lateral discontinuity of monolayer SrRuO 3 and originates from the SrO-terminated regions along the TiO 2 -terminated step edge. Such an induced lateral discontinuity should be responsible for the distinct electronic and magnetic properties of monolayer SrRuO 3 . Our findings underscore the critical importance of using single-termination STO substrate to achieve high-quality termination-selective films and to unveil the intrinsic properties of epitaxial films in the atomic limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Natural resource landscapes of a marine bacterium reveal distinct fitness-determining genes across the genome: Natural resource landscapes of a marine bacterium

Not provided.

Microbiology↗

DOE OSTI2018

Preparation of Aluminum Oxide Films Under Water Exposure – Preliminary Report on 1100 Series Alloys

This report describes laboratory experiments performed to produce oxyhydroxide (oxide) films on aluminum 1100 series alloy substrates at various water/temperature conditions. The aluminum alloys selected in this program are types used on aluminum-clad research reactor fuel, and the water/temperature conditions are selected to produce film structures that would be prototypic to those formed on the fuel as a result of reactor exposure and post-discharge water and/or dry storage exposure. The experimental set-up and results to characterize the oxide morphology, thickness, structure, and chemical composition are reported. The results from this work will be compared to oxide characterizations of fuel cladding alloys that have been exposed to actual reactor and post-discharge service conditions. The aim is to develop a laboratory protocol to produce specimens for further studies for response under drying and radiation conditions. The work in this report is interim results and preliminary information prepared under Task 6, Milestone 6.1 in TTQAP SRNL-RP-2018-00610 as part of the action plan described in Ref. [1]. Additional experimental milestones are in progress and will be reported upon completion.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Preparation of Aluminum Oxide Films Under Water Exposure – Preliminary Report on 1100 Series Alloys

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1980

Stability of an optically contacted etalon to cosmic radiation

An investigation has been completed to determine the effects of prolonged exposure to cosmic radiation on Zerodur spacing elements used between two dielectric reflectors on silica substrates in the plane Fabry-Perot etalon selected for flight in the Dynamics Explorer satellite. The measured radiation expansion coefficient for Zerodur is approximately -4.0 x 10 to the -12th/rad. In addition to the overall change in gap dimension, test data indicate a degradation in etalon parallelism, which is ascribed to the different doses received by the three spacers due to their differing distances from a Co-60 source. The effect is considered to be of practical use in the tuning and parallelism adjustment of fixed gap etalons. The variation is small enough not to pose a problem for the satellite instrument where expected radiation doses are less than 10,000 rads.

Killeen, T. L.↗

NASA NTRS1990

Peeled film GaAs solar cell development

Thin-film, single-crystal gallium arsenide (GaAs) solar cells could exhibit a specific power approaching 700 W/kg including coverglass. A simple process has been described whereby epitaxial GaAs layers are peeled from a reusable substrate. This process takes advantage of the extreme selectivity of the etching rate of aluminum arsenide (AlAs) over GaAs in dilute hydrofluoric acid. The feasibility of using the peeled film technique to fabricate high-efficiency, low-mass GaAs solar cells is presently demonstrated. A peeled film GaAs solar cell was successfully produced. The device, although fractured and missing the aluminum gallium arsenide window and antireflective coating, had a Voc of 874 mV and a fill factor of 68 percent under AM0 illumination.

Wilt, D. M.↗

NASA NTRS2011

Carbon Dioxide Gas Sensors and Method of Manufacturing and Using Same

A gas sensor includes a substrate and a pair of interdigitated metal electrodes selected from the group consisting of Pt, Pd, Au, Ir, Ag, Ru, Rh, In, and Os. The electrodes each include an upper surface. A first solid electrolyte resides between the interdigitated electrodes and partially engages the upper surfaces of the electrodes. The first solid electrolyte is selected from the group consisting of NASICON, LISICON, KSICON, and .beta.''-Alumina (beta prime-prime alumina in which when prepared as an electrolyte is complexed with a mobile ion selected from the group consisting of Na.sup.+, K.sup.+, Li.sup.+, Ag.sup.+, H.sup.+, Pb.sup.2+, Sr.sup.2+ or Ba.sup.2+). A second electrolyte partially engages the upper surfaces of the electrodes and engages the first solid electrolyte in at least one point. The second electrolyte is selected from the group of compounds consisting of Na.sup.+, K.sup.+, Li.sup.+, Ag.sup.+, H.sup.+, Pb.sup.2+, Sr.sup.2+ or Ba.sup.2+ ions or combinations thereof.

Hunter, Gary W.↗

NASA NTRS2011

Thermal Energy for Lunar In Situ Resource Utilization: Technical Challenges and Technology Opportunities

Oxygen production from lunar raw materials is critical for sustaining a manned lunar base but is very power intensive. Solar concentrators are a well-developed technology for harnessing the Sun s energy to heat regolith to high temperatures (over 1375 K). The high temperature and potential material incompatibilities present numerous technical challenges. This study compares and contrasts different solar concentrator designs that have been developed, such as Cassegrains, offset parabolas, compound parabolic concentrators, and secondary concentrators. Differences between concentrators made from lenses and mirrors, and between rigid and flexible concentrators are also discussed. Possible substrate elements for a rigid mirror concentrator are selected and then compared, using the following (target) criteria: (low) coefficient of thermal expansion, (high) modulus of elasticity, and (low) density. Several potential lunar locations for solar concentrators are compared; environmental and processing-related challenges related to dust and optical surfaces are addressed. This brief technology survey examines various sources of thermal energy that can be utilized for materials processing on the lunar surface. These include heat from nuclear or electric sources and solar concentrators. Options for collecting and transporting thermal energy to processing reactors for each source are examined. Overall system requirements for each thermal source are compared and system limitations, such as maximum achievable temperature are discussed.

Gordon, Pierce E. C.↗