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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A Comparative Study of Ethanol Upgrading to Butadiene Over Rare Earth Elements Incorporated in Dealuminated Beta Zeolites

Copper and rare earth element-containing dealuminated Beta zeolites (CuREE/deAlBeta) are promising catalysts for the conversion of ethanol to C 3+ olefins en route to sustainable aviation fuel. Product selectivities over CuREE/deAlBeta depend on the identity of the REE. Here, in this study, a suite of La/deAlBeta catalysts of varied La loading are prepared, and their reactivities, selectivities, and apparent C-C coupling kinetics in the cascade reaction between ethanol and acetaldehyde are reported. Ex situ and in situ titrations to quantify Lewis acidic La sites quantify distinct numbers of sites, suggesting a distribution of site types. Across a series of REE/deAlBeta catalysts (REE = Y, La, Lu, Yb, Gd), the selectivity to secondary products correlates with the pyridine heats of adsorption at REE Lewis acid sites. The turnover frequency (per Lewis acid site) for C–C coupling was similar across the series of REE/deAlBeta catalysts. Y/deAlBeta and La/deAlBeta, which have the most disparate secondary product selectivities, had similar kinetics for C–C coupling. These findings demonstrate the complexity of quantifying active sites in REE/deAlBeta zeolites, and the sensitivity of the selectivity, but not the reactivity for C–C coupling, to the identity of the REE atom in REE/deAlBeta zeolites.

alcohol upgrading↗
DOE OSTI2024

Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data

Abstract Surface segregation, whereby the surface composition of an alloy differs systematically from the bulk, has historically been hard to study, because it requires experimental and modeling methods that span alloy composition space. In this work, we study surface segregation in catalytically relevant noble and platinum‐group metal alloys with a focus on three ternary systems: AgAuCu, AuCuPd, and CuPdPt. We develop a data set of 2478 fcc slabs with those compositions including all three low‐index crystallographic orientations relaxed with Density Functional Theory using the PBEsol functional with D3 dispersion corrections. We fine‐tune a machine learning model on this data and use the model in a series of 1800 Monte Carlo simulations spanning ternary composition space for each surface orientation and ternary chemical system. The results of these simulations are validated against prior experimental surface segregation data collected using composition spread alloy films for AgAuCu and AuCuPd. Our findings reveal that simulations conducted using the (110) orientation most closely match experimentally observed surface segregation trends, and while predicted trends qualitatively match observation, biases in the PBEsol functional limit numeric accuracy. This study advances understanding of surface segregation and the utility of computational studies and highlights the need for further improvements in simulation accuracy.

Chemistry↗
DOE OSTI2020

A Comparative Review of Metal-Based Charge Carriers in Nonaqueous Flow Batteries

Energy storage is becoming the chief barrier to the utilization of more renewable energy sources on the grid. With independent service operators aiming to acquire gigawatts in the next 10–20 years, there is a large need to develop a suite of new storage technologies. Redox flow batteries (RFB) may be part of the solution if certain key barriers are overcome. This review focuses on a particular kind of RFB based on nonaqueous media that promises to meet the challenge through higher voltages than the organic and aqueous variants. This class of RFB is divided into three groups: molecular, macromolecular, and redox-targeted systems. The growing field of theoretical modeling is also reviewed and discussed.

25 ENERGY STORAGE↗
DOE OSTI2020

Comparing Trace Element Bioaccumulation and Depuration in Snails and Mayfly Nymphs at a Coal Ash–Contaminated Site

In this work, we examined the bioaccumulation of essential (Cu, Fe, Se, and Zn) and nonessential (As and Hg) trace elements in 2 aquatic invertebrate species (adult snails and mayfly nymphs) with different feeding habits at the site of a coal ash spill. Differences in food web pathway, exposure concentrations, and biological processing affected bioaccumulation patterns in these species. Mayflies had higher body burdens, but snails had higher retention of most elements studied.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

Thermal insulation versus capacitance: A simulation experiment comparing effects of shade and hyporheic exchange on daily and seasonal stream temperature cycles

In streams where water temperatures stress native biota, management of riparian shade or hyporheic exchange are both considered viable management strategies for reducing the peaks of daily and seasonal stream channel temperature cycles. Although shade and hyporheic exchange may have similar effects on stream temperatures, their mechanisms differ. Improved understanding of the heat-exchange mechanisms influenced by shade and hyporheic exchange will aid in the appropriate application of either stream temperature management strategy. To illustrate a conceptual model highlighting shade as ‘thermal insulation’ and hyporheic exchange imparting ‘thermal capacitance’ to a stream reach, we conducted an in-silico simulation modelling experiment increasing shade or hyporheic exchange parameters on an idealized, hypothetical stream. We assessed the potential effects of increasing shade or hyporheic exchange on a stream reach using an established process-based heat-energy budget model of stream-atmosphere heat exchange and incorporated an advection-driven hyporheic heat exchange routine. The model tracked heat transport through the hyporheic zone and exchange with the stream channel, while including the effects of hyporheic water age distribution on upwelling hyporheic temperatures. Results showed that shade and hyporheic exchange similarly damped diurnal temperature cycles and differentially altered seasonal cycles of our theoretical stream. In winter, hyporheic exchange warmed simulated channel temperatures whereas shade had little effect. In summer, both shade and hyporheic exchange cooled channel temperatures, though the effects of shade were more pronounced. Our simple-to-grasp analogies of ‘thermal insulation’ for shade effects and ‘thermal capacitance’ for hyporheic exchange effects on stream temperature encourage more accurate conceptualization of complex, dynamic heat exchange processes among the atmosphere, stream channel, and alluvial aquifer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Comparative study on the novel umami‐active peptides of the whole soybeans and the defatted soybeans fermented soy sauce

Abstract BACKGROUND Two kinds of soy sauce produced via fermentation of the whole soybeans and the defatted soybeans (soy sauce termed ‘SSS’ and ‘SSD’, respectively) were subjected to the treatment using aqueous ethanol solutions with high concentrations. Then tasty peptides were separated from SSS and SSD by sensory guided fractionation, using macroporous resin and reverse‐phase high‐performance liquid chromatography (RP‐HPLC), and identified by ultra‐performance liquid chromatography quadrupole time‐of‐flight tandem mass spectrometry (UPLC‐Q‐TOF‐MS/MS). Results The result showed that umami‐active fractions and ≤ 3 kDa peptides were mainly concentrated in the supernatants resulted from the treatment with 60% ethanol and the precipitates resulted from the treatment with 80% ethanol. The contents of ammonia nitrogen, non‐salt solids, bitter amino acids, amino acids in peptides and the proportion of ≤ 3 kDa peptides in SSS were higher than those in SSD. Sixteen and fourteen tasty peptides were separated from SSS and SSD, among them five dipeptides (γ‐Glu‐Glu, Glu‐Glu, γ‐Glu‐Cys, γ‐Glu‐Leu, Glu‐Leu and Ile‐Glu) with a glutamic acid residue were identified both in SSS and SSD, which have been reported as umami/kokumi‐active peptides in soy sauce. Several peptides identified from SSS (Thr‐Gly‐Cys, Gly‐Leu‐Glu, Val‐Glu‐Ala‐Leu and Gly‐Gly‐Gly‐Glu) and SSD (Asp‐Arg, Asp‐Ala‐Glu, Glu‐Val‐Cys and Gly‐Gly‐Gly‐Glu) are tasty and/or umami‐active peptides but have not been reported as tasty peptides in the past. Conclusion Most of the peptides separated from SSD and SSS could impart an umami‐enhancing effect on soy sauce, and the marginally more kokumi and bitterness hydrophobic peptides were found in SSS than SSD. © 2020 Society of Chemical Industry

Zhu, Xiping↗
DOE OSTI2022

Plasma‐driven biocatalysis: In situ hydrogen peroxide production with an atmospheric pressure plasma jet increases the performance of OleT JE when compared to adding the same molar amount of hydrogen peroxide in bolus

Abstract Enzymes like fatty acid peroxygenase OleT JE are desirable enzymes for the industry. While they require inexpensive hydrogen peroxide for activity, the same hydrogen peroxide also causes overoxidation of their reactive heme center. Here, we generate hydrogen peroxide slowly in situ using the Cooperation in Science and Technology (COST)‐Jet, an atmospheric pressure plasma jet, to avoid overoxidizing OleT JE . The COST‐Jet was operated in helium with a water admixture to provide hydrogen peroxide for OleT JE activity. This helium/water admixture produced the highest enzyme turnover numbers after 2 min of treatment. These turnover numbers were even superior to using an equimolar amount of hydrogen peroxide to treat the enzymes exogenously, showing that this plasma source can provide a reliable amount of reaction mediator to support OleT JE activity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Comparative analysis of sublimation and thermal decomposition of TATB

This experimental study investigated the effects of confinement, starting mass, and heating rate on TATB thermal decomposition and sublimation using a combined Thermo-Gravimetric Analyzer and Differential Scanning Calorimetry (TGA/DSC) instrument. The confinement of volatile products was varied using different pinhole sizes with TGA/DSC pans. The measurements showed the open pan experiments without lids/pinholes resulted in complete sublimation of TATB between 320 °C and 360 °C. The heat of sublimation was determined to be 176 kJ/mol (42 kcal /mol), consistent with literature data obtained from other experimental techniques. The use of pinholes suppressed the sublimation of TATB such that the decrease in pinhole size resulted in 1) an increase in the enthalpy of reaction and an increase in the amount of carbonaceous material remaining at the end of decomposition, and 2) convergence of the two peak temperatures corresponding to maximum heat flow and maximum weight loss. Also, a transition from a two-exotherm thermal decomposition behavior towards a single-exotherm occurred as the pinhole size was decreased for a given starting mass or as the starting mass was increased for a given pinhole size. These results indicate the kinetics of TATB sublimation, TATB thermal decomposition, and gas diffusion out of a TGA/DSC pan can all compete and result in significantly different enthalpies, amounts of remaining materials, and peak temperatures depending on the pinhole size and starting mass used in the measurements. Furthermore, the results also indicate precise control of process variables (pinhole size, starting mass, and heating rate) in TGA/DSC measurements is required for thermal safety assessment of explosives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Interband Transitions and Critical Points of Single-Crystal Thoria Compared with Urania

The interband transitions of UO 2 are validated independently through cathode luminescence. A picture emerges consistent with density functional theory. While theory is generally consistent with experiment, it is evident from the comparison of UO 2 and ThO 2 that the choice of functional can significantly alter the bandgap and some details of the band structure, in particular at the conduction band minimum. Strictly ab initio predictions of the optical properties of the actinide compounds, based on density functional theory alone, continue to be somewhat elusive.

42 ENGINEERING↗
DOE OSTI2023

Assembly and comparative genome analysis of a Patagonian Aureobasidium pullulans isolate reveals unexpected intraspecific variation

Aureobasidium pullulans is a yeast-like fungus with remarkable phenotypic plasticity widely studied for its importance for the pharmaceutical and food industries. So far, genomic studies with strains from all over the world suggest they constitute a genetically unstructured population, with no association by habitat. However, the mechanisms by which this genome supports so many phenotypic permutations are still poorly understood. Recent works have shown the importance of sequencing yeast genomes from extreme environments to increase the repertoire of phenotypic diversity of unconventional yeasts. In this study, we present the genomic draft of A. pullulans strain from a Patagonian yeast diversity hotspot, re-evaluate its taxonomic classification based on taxogenomic approaches, and annotate its genome with high-depth transcriptomic data. Here, our analysis suggests this isolate could be considered a novel variant at an early stage of the speciation process. The discovery of divergent strains in a genomically homogeneous group, such as A. pullulans, can be valuable in understanding the evolution of the species. The identification and characterization of new variants will not only allow finding unique traits of biotechnological importance, but also optimize the choice of strains whose phenotypes will be characterized, providing new elements to explore questions about plasticity and adaptation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Identification of Collectible Items in the Rancor Microworld Simulator Compared to Full-scope Studies

Most studies collecting reliability data in human reliability analysis (HRA) have concentrated on research using full-scope simulators and actual operators. However, several researchers have found that there are challenges to collecting the variety of items as well as the amount of data needed to support HRA. As an opposite and complementing approach to the full-scope study, Idaho National Laboratory (INL) has developed a simplified simulator, i.e., Rancor Microworld, for generating HRA data based on student subjects. This paper aims to identify collectible items in Rancor Microworld versus full-scope simulators. In this paper, collectible items and their different analysis levels in Rancor Microworld are identified in comparison with full-scope simulators. Then, how to treat the items is suggested with experiment directions that will be treated in the future.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

A comparative analysis of residual stresses from friction stir processing of aluminum cast 380 and wrought 7075 alloy sheets: experimental characterization and modeling

Residual stresses are often overlooked in friction stir processing (FSP), but their significant impact on fatigue performance necessitates their consideration in optimizing processing parameters. The first step in this effort is understanding how process conditions influence residual stress distributions, especially across different alloys. This study focuses on determining and explaining the through-thickness residual stress variations and the effect of process temperature on the residual stress magnitude in wrought AA7075 and cast AA380.0 alloys. Additionally, for AA380.0, the impact of a second FSP pass was investigated. To achieve this, hole-drilling electronic speckle pattern interferometry (ESPI) and the thermal pseudo-mechanical (TPM) model within finite element analysis were employed to study the 3D distributions of in-plane residual stresses in processed samples under various conditions. A key finding was the varying impact of process temperatures on residual stress magnitudes. Higher process temperatures reduced stresses in AA380.0 but increased them in AA7075. Additionally, the through-thickness stress distributions differed between the two alloys. Further analysis revealed that yield stresses are crucial in explaining these phenomena and the effects of additional FSP passes. Further, this fundamental understanding will be vital in guiding the efforts to mitigate residual stresses and assess their impact on the performance of FSP aluminum alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Comparative Metagenomic Analysis of Specified Microorganisms in Groundwater for Non-Sterilized Pharmaceutical Products

In pharmaceutical manufacturing, ensuring product safety involves the detection and identification of microorganisms with human pathogenic potential, including Burkholderia cepacia complex (BCC), Escherichia coli, Pseudomonas aeruginosa, Salmonella enterica, Staphylococcus aureus, Clostridium sporogenes, Candida albicans, and Mycoplasma spp., some of which may be missed or not identified by traditional culture-dependent methods. In this study, we employed a metagenomic approach to detect these taxa, avoiding the limitations of conventional cultivation methods. We assessed the groundwater microbiome’s taxonomic and functional features from samples collected at two locations in the spring and summer. All datasets comprised 436–557 genera with Proteobacteria, Bacteroidota, Firmicutes, Actinobacteria, and Cyanobacteria accounting for > 95% of microbial DNA sequences. The aforementioned species constituted less than 18.3% of relative abundance. Escherichia and Salmonella were mainly detected in Hot Springs, relative to Jefferson, while Clostridium and Pseudomonas were mainly found in Jefferson relative to Hot Springs. Multidrug resistance efflux pumps and BlaR1 family regulatory sensor-transducer disambiguation dominated in Hot Springs and in Jefferson. These initial results provide insight into the detection of specified microorganisms and could constitute a framework for the establishment of comprehensive metagenomic analysis for the microbiological evaluation of pharmaceutical-grade water and other non-sterile pharmaceutical products, ensuring public safety.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Global lessons: a comparative analysis of nuclear gamification's impact in American and British students

The global nuclear skills shortage demands urgent educational investment, particularly for students aged 11–18. To help address this, we have introduced RAD Ratings, an interactive card game designed to improve the teaching of nuclear concepts to students, which includes subjects such as half-lives, types of radiation, and radionuclide applications. RAD Ratings has already been successfully piloted in the United Kingdom and in this paper, we present a comparison in selected American schools for the first time. Snapshot survey results show RAD Ratings improve interest in nuclear science and careers, offering insights into gamification’s potential to improve engagement across different geographic locations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗