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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 343 records · Page 19

A call for caution in the biological interpretation of viral auxiliary metabolic genes

Virus-encoded auxiliary metabolic genes (AMGs) are non-essential genes that increase viral fitness by maintaining or manipulating host metabolism during infection. AMGs are intriguing from an evolutionary perspective, as most viral genomes are highly compact and have limited coding capacity for accessory genes. Advances in viral (meta)genomics have expanded the detection of putative AMGs from viruses in diverse environments. However, this has also led to many instances of misannotation due to the limitations of annotation tools, resulting in misinterpretations about the roles of some viral genes. Here, we highlight studies that support claims about AMGs with more than just function predictions for guidance on best practices. We then propose the adoption of an expanded, inclusive view of all genes auxiliary to core viral functions with the term ‘auxiliary viral genes’ (AVGs), alongside an associated eco-evolutionary framework for considering the types of analyses that can better support claims made about AVGs.

Environmental microbiology↗

On the Development of Compact HTS Coil Modules for Large Bore High Field Superconducting Magnets

Lower cost, high current density superconducting coil modules producing higher magnetic fields and cooled affordably are crucial for obtaining cost-effective, compact commercial fusion reactors. Accessibility to low cost, higher field magnets (>30 T) is also critical for the discovery of new quantum phenomena in materials, cosmic frontier and other topics in basic science research. The Princeton Plasma Physics Laboratory (PPPL) is working with Princeton University to develop unique large bore, compact superconducting magnets to support science experiments including the development of new instrumentation for condensed matter physics and Axion dark matter search in the cosmic frontier. Core elements of these experiments are unique for access to lower cost, simple fabrication of compact superconducting magnets that can be cooled affordably, while integrated with dedicated science instruments. Conductor qualification and coil design concepts are discussed in support of needs for these experiments. PPPL has the unique expertise and experimental facilities to design, construct and test subscale coil modules for these projects. Compact high field coil modules were fabricated and tested to validate coil design concepts and coil performance. Finally, the design and model coil integration challenges are discussed to identify performance risks and demonstrate feasibility for deploying full scale large bore compact superconducting magnets for cost effective operations of multiple laboratory experiments.

axion dark matter↗

Functional and Structural Studies on the Esperamicin Thioesterase and Progress toward Understanding Enediyne Core Biosynthesis

Enediynes are among the most potent antitumor and antibacterial natural products. Studies on their biosynthetic pathways have identified a shared, linear polyene precursor generated from an iterative type I polyketide synthase (PKSE) as the source of the enediyne warhead. A key step is the release of this polyene from the PKSE by a discrete thioesterase (TE). Here, in this study, we used X-ray crystallography, site-directed mutagenesis, and heterologous coexpression of PKSEs and TEs to elucidate how enediyne TEs mediate the production of the polyene. We solved the structure of wild-type EspE7 from esperamicin producer Actinomodura verrucosospora. The substrate binding pocket was also defined upon serendipitous cocrystallization of an EspE7 mutant with a fatty acyl-CoA ligand. Structural data and in vitro activity assays with EspE7 mutants provide strong evidence that Glu68 in EspE7 and the analogous Glu residue in other enediyne TEs functions as a key catalytic residue, thus supporting a hydrolysis mechanism for enediyne TEs that aligns with that of Pseudomonas sp. 4-HB-CoA TE. Furthermore, combinations of 9- and 10-membered enediyne PKSEs and TEs produced 1,3,5,7,9,11,13-pentadecaheptaene (1) as the major product. Thus, the data further support previous conclusions that 1 serves as the sole precursor for the biosynthesis of all enediyne cores.

Enediynes↗

Hexaazatriphenylene‐Based Two‐Dimensional Conductive Covalent Organic Framework with Anisotropic Charge Transfer

Here, the development of covalent organic frameworks (COFs) with efficient charge transport is of immense interest for applications in optoelectronic devices. To enhance COF charge transport properties, electroactive building blocks and dopants can be used to induce extended conduction channels. However, understanding their intricate interplay remains challenging. We designed and synthesized a tailor-made COF structure with electroactive hexaazatriphenylene (HAT) core units and planar dioxin (D) linkages, denoted as HD-COF. With the support of theoretical calculations, we found that the HAT units in the HD-COF induce strong, eclipsed π–π stacking. The unique stacking of HAT units and the weak in-plane conjugation of dioxin linkages leads to efficient anisotropic charge transport. We fabricated HD-COF films to minimize the grain boundary effect of bulk COFs, which resulted in enhanced conductivity. As a result, the HD-COF films showed an electrical conductivity as high as 1.25 S cm −1 after doping with tris(4-bromophenyl)ammoniumyl hexachloroantimonate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiphasic droplet microfluidics platform for controlled bacteria and mammalian cell co-culture

Microfluidics has revolutionized high-throughput miniaturized biological assays. However, co-culture of mammalian cells and bacteria remains challenging in microfluidic systems due to incompatible growth requirements, limited spatial control, and the requirement for a mammalian cell adhesion matrix. Here, we present a microfluidic platform that generates multiphasic droplets which encapsulate mammalian and bacterial cells, enabling their direct and indirect co-culture. By combining photopolymerizable hydrogels with polymer phase separation, we generate core–shell droplets composed of a liquid and a hydrogel compartment. The hydrogel compartment supports mammalian cell adhesion and culture, while the liquid compartment sustains bacterial growth. We demonstrate two droplet architectures that allow physical bacteria–mammalian cell contacts or enforce complete physical separation, representing direct and indirect co-culture. Our multiphasic droplets are stable, customizable, able to sustain co-culture for over 24 hours, and compatible with fluorescence-based cell sorting technologies. Overall, our multiphasic droplet microfluidic platform provides a scalable and versatile tool for high-throughput co-culture and screening of host–microbe interactions.

59 BASIC BIOLOGICAL SCIENCES↗

Nonprecious transition metal nitrides as efficient oxygen reduction electrocatalysts for alkaline fuel cells

Hydrogen fuel cells have attracted growing attention for high-performance automotive power but are hindered by the scarcity of platinum (and other precious metals) used to catalyze the sluggish oxygen reduction reaction (ORR). We report on a family of nonprecious transition metal nitrides (TMNs) as ORR electrocatalysts in alkaline medium. The air-exposed nitrides spontaneously form a several-nanometer-thick oxide shell on the conductive nitride core, serving as a highly active catalyst architecture. The most active catalyst, carbon-supported cobalt nitride (Co 3 N/C), exhibited a half-wave potential of 0.862 V and achieved a record-high peak power density among reported nitride cathode catalysts of 700 mW cm –2 in alkaline membrane electrode assemblies. Operando x-ray absorption spectroscopy studies revealed that Co 3 N/C remains stable below 1.0 V but experiences irreversible oxidation at higher potentials. This work provides a comprehensive analysis of nonprecious TMNs as ORR electrocatalysts and will help inform future design of TMNs for alkaline fuel cells and other energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

RAP: Resource-aware Automated GPU Sharing for Multi-GPU Recommendation Model Training and Input Preprocessing

Ensuring high-quality recommendations for newly onboarded users requires the continuous retraining of Deep Learning Recommendation Models (DLRMs) with freshly generated data. To serve the online DLRM retraining, existing solutions use hundreds of CPU computing nodes designated for input preprocessing, causing significant power consumption that surpasses even the power usage of GPU trainers. To this end, we propose RAP, an end-to-end DLRM training framework that supports Resource-aware Automated GPU sharing for DLRM input Preprocessing and Training. The core idea of RAP is to accurately capture the remaining GPU computing resources during DLRM training for input preprocessing, achieving superior training efficiency without requiring additional resources. Specifically, RAP utilizes a co-running cost model to efficiently assess the costs of various input preprocessing operations, and it implements a resource-aware horizontal fusion technique that adaptively merges smaller kernels according to GPU availability, circumventing any interference with DLRM training. In addition, RAP leverages a heuristic searching algorithm that jointly optimizes both the input preprocessing graph mapping and the co-running schedule to maximize the end-to-end DLRM training throughput. The comprehensive evaluation shows that RAP achieves 78.3× speedup on average over CPU-based DLRM input preprocessing frameworks. In addition, the end-to-end training throughput of RAP is only 2.04% lower than the ideal case, which has no input preprocessing overhead.

Wang, Zheng↗

Comparing Growth Rates of Simulated Moist and Dry Convective Thermals

The spreading rates of convective thermals are linked to their net entrainment, and previous literature has suggested differences in spreading rates between moist and dry thermals. Here, growth rates of idealized numerically simulated axisymmetric dry and moist convective thermals are directly compared. In an environment with dry-neutral stratification, the increase of thermal radius with height dR / dz is a larger by a factor of 1.7 for dry thermals relative to moist thermals. The fractional change in thermal volume ε is also greater for dry thermals within a distance of ~4 radii from the initial thermal height. Values of dR / dz are nearly constant with height for both moist and dry thermals consistent with classical theory based on dimensional analysis. The simulations are also consistent with theory relating impulse, circulation, and spreading rate for dry thermals proposed in previous papers and extended here to moist thermals, predicting they will spread less than dry thermals. Tests adding heating to dry thermals, either spread uniformly across the thermal volume or concentrated in the inner core, indicate that dR / dz and ε are smaller for moist thermals because latent heating is confined mostly to their cores. Additional axisymmetric moist simulations using modified lapse rates and large-eddy simulations support this analysis. Overall, these results indicate that slow spreading rates are a fundamental feature of moist thermals caused by latent heating that alters the spatial distribution of buoyancy within them relative to dry thermals.

54 ENVIRONMENTAL SCIENCES↗

The X-shaped Radio Galaxy J0725+5835 is Associated with an AGN Pair

X-shaped radio galaxies (XRGs) are those that exhibit two pairs of unaligned radio lobes (main radio lobes and wings). One of the promising models for the peculiar morphology is jet reorientation. To clarify this, we conducted a 5 GHz observation with the European VLBI Network (EVN) of XRG J0725+5835, which resembles the archetypal binary active galactic nuclei (AGNs) 0402+379 in radio morphology, but it is larger in angular size. In our observation, two milliarcsecond-scale radio components with nonthermal radio emission are detected. Each of them coincides with an optical counterpart with similar photometric redshift and (optical and infrared) magnitude, corresponding to dual active nuclei. Furthermore, with the improved Very Large Array (VLA) images, we find a bridge between the two radio cores and a jet bending in the region surrounding the companion galaxy. This further supports the interplay between the main and companion galaxies. In addition, we also report the discovery of an arcsecond-scale jet in the companion. Given the projected separation of ~100 kpc between the main and companion galaxies, XRG J0725+5835 is likely associated with a dual jetted-AGN system. In both EVN and VLA observations, we find signatures that the jet is changing its direction, which is likely responsible for the X-shaped morphology. For the origin of jet reorientation, several scenarios are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

Limits on X-Ray Polarization at the Core of Centaurus A as Observed with the Imaging X-Ray Polarimetry Explorer

We present measurements of the polarization of X-rays in the 2–8 keV band from the nucleus of the radio galaxy Centaurus A (Cen A), using a 100 ks observation from the Imaging X-ray Polarimetry Explorer (IXPE). Nearly simultaneous observations of Cen A were also taken with the Swift, NuSTAR, and INTEGRAL observatories. No statistically significant degree of polarization is detected with IXPE. These observations have a minimum detectable polarization at 99% confidence (MDP 99 ) of 6.5% using a weighted, spectral model-independent calculation in the 2–8 keV band. The polarization angle ψ is consequently unconstrained. Spectral fitting across three orders of magnitude in X-ray energy (0.3–400 keV) demonstrates that the SED of Cen A is well described by a simple power law with moderate intrinsic absorption (N H ~ 10 23 cm -2 ) and a Fe Kα emission line, although a second unabsorbed power law is required to account for the observed spectrum at energies below 2 keV. This spectrum suggests that the reprocessing material responsible for this emission line is optically thin and distant from the central black hole. Our upper limits on the X-ray polarization are consistent with the predictions of Compton scattering, although the specific seed photon population responsible for the production of the X-rays cannot be identified. The low polarization degree, variability in the core emission, and the relative lack of variability in the Fe Kα emission line support a picture where electrons are accelerated in a region of highly disordered magnetic fields surrounding the innermost jet.

79 ASTRONOMY AND ASTROPHYSICS↗

Co-Design of Charge Transport Superhighways to Connect Catalytic Sites in Soft Photoelectrochemical Systems

Efficient photon-to-electron-to-molecule conversion requires multi-length scale control over charge transport pathways, where electronic charges are delivered to catalytic sites under high mass transport flux. A fundamental question is how can we co-design charge transport pathways to promote efficient charge transfer to/from catalytic sites in complex three-dimensional architectures? Soft conducting polymer systems offer exceptional promise to provide three-dimensional charge transport networks, where electrolyte (ion and solvent) can interdiffuse to promote long-lived charge carriers and the molecular nature allows for strategic synthetic design of catalytic sites. Herein we combine theoretical and experimental approaches to investigate the earliest stages of photoelectrochemical deposition of near-surface catalytic sites (Pt) on soft bulk heterojunction polymeric semiconductors composed of a prototype donor (PTB7-Th) and a prototype acceptor (N2200) as a model system towards better understanding molecular catalyst-polymer site interactions. We focus initially on photoelectrochemical deposition of low Pt loadings, nanoparticle sizes (formed by progressive nucleation) below 20 nm, for both density functional theory (DFT) modeling studies and for spectroscopic characterization using surface-sensitive X-ray and UV-photoemission (XPS/UPS). DFT modeling of “n-type” N2200 slabs reveal for the first time that sulfur atoms in the thiophene units serve as the lowest-energy adsorption sites for single Pt atoms, while larger Pt clusters engage more complexly with both thiophene and naphthalene diimide (NDI) core sites. Changes in chemical composition observed by X-ray photoelectron spectroscopy (XPS) support the DFT predictions, and the angle-resolved measurements reveal that Pt nucleation initiates at subsurface sites which appear to be localized active domains that promote charge transport/transfer and enable vertical growth toward the surface. These results suggest that light-activated Pt nanoparticle deposition decorates energetically distinct sites, where photoactivity is dictated by the local energetics of those sites, and the fact that they represent the termini of charge transport “super-highways” – a small percentage of the total volume of the donor/acceptor polymeric active layer which carries most of the photocurrent generated during both Pt deposition and photoelectrochemical HER. We posit that these initial studies provide a foundational strategy for design of catalytic sites in the near surface regions of complex polymeric materials and advancing soft semiconductor-based photoelectrochemical systems. Achieving a nanometer-scale understanding of catalyst deposition and the impact of local composition and energetics on that placement, should ultimately provide the design guidelines (co-design) for a broad array of catalysts at sites that optimize that efficiency and maximize platform durability.

14 SOLAR ENERGY↗

Opportunities for an Integrated Web-Based Workbench for Data Access and Analysis - 20244

Management of environmental issues can require integration of multiple types of data and information, conducting data analysis and interpretation, and providing data visualization for effective communications. These data elements are important for site management to support regulator interactions and provide defensibility for remedial decisions. Databases and information repositories are core elements of managing data; however, efficient data access and analysis also enable effective site management. The U.S. Department of Energy (DOE) Hanford Site is an example of a complex site with a voluminous quantity of environmental data and a need for efficient site management. Different tiers of data and information tools have been developed and deployed to address site needs. These tools are configured for ready access via the web site interfaces and meet the rigorous quality requirements for environmental site management. Evolving efforts are focused on an integrated platform to meet site environmental management needs. In this platform, users can access site information at multiple levels of detail based on their need and permissions, so that data and associated analyses are presented within the context of the site mission and the user's management or technical needs. This concept is not only applicable at individual sites like Hanford but also applicable at other sites within the DOE complex. An integrated web-based architecture that links data visualization, data analytics, and management tools can provide holistic access to large data sets, minimize complexity, and maximize interactivity and technical communication. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Metallic line defect in wide-bandgap transparent perovskite BaSnO 3

A line defect with metallic characteristics has been found in optically transparent BaSnO 3 perovskite thin films. The distinct atomic structure of the defect core, composed of Sn and O atoms, was visualized by atomic-resolution scanning transmission electron microscopy (STEM). When doped with La, dopants that replace Ba atoms preferentially segregate to specific crystallographic sites adjacent to the line defect. The electronic structure of the line defect probed in STEM with electron energy-loss spectroscopy was supported by ab initio theory, which indicates the presence of Fermi level–crossing electronic bands that originate from defect core atoms. These metallic line defects also act as electron sinks attracting additional negative charges in these wide-bandgap BaSnO 3 films.

36 MATERIALS SCIENCE↗

Computed Tomography Scanning and Geophysical Measurements of the Integrated Mid-Continent Stacked Carbon Storage Hub Sleepy Hollow Reagan Unit 86A Well

The Computed Tomography (CT) facilities, the Multi-Sensor Core Logger (MSCL), and the Geologic Storage Core Flow laboratory at the National Energy Technology Laboratory (NETL) in Morgantown, West Virginia and Pittsburgh, Pennsylvania were used to characterize a core through Upper Pennsylvanian strata (limestones, mudstones, and sandstones) from the Sleepy Hollow Reagan Unit (SHRU) 86A well in southwest-central Nebraska. The Integrated Mid-Continent Stack Carbon Storage Hub (IMSCS-HUB) core from the vertical well was obtained as part of the Department of Energy’s (DOE) effort to assess the feasibility of stacked storage complexes in Nebraska and Kansas to support a commercial-scale CO2 storage hub. The Sleepy Hollow Field (SHF) is one of three sites within the IMSCS-HUB corridor. Bulk scans of core were obtained from the IMSCS-HUB SHRU 86A well. This report, and the associated scans, include detailed datasets not typically made available to the public. The data sets presented in this report can be accessed from NETL's Energy Data eXchange (EDX) online system.

58 GEOSCIENCES↗

Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states

This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last few decades especially in supporting the experimental effort at light sources. Results obtained with the QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is also discussed.

Bauman, Nicholas P.↗

Primer for OTERR Core Reloading Optimization

OTERR (Optimization of Test Reactor Reloading) is a software tool which assists in finding optimal fuel assembly reloading patterns for nuclear reactors. It was created specifically to support the Versatile Test Reactor (VTR) program, but its functionality is general enough to be applied to most fast spectrum reactors which use hexagonal prismatic fuel elements. This document is meant to be a primer for new users of OTERR to walk through example workflows for core reloading optimization cases. Simple cases are followed step-by-step to discuss what needs to be done to complete a reloading optimization sequence. Note that the intent of this document is to provide practical examples for users to follow along with so they can quickly start using OTERR and then make changes to fit their own modeling needs. Detail is limited in terms of addressing additional features not used in these examples and especially lacking in discussion of theory used in the code. To better address these points, users are highly encouraged to refer to the OTERR User Manual and the OTERR Theory Manual.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Probing the Sustainable Reduction of CO 2 , N 2 and NO 3 to Fuels and Chemicals using Non-Traditional Porphyrinoid Catalysts

For the last several decades, numerous strategies have been proposed to be able to interconvert electricity and commodity fuels for transportation and other applications. Even as solar and wind energy become more widely available, these renewable energy sources are not always available where the population is most dense or during peak times of energy demand. One plausible solution to the issue of electricity storage and transport is to use electricity to drive the formation of high-energy compounds and chemical fuels. As a result, the electrochemical conversion of CO 2 into chemical fuels has received major attention as a multi-pronged approach for electricity coversion, storage, and transport. Similar strategies are also attractive for conversion of N 2 and NO x into value added compounds such as ammonia. Metalloporphyrin and metallocorrole complexes are comprised of aromatic tetrapyrrole scaffolds and have been extensively studied as homogeneous catalysts for critical catalytic processes like the electrochemical CO 2 reduction reaction (eCO 2 RR) to generate CO as feedstock for the Fischer–Tropsch process to generate a variety of hydrocarbons as chemical fuels. Despite their significance and impact, efficiently driving such catalytic reduction processes is challenging for multiple reasons. Such processes require multiple-electron transfer events, as opposed to single-electron redox chemistry that forms high-energy singly-reduced intermediates. In addition, these electron transfer events must be coupled to proton-transfer steps and avoid application of high overpotentials where proton (H + ) reduction to generate H 2 (as well as other side-reactions) can lower the selectivity and energy efficiency of the eCO 2 RR process. Certain Fe(III) aromatic tetrapyrroles (e.g., porphyrins and corroles) have been reported to overcome these challenges, but are often difficult to synthesize and modify, and have a tendency to support single-electron redox chemistry at the metal as opposed to multielectron redox involving the ligand and metal in concert. Other families of tetrapyrroles in which all four meso-carbons are reduced (i.e., sp 3 -hybridized) are also known in the literature. These non-aromatic tetrapyrroles are known as porphyrinogens and support multi-electron redox chemistry which has been elaborated by several groups, prompting researchers to consider whether these scaffolds may improve the kinetics and efficiencies of multi-electron steps attendant to activation of thermodynamically stable small-molecule substrates such as CO 2 , N 2 , NO 3 − , and NO 2 − . Although porphyrinogens support multi-electron redox properties, the four sp 3 -hybridized meso-carbons inherent to the tetrapyrrole core completely disrupt π-conjugation between pyrrolic units, which compromises the photochemical properties of porphyrinogens in comparison to that of traditional porphyrinoids. Moreover, the highly reducing nature of porphyrinogens predisposes these platforms to extreme air and water sensitivity. Accordingly, such metalated porphyrinogens are often pyrophoric and/or incompatible with many common organic solvents (CH 2 Cl 2 , CHCl 3 , CH 3 CN, EtOAc, etc.). Hence, reports of efficient small-molecule activation or catalysis supported by porphyrinogens have been limited. To overcome the instability of porphyrinogens while retaining the scaffold’s attractive multi-electron redox properties, we have directed attention to establishing less-well studied groups of non-aromatic tetrapyrroles (i.e., phlorins, biladienes, and isocorroles). These non-traditional tetrapyrroles each contain just a single sp 3 -hybridized meso-carbon, which ablates the platforms aromaticity but still provides an extended π-framework. In addition to developing innovative platforms that may be used to sustainably generate value-added chemicals, fuels, and ammonia via either photo- or electrocatalytic approaches our work also has significantly broadened our understanding of how to prepare and modulate the properties of non-aromatic tetrapyrroles for other applications. Our efforts entailed a synergistic partnership and active collaborations with Drs. David C. Grills and Mehmed Z. Ertem (both of Brookhaven National Lab) to better characterize isocorroles (and related non-aromatic tetrapyrroles) using a variety of advanced spectroscopic and theoretical methods. Our combined efforts have shown that the combination of properties that isocorroles (and related tetrapyrroles) provide results in good chemical stability paired with unique redox and photochemical characteristics that are not typically supported by simple and/or unadorned aromatic tetrapyrroles. Beside redox chemistry, the photochemistry of isocorroles and other non-aromatic tetrapyrroles containing one sp 3 -hybridized meso-carbon is also appealing due to their absorption in the long-visible to near-IR regions, which are essential for photocatalysis and related applications that benefit from direct excitation at these wavelengths. The results reported vastly improve our understanding of non-aromatic tetrapyrrole synthesis, properties and utility for activation of small molecule substrates such as O 2 and CO 2 in the presence of weak cationic organic acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗