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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 289 records · Page 16

Nanotube Production Devices Expand Research Capabilities

In order for the Hubble Space Telescope to take incredible, never-seen-before shots of celestial bodies and then send them back to Earth, the spacecraft needs power. While in orbit, Hubble cannot plug into an electrical outlet or stop at a store for some batteries. One of the ways NASA supplies power aboard a spacecraft is by harnessing energy from the most powerful entity in the solar system: the Sun. Since the 1960s, photovoltaic technology, or technology that converts sunlight into electricity, has been instrumental in the exploration of space. To build upon existing photovoltaic technology, NASA s Glenn Research Center has worked on a variety of innovative designs and materials to incorporate into photovoltaic cells, the building blocks of solar power systems. One of these materials is the carbon nanotube - a tiny structure about 50,000 times finer than the average human hair, with notably high electrical and thermal conductivity and an extreme amount of mechanical strength. Such properties give carbon nanotubes great potential to enhance the reliability of power generation and storage devices in space and on Earth. Dennis J. Flood, the branch chief of the photovoltaic division at Glenn in the 1990s, was looking into using carbon nanotubes to improve the efficiency of solar cells when he ran into a major roadblock - high-quality carbon nanotubes were not readily available. To address this problem, one of the chemists in Flood s group came up with a process and system for growing them. A senior chemist at Glenn, Aloysius F. Hepp, devised an injection chemical vapor deposition process using a specific organometallic catalyst in a two-zone furnace. Hepp's group found the unique process produced high-quality carbon nanotubes with less than 5 percent metal impurity. In addition, the process was more efficient than existing techniques, as it eliminated pre-patterning of the substrate used for growing the nanotubes, a timely and cost-prohibitive step.

Source record↗

Screening of transition metals for PFAS adsorption: A comparative DFT investigation

Transition metals are promising candidates for catalytic destruction of per- and polyfluoroalkyl substances (PFAS). This study employed density functional theory (DFT) calculations to systematically investigate the adsorption of PFAS, which is a critical step in the catalytic process, onto a group of transition metals, namely Cu, Pd, Pt, and Rh. The investigation considered the influence of different PFAS characteristics, including chain length, functional group (i.e., sulfonic vs. carboxylic), and protonation state (i.e., protonated, anionic, and deprotonated radical) on the adsorption mechanism. Overall, the findings indicated that the adsorption of PFAS on transition metals exhibited thermodynamically favorable energetics, with Rh showing the most favorable adsorption for PFAS. However, the adsorption strength was significantly dependent on the protonation state of PFAS. Cu was the highest electron donor, while Pt was the highest electron acceptor. Results were compared to experimental studies in the literature for qualitative validation.

Adsorption↗

Two-level main memory co-design: Multi-threaded algorithmic primitives, analysis, and simulation

A challenge in computer architecture is that processors often cannot be fed data from DRAM as fast as CPUs can consume it. Therefore, many applications are memory-bandwidth bound. With this motivation and the realization that traditional architectures (with all DRAM reachable only via bus) are insufficient to feed groups of modern processing units, vendors have introduced a variety of non-DDR 3D memory technologies (Hybrid Memory Cube (HMC),Wide I/O 2, High Bandwidth Memory (HBM)). These offer higher bandwidth and lower power by stacking DRAM chips on the processor or nearby on a silicon interposer. We will call these solutions “near-memory,” and if user-addressable, “scratchpad.” High-performance systems on the market now offer two levels of main memory: near-memory on package and traditional DRAM further away. In the near term we expect the latencies near-memory and DRAM to be similar. Here, it is natural to think of near-memory as another module on the DRAM level of the memory hierarchy. Vendors are expected to offer modes in which the near memory is used as cache, but we believe that this will be inefficient.

97 MATHEMATICS AND COMPUTING↗

Scalable Algorithms for MPI Intergroup Allgather and Allgatherv

MPI intergroup collective communication defines message transfer patterns between two disjoint groups of MPI processes. Such patterns occur in coupled applications, and in modern scientific application workflows, mostly with large data sizes. However, current implementations in MPI production libraries adopt the “root gathering algorithm”, which does not achieve optimal communication transfer time. In this paper, we propose algorithms for the intergroup Allgather and Allgatherv communication operations under single-port communication constraints. Here we implement the new algorithms using MPI point-to-point and standard intra-communicator collective communication functions. We evaluate their performance on the Cori supercomputer at NERSC. Using message sizes per compute node ranging from 64KBytes to 8MBytes, our experiments show significant performance improvements of up to 23.67 times on 256 compute nodes compared with the implementations of production MPI libraries.

97 MATHEMATICS AND COMPUTING↗

Bifluoride-catalysed sulfur(VI) fluoride exchange reaction for the synthesis of polysulfates and polysulfonates

Polysulfates and polysulfonates possess exceptional mechanical properties making them potentially valuable engineering polymers. However, they have been little explored due to a lack of reliable synthetic access. Here we report bifluoride salts (Q + [FHF] - , where Q + represents a wide range of cations) as powerful catalysts for the sulfur(VI) fluoride exchange (SuFEx) reaction between aryl silyl ethers and aryl fluorosulfates (or alkyl sulfonyl fluorides). The bifluoride salts are significantly more active in catalysing the SuFEx reaction compared to organosuperbases, therefore enabling much lower catalyst-loading (down to 0.05 mol%). Using this chemistry, we are able to prepare polysulfates and polysulfonates with high molecular weight, narrow polydispersity and excellent functional group tolerance. The process is practical with regard to the reduced cost of catalyst, polymer purification and by-product recycling. Here, we have also observed that the process is not sensitive to scale-up, which is essential for its future translation from laboratory research to industrial applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer

A scheme utilizing excitation of core electrons followed by the resonant-Auger – interatomic Coulombic decay (RA-ICD) cascade was recently proposed as a means of controlling the generation site and energies of slow ICD electrons. This control mechanism was verified in a series of experiments in rare gas dimers. In this article, we present fully ab initio computed ICD electron and kinetic energy release spectra produced following 2p{sub 3/2} → 4s, 2p{sub 1/2} → 4s, and 2p{sub 3/2} → 3d core excitations of Ar in Ar{sub 2}. We demonstrate that the manifold of ICD states populated in the resonant Auger process comprises two groups. One consists of lower energy ionization satellites characterized by fast interatomic decay, while the other consists of slow decaying higher energy ionization satellites. We show that accurate description of nuclear dynamics in the latter ICD states is crucial for obtaining theoretical electron and kinetic energy release spectra in good agreement with the experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Organic species in infrared dark clouds

It is currently assumed that infrared dark clouds (IRDCs) represent the earliest evolutionary stages of high-mass stars (>8 M {sub ☉}). Submillimeter and millimeter-wave studies performed over the past 15 yr show that IRDCs possess a broad variety of properties, and hence a wide range of problems and questions that can be tackled. In this paper, we report an investigation of the molecular composition and chemical processes in two groups of IRDCs. Using the Mopra, APEX, and IRAM radio telescopes over the last four years, we have collected molecular line data for CO, H{sub 2}CO, HNCO, CH{sub 3}CCH, CH{sub 3}OH, CH{sub 3}CHO, CH{sub 3}OCHO, and CH{sub 3}OCH{sub 3}. For all of these species we estimated molecular abundances. We then undertook chemical modeling studies, concentrating on the source IRDC028.34+0.06, and compared observed and modeled abundances. This comparison showed that to reproduce observed abundances of complex organic molecules, a zero-dimensional gas-grain model with constant physical conditions is not sufficient. We achieved greater success with the use of a warm-up model, in which warm-up from 10 K to 30 K occurs following a cold phase.

79 ASTRONOMY AND ASTROPHYSICS↗

The reionization of galactic satellite populations

We use high-resolution simulations of the formation of the local group, post-processed by a radiative transfer code for UV photons, to investigate the reionization of the satellite populations of an isolated Milky Way-M31 galaxy pair in a variety of scenarios. We use an improved version of ATON which includes a simple recipe for radiative feedback. In our baseline models, reionization is initiated by low-mass, radiatively regulated halos at high redshift, until more massive halos appear, which then dominate and complete the reionization process. We investigate the relation between reionization history and present-day positions of the satellite population. We find that the average reionization redshift (z {sub r}) of satellites is higher near galaxy centers (MW and M31). This is due to the inside out reionization patterns imprinted by massive halos within the progenitor during the epoch of reionization, which end up forming the center of the galaxy. Due to incomplete dynamical mixing during galaxy assembly, these early patterns survive to present day, resulting in a clear radial gradient in the average satellite reionization redshift, up to the virial radius of MW and M31 and beyond. In the lowest emissivity scenario, the outer satellites are reionized about 180 Myr later than the inner satellites. This delay decreases with increasing source model emissivity, or in the case of external reionization by Virgo or M31, because reionization occurs faster overall and becomes spatially quasi-uniform at the highest emissivity.

79 ASTRONOMY AND ASTROPHYSICS↗

LoCuSS: THE SLOW QUENCHING OF STAR FORMATION IN CLUSTER GALAXIES AND THE NEED FOR PRE-PROCESSING

We present a study of the spatial distribution and kinematics of star-forming galaxies in 30 massive clusters at 0.15 < z < 0.30, combining wide-field Spitzer 24 μm and GALEX near-ultraviolet imaging with highly complete spectroscopy of cluster members. The fraction (f{sub SF}) of star-forming cluster galaxies rises steadily with cluster-centric radius, increasing fivefold by 2r{sub 200}, but remains well below field values even at 3r{sub 200}. This suppression of star formation at large radii cannot be reproduced by models in which star formation is quenched in infalling field galaxies only once they pass within r{sub 200} of the cluster, but is consistent with some of them being first pre-processed within galaxy groups. Despite the increasing f{sub SF}-radius trend, the surface density of star-forming galaxies actually declines steadily with radius, falling ∼15× from the core to 2r{sub 200}. This requires star formation to survive within recently accreted spirals for 2–3 Gyr to build up the apparent over-density of star-forming galaxies within clusters. The velocity dispersion profile of the star-forming galaxy population shows a sharp peak of 1.44 σ{sub ν} at 0.3r{sub 500}, and is 10%–35% higher than that of the inactive cluster members at all cluster-centric radii, while their velocity distribution shows a flat, top-hat profile within r{sub 500}. All of these results are consistent with star-forming cluster galaxies being an infalling population, but one that must also survive ∼0.5–2 Gyr beyond passing within r{sub 200}. By comparing the observed distribution of star-forming galaxies in the stacked caustic diagram with predictions from the Millennium simulation, we obtain a best-fit model in which star formation rates decline exponentially on quenching timescales of 1.73 ± 0.25 Gyr upon accretion into the cluster.

79 ASTRONOMY AND ASTROPHYSICS↗

TreeSAPP: the Tree-based Sensitive and Accurate Phylogenetic Profiler

Microbial communities drive matter and energy transformations integral to global biogeochemical cycles, yet many taxonomic groups facilitating these processes remain poorly represented in biological sequence databases. Due to this missing information, taxonomic assignment of sequences from environmental genomes remains inaccurate. We present the Tree-based Sensitive and Accurate Phylogenetic Profiler (TreeSAPP) software for functionally and taxonomically classifying genes, reactions and pathways from genomes of cultivated and uncultivated microorganisms using reference packages representing coding sequences mediating multiple globally relevant biogeochemical cycles. TreeSAPP uses linear regression of evolutionary distance on taxonomic rank to improve classifications, assigning both closely related and divergent query sequences at the appropriate taxonomic rank. TreeSAPP is able to provide quantitative functional and taxonomic classifications for both assembled and unassembled sequences and files supporting interactive tree of life visualizations.

54 ENVIRONMENTAL SCIENCES↗

Partial rotational lattice order–disorder in stefin B crystals

Crystal lattice disorders are a phenomenon which may hamper the determination of macromolecular crystal structures. Using the case of the crystal structure of stefin B, identification of rotational order–disorder and structure determination are described. At present, the determination of crystal structures from data that have been acquired from twinned crystals is routine; however, with the increasing number of crystal structures additional crystal lattice disorders are being discovered. Here, a previously undescribed partial rotational order–disorder that has been observed in crystals of stefin B is described. The diffraction images revealed normal diffraction patterns that result from a regular crystal lattice. The data could be processed in space groups I4 and I422, yet one crystal exhibited a notable rejection rate in the higher symmetry space group. An explanation for this behaviour was found once the crystal structures had been solved and refined and the electron-density maps had been inspected. The lattice of stefin B crystals is composed of five tetramer layers: four well ordered layers which are followed by an additional layer of alternatively placed tetramers. The presence of alternative positions was revealed by the inspection of electron-density score maps. The well ordered layers correspond to the crystal symmetry of space group I422. In addition, the positions of the molecules in the additional layer are related by twofold rotational axes which correspond to space group I422; however, these molecules lie on the twofold axis and can only be related in a statistical manner. When the occupancies of alternate positions and overlapping are equal, the crystal lattice indeed fulfills the criteria of space group I422; when these occupancies are not equal, the lattice only fulfills the criteria of space group I4.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Recombinant production, crystallization and X-ray crystallographic structure determination of the peptidyl-tRNA hydrolase of Pseudomonas aeruginosa

The peptidyl-tRNA hydrolase enzyme from the pathogenic bacterium Pseudomonas aeruginosa (Pth; EC 3.1.1.29) has been cloned, expressed in Escherichia coli and crystallized for X-ray structural analysis. Suitable crystals were grown using the sitting-drop vapour-diffusion method after one week of incubation against a reservoir solution consisting of 20% polyethylene glycol 4000, 100 mM Tris pH 7.5, 10%(v/v) isopropyl alcohol. The crystals were used to obtain the three-dimensional structure of the native protein at 1.77 Å resolution. The structure was determined by molecular replacement of the crystallographic data processed in space group P6122 with unit-cell parameters a = b = 63.62,c = 155.20 Å, α = β = 90, γ = 120°. The asymmetric unit of the crystallographic lattice was composed of a single copy of the enzyme molecule with a 43% solvent fraction, corresponding to a Matthews coefficient of 2.43 Å3 Da-1. The crystallographic structure reported here will serve as the foundation for future structure-guided efforts towards the development of novel small-molecule inhibitors specific to bacterial Pths.

peptidyl-tRNA↗

Tetranucleotide frequencies differentiate genomic boundaries and metabolic strategies across environmental microbiomes

Microbiomes are constrained by physicochemical conditions, nutrient regimes, and community interactions across diverse environments, yet genomic signatures of this adaptation remain unclear. Metagenome sequencing is a powerful technique to analyze genomic content in the context of natural environments, establishing concepts of microbial ecological trends. Here, we developed a data discovery tool-a tetranucleotide-informed metagenome stability diagram-that is publicly available in the integrated microbial genomes and microbiomes (IMG/M) platform for metagenome ecosystem analyses. We analyzed the tetranucleotide frequencies from quality-filtered and unassembled sequence data of over 12,000 metagenomes to assess ecosystem-specific microbial community composition and function. We found that tetranucleotide frequencies can differentiate communities across various natural environments and that specific functional and metabolic trends can be observed in this structuring. Our tool places metagenomes sampled from diverse environments into clusters and along gradients of tetranucleotide frequency similarity, suggesting microbiome community compositions specific to gradient conditions. Within the resulting metagenome clusters, we identify protein-coding gene identifiers that are most differentiated between ecosystem classifications. We plan for annual updates to the metagenome stability diagram in IMG/M with new data, allowing for refinement of the ecosystem classifications delineated here. This framework has the potential to inform future studies on microbiome engineering, bioremediation, and the prediction of microbial community responses to environmental change. IMPORTANCE: Microbes adapt to diverse environments influenced by factors like temperature, acidity, and nutrient availability. We developed a new tool to analyze and visualize the genetic makeup of over 12,000 microbial communities, revealing patterns linked to specific functions and metabolic processes. This tool groups similar microbial communities and identifies characteristic genes within environments. By continually updating this tool, we aim to advance our understanding of microbial ecology, enabling applications like microbial engineering, bioremediation, and predicting responses to environmental change.

Kellom, Matthew↗

Cape EGS: Frisco Pad Wells Flow Test Microseismic Data

This dataset contains microseismic data acquired during the Frisco pad flow test project led by Fervo Energy, conducted between July 17th - Aug 12th 2024, near the Utah FORGE geothermal site. The microseismic data was collected from various Utah FORGE wells: via Distributed Acoustic Sensing (DAS) fiber in 16B, and two 3-component geophones located in wells 56-32 and 78B. The dataset is structured in SEGY format, where the first six traces represent data from the geophones, and the remaining traces capture DAS data from well 16B. Each SEGY file in this dataset contains triggered microseismic events, with event initiation based on Short-Time Average over Long-Time Average (STA/LTA) detection criteria during the stimulation process. Files are grouped by time intervals and named following the structure "[WellPad][WellName][Month]_[Year]Divine_Trigger[EventNumber].sgy," indicating well pad, well name, date, and event number. Sampling parameters include a spatial sampling of approximately 2 meters for DAS channels and a temporal sampling rate of 2000 Hz, with each data record spanning 1.2 seconds. The files' coordinates are referenced to the location of the FORGE 16A-32 wellhead, positioned at UTM coordinates: Easting 334641.1891 m and Northing 4263443.693 m. The geographic coordinates for this origin are 38.50402147 latitude and -112.8963897 longitude, with an elevation of 1650.0249 meters above sea level.

15 GEOTHERMAL ENERGY↗

Cape EGS: Frisco 2-P Well Stimulation Microseismic Data

This dataset contains microseismic data acquired during the Frisco 2-P well stimulation project led by Fervo Energy, conducted between June 1 and June 11, 2024, near the Utah FORGE geothermal site. The microseismic data was collected from various Utah FORGE wells: via Distributed Acoustic Sensing (DAS) fiber in 16B, and three 3-component geophones located in wells 56-32, 78B, and 32. The dataset is structured in SEGY format, where the first nine traces represent data from the geophones, and the remaining traces capture DAS data from well 16B. Each SEGY file in this dataset contains triggered microseismic events, with event initiation based on Short-Time Average over Long-Time Average (STA/LTA) detection criteria during the stimulation process. Files are grouped by time intervals and named following the structure "[WellPad][WellName][Month]_[Year]Divine_Trigger[EventNumber].sgy," indicating well pad, well name, date, and event number. Sampling parameters include a spatial sampling of approximately 2 meters for DAS channels and a temporal sampling rate of 2000 Hz, with each data record spanning 1.2 seconds. The files' coordinates are referenced to the location of the FORGE 16A-32 wellhead, positioned at UTM coordinates: Easting 334641.1891 m and Northing 4263443.693 m. The geographic coordinates for this origin are 38.50402147 latitude and -112.8963897 longitude, with an elevation of 1650.0249 meters above sea level.

15 GEOTHERMAL ENERGY↗

Atomic-scale cryogenic electron microscopy imaging of self-assembled peptoid nanostructures

Amphiphilic polypeptoids with defined sequences, versatile in forming various nanostructures, are ideal for mimicking biomacromolecular structures. The predictive design of nanostructures depends on our understanding of the relationship between molecular structure and the locations of atoms in the nanostructure. Factors of importance include chain conformation, crystal motifs, and the arrangement of the molecules within the nanostructure. Here, this review introduces the cryogenic transmission electron microscopy (cryo-TEM) method, sorting and averaging unit cells in nanosheets for resolution enhancement and identifying structural heterogeneity. The resulting atomic-scale images reveal the presence of two types of crystal motifs. The impact of processing conditions, capping group chemistry, and side chain chemistry on structural heterogeneity and crystal motifs can be quantified. The 3D reconstruction of nanosheets, wherein atomic-scale corrugations were revealed, is introduced in this review. New developments in cryo-TEM, such as phase retrieval reconstruction, hold great promise for atomic-scale imaging of soft nanostructures.

36 MATERIALS SCIENCE↗

MPAS Atmospheric Boundary Layer Simulation under Selected Stability Conditions: Evaluation Using the SWIFT Datasen

Modeling the transition from mesoscale to microscale is necessary in order to model different processes that affect a wind farm and to develop forecasting tools that operate at the farm scale. The mesoscale-to-microscale coupling (MMC) project is an A2e (Atmosphere-toelectrons) coordinated activity for developing modeling capabilities at the wind farm scale. By moving the focus of the research from a single wind turbine to the collection of turbines that comprise a wind farm, A2e extends the range of spatial and timescales that need representation in a model from tens of meters to hundreds of kilometers and timescales from a few seconds to days (Bokharaie et al. 2016). In the atmosphere, these scales are represented by mesoscale-tomicroscale models. The modeling available at these scales has differed in its representation of various physical processes. The MMC group is responsible for evaluating existing models at these scales and recommending a set of options for coupling the mesoscale and microscale with the best-performing models. The group was organized in 2015 and will explore options for coupling strategies with real-world test problems in fiscal year (FY) 2017. The model of choice for this exercise is WRF (Weather Research Forecasting) for mesoscale and WRF-LES (Large Eddy Simulation) for microscale simulations. The MPAS (Model Prediction Across Scales) variable mesh model that can be continuously refined; it has dynamic core and physics options adopted from WRF, which offer an alternative platform for modeling the mesoscale.

54 ENVIRONMENTAL SCIENCES↗

Y-12 Lean Six Sigma Marketing Plan 2018

The Lean Six Sigma (LSS) organization at Y-12 sponsors the deployment of Performance Enterprise System (PES) and provides continuous improvement facilitation and training for the Y-12 site. The Lean Six Sigma organization is comprised of Subject Matter Experts (SME) who are passionate about continuous improvement and helping organizations improve their processes. The LSS group includes Support Leads, who perform various PES deployment activities, and Black Belts who use Lean, Six Sigma, and other leadership and project management tools to scope, analyze, and expertly facilitate teams on multifaceted improvement projects to meet safety, security, quality, timeliness, and/or cost savings goals. LSS is a group of change agents who help initiate continuous improvement throughout the Y-12 site. The ultimate goal of this marketing plan is to build a consistent, positive, and influential brand throughout Y-12. This brand will provide employees with information about the Lean Six Sigma organization, generate desire for employees to take the Performance Enterprise System training course, and to improve continuously.

99 GENERAL AND MISCELLANEOUS↗