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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Identification of the molecular-weight growth reaction network in counterflow flames of the C 3 H 4 isomers allene and propyne

The reaction networks responsible for aromatics formation in counterflow flames of the C 3 H 4 isomers allene and propyne are identified through a combined experimental and modeling study. Mole fraction profiles of near-atmospheric pressure (933 mbar) diffusion flames fueled by the C 3 H 4 isomers are analyzed by means of a newly assembled, chemically detailed kinetic mechanism. The experiment consists of a counterflow burner system that is coupled to a high-resolution time-of-flight molecular-beam mass spectrometer with single-photon ionization via synchrotron-generated vacuum-ultraviolet photons. Flame-sampled, mass-specific photoionization efficiency curves are used to identify the presence of aliphatically substituted aromatic species in addition to the commonly considered pericondensed ring structures. The new mechanism describes the formation and growth of aromatics through repetitive sequences of radical–radical and radical–molecule reactions that include C 1 6 intermediates. Higher concentrations of aromatic species are observed in the allene flame and the new mechanism captures the observed experimental trends very accurately. The results indicate the importance of the aliphatically substituted aromatics and of ring-enlargement reactions for the growth reactions. According to the model simulations, radical+radical recombination and PAH-radical+molecule reactions play an important role in PAH growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Development of a Robust Reference Electrode in Aggressive Chemical and Radiation Environments in the Hanford Waste Tanks

The Hanford site stores more than 200 million liters of radioactive and chemically hazardous wastes from the production of weapons materials. The wastes are stored in 177 underground carbon-steel storage tanks, separated between 149 single shell tanks (SSTs) and 28 double shell tanks (DSTs). The DSTs provide critical retrieval and interim storage before the waste is vitrified in the Waste Treatment and Isolation Plant (WTP). The tanks will need to remain in-service far beyond the initial 40-year design life, and effective corrosion control practices must remain in force to extend the tanks’ lifespans. This effort includes direct measurements of corrosion rate (e.g., ultrasonic measurements and corrosion coupons) and electrochemical processes (e.g., linear polarization measurements and open circuit potential measurements). The Hanford site began monitoring the corrosion potential in select DSTs in 2008. Of the 45 reference electrodes that have been installed, 29 have failed and 6 others provided unreliable results. DOE-EM is supporting a 3-year program to develop a chemical and radiation resistant reference electrode for application in the Hanford tanks. The first year of the program focused on understanding the failure mechanism for the reference electrodes and identification of candidate construction materials that would mitigate degradation of the electrodes in the waste environment. During the second year of the program, the objectives were to: 1) test candidate materials under simulated waste conditions, 2) design components that will extend the service life of the electrode, 3) fabricate materials for prototype reference electrodes, and 4) assemble prototype reference electrodes for accelerated testing. The reference electrode is constructed of four principal parts: 1) junction, 2) casing, 3) inner chamber backfill materials, and 4) the sensing wire. Principally, improvements of the junction, casing, and inner chamber backfill materials are being pursued. The junction material at the interface between the waste and the inner chamber of the reference electrode was identified as a critical component in the failure of the reference electrodes. Nine candidate replacement junction materials were tested under simulated waste conditions to evaluate permeation rate. These materials included a variety of polymeric and ceramic materials, some of which were 3-D printed. Thus far, porous polyvinylidene fluoride materials have performed satisfactorily and are being considered for prototype development. The commercial electrode casing materials in general have performed well. Additionally, 3-D printing of chemically and mechanically stable materials is being investigated as a means for further improvement in fabrication consistency. SRNL has also investigated altering the reference electrode design to extend the service life. The new design of the interior of the reference electrode casing creates a longer, more tortuous path between the junction material and the electrode sensing wire. A finite element model was used to optimize the design without adversely impacting the circuit resistance of the electrode during the measurements, thus preserving the measurement accuracy while enhancing the service life. The inner chamber back fill materials are also critical to the performance of the reference electrode. Materials that are resistant to intruding tank waste and provide a conductive path to the sensing wire were investigated. Gel and powder materials that are interspersed with a conductive chloride bearing material were tested for their influence on diffusion and electrode resistance. All the investigated materials and components will be assembled, with collaboration from commercial vendors, to fabricate the initial prototypes. Accelerated testing of the prototypes will be initiated in Year 2 of the program and will be completed in Year 3. A recommendation on the materials of construction and the design of the new robust reference electrode will be presented to the Hanford tank farm facility.

Sykes, Kiana [Savannah River National Laboratory (↗
DOE OSTI2021

Critical Parameter Identification of Fuel-Cell Models Using Sensitivity Analysis

Numerical modeling has been a vital tool in proton-exchange-membrane fuel-cell (PEMFC) analysis; however, the predictive capabilities of these models depend on the input physical parameters, several of which are either not experimentally measured or have large scatter in measured values. This article presents an uncertainty propagation-based sensitivity analysis to identify the model parameters that impact the model predictions most. A comprehensive 2-D membrane electrode assembly (MEA) model is used to perform local sensitivity analysis at multiple operating conditions, which encompass the range of environments and operating conditions a cell can encounter. While at lower humidities, cathode kinetics and membrane-ohmic-loss related parameters are crucial, gas transport and porous-media saturation behavior are more important at humidified conditions. Several of these findings are different from previous studies presented in literature. Identifying the crucial parameters helps focus future material and cell optimization studies as well as experimental studies to quantify these parameters with higher accuracy.

25 ENERGY STORAGE↗
DOE OSTI2023

First-Principles Cost Estimation of a Sodium Fast Reactor Nuclear Plant

A multi-tiered cost analysis is performed to estimate full costs of a nuclear power plant (NPP) based on sodium-cooled fast reactor (SFR) technology. To address the lack of fully transparent cost estimations from past undertakings for NPPs, we have developed a detailed and first-principles-based cost estimate for a generalized SFR NPP. Our intent is to achieve a high degree of transparency with our cost assumptions and develop a cost model that is flexible and easily extendable to variations in NPP design and other nuclear reactor types. Furthermore, we strive to achieve a clear organization of costs and complete identification of key cost drivers based on first principles. To this end, the cost results of our analysis as given in Table 24 and Table 25 are organized and categorized into a code of accounts (COA) under development at Idaho National Laboratory (INL). Varying degrees of first-principles methods are employed, such as design for manufacture and assembly® (DFMA® ), to elucidate costs in all process levels of the plant equipment, buildings and site structures, personnel, and other miscellaneous but significant cost elements. These approaches have been successfully applied in past cost analysis projects and are designed to enable rapid and flexible cost estimation. Application of these techniques for evaluating NPP costs is similar in concept to the full, detailed estimation of construction and fabrication costs determined in a later stage of NPP development. Note that our approach tries to avoid use of other past analysis results and data such as those from the legacy Energy Economic Data Base (EEDB) Program, as these resources are based on historical NPP costs and thus may not be indicative of new reactor technologies or construction and fabrication/manufacturing techniques. However, we provide a comparison of our SFR NPP cost results in Table 90 against those included in the EEDB for a representative pressurized water reactor (PWR).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

A genetic toolbox for metabolic engineering of Issatchenkia orientalis

The nonconventional yeast Issatchenkia orientalis can grow under highly acidic conditions and has been explored for production of various organic acids. Yet, its broader application is hampered by the lack of efficient genetic tools to enable sophisticated metabolic manipulations. We recently constructed an episomal plasmid based on the autonomously replicating sequence (ARS) from Saccharomyces cerevisiae (ScARS) in I. orientalis and developed a CRISPR/Cas9 system for multiplexed gene deletions. Here we report three additional genetic tools including: (1) identification of a 0.8 kb centromere-like (CEN-L) sequence from the I. orientalis genome by using bioinformatics and functional screening; (2) discovery and characterization of a set of constitutive promoters and terminators under different culture conditions by using RNA-Seq analysis and a fluorescent reporter; and (3) development of a rapid and efficient in vivo DNA assembly method in I. orientalis, which exhibited ~100% fidelity when assembling a 7 kb-plasmid from seven DNA fragments ranging from 0.7 kb to 1.7 kb. As evidence of concept, we used these genetic tools to rapidly construct a functional xylose utilization pathway in I. orientalis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Data from A Genetic Toolbox for Metabolic Engineering of Issatchenkia orientalis

The nonconventional yeast Issatchenkia orientalis can grow under highly acidic conditions and has been explored for production of various organic acids. However, its broader application is hampered by the lack of efficient genetic tools to enable sophisticated metabolic manipulations. We recently constructed an episomal plasmid based on the autonomously replicating sequence (ARS) from Saccharomyces cerevisiae (ScARS) in I. orientalis and developed a CRISPR/Cas9 system for multiplexed gene deletions. Here we report three additional genetic tools including: (1) identification of a 0.8 kb centromere-like (CEN-L) sequence from the I. orientalis genome by using bioinformatics and functional screening; (2) discovery and characterization of a set of constitutive promoters and terminators under different culture conditions by using RNA-Seq analysis and a fluorescent reporter; and (3) development of a rapid and efficient in vivo DNA assembly method in I. orientalis , which exhibited ~100% fidelity when assembling a 7 kb-plasmid from seven DNA fragments ranging from 0.7 kb to 1.7 kb. As proof of concept, we used these genetic tools to rapidly construct a functional xylose utilization pathway in I. orientalis .

Conversion↗
DOE OSTI2022

A consensus protocol for the recovery of mercury methylation genes from metagenomes

Abstract Mercury (Hg) methylation genes ( hgcAB ) mediate the formation of the toxic methylmercury and have been identified from diverse environments, including freshwater and marine ecosystems, Arctic permafrost, forest and paddy soils, coal‐ash amended sediments, chlor‐alkali plants discharges and geothermal springs. Here we present the first attempt at a standardized protocol for the detection, identification and quantification of hgc genes from metagenomes. Our Hg‐cycling microorganisms in aquatic and terrestrial ecosystems (Hg‐MATE) database, a catalogue of hgc genes, provides the most accurate information to date on the taxonomic identity and functional/metabolic attributes of microorganisms responsible for Hg methylation in the environment. Furthermore, we introduce “marky‐coco”, a ready‐to‐use bioinformatic pipeline based on de novo single‐metagenome assembly, for easy and accurate characterization of hgc genes from environmental samples. We compared the recovery of hgc genes from environmental metagenomes using the marky‐coco pipeline with an approach based on coassembly of multiple metagenomes. Our data show similar efficiency in both approaches for most environments except those with high diversity (i.e., paddy soils) for which a coassembly approach was preferred. Finally, we discuss the definition of true hgc genes and methods to normalize hgc gene counts from metagenomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The SRG/eROSITA All-Sky Survey: Exploring halo assembly bias with X-ray-selected superclusters

Numerical simulations indicate that the clustering of dark matter halos is not only dependent on the halo masses but has a secondary dependence on other properties, such as the assembly history of the halo. This phenomenon, known as the halo assembly bias (HAB), has been found mostly on galaxy scales; observational evidence on larger scales is scarce. In this work, we propose a novel method for exploring HAB on cluster scales using large samples of superclusters. Leveraging the largest-ever X-ray galaxy cluster and supercluster samples obtained from the first SRG/eROSITA all-sky survey, we constructed two subsamples of galaxy clusters that consist of supercluster members and isolated clusters, respectively. After correcting for the selection effects on redshift, mass, and survey depth, we computed the excess in the concentration of the intracluster gas of isolated clusters with respect to supercluster members, defined as δc gas ≡ c gas , ISO /c gas , SC –1 , to investigate the environmental effect on the concentration of clusters, a sign of HAB on cluster scales. We find that the average gas mass concentration of isolated clusters is a few percent higher than that of supercluster members, with a maximum significance of 2.8σ. The result for δc gas varies with the overdensity ratio, f, in supercluster identification, cluster mass proxies, and mass and redshift ranges but remains positive in almost all the measurements. We measure slightly larger δc gas when adopting a higher f for supercluster identification. The δc gas is also higher for low-mass and low-redshift clusters. We performed weak lensing analyses to compare the total mass concentration of the two classes and find a similar trend in total mass concentration as obtained from the gas mass concentration. Our results are consistent with the prediction of HAB on cluster scales, where halos located in denser environments are less concentrated; this trend is stronger for halos with lower masses and at lower redshifts. These phenomena can be explained by the fact that clusters in denser environments, such as superclusters, have experienced more mergers than isolated clusters in their assembling history. This work paves the way to explore HAB with X-ray superclusters and demonstrates that large samples of superclusters with X-ray and weak-lensing data can advance our understanding of the evolution of the large-scale structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Time-series metagenomics reveals changing protistan ecology of a temperate dimictic lake

Abstract Background Protists, single-celled eukaryotic organisms, are critical to food web ecology, contributing to primary productivity and connecting small bacteria and archaea to higher trophic levels. Lake Mendota is a large, eutrophic natural lake that is a Long-Term Ecological Research site and among the world’s best-studied freshwater systems. Metagenomic samples have been collected and shotgun sequenced from Lake Mendota for the last 20 years. Here, we analyze this comprehensive time series to infer changes to the structure and function of the protistan community and to hypothesize about their interactions with bacteria. Results Based on small subunit rRNA genes extracted from the metagenomes and metagenome-assembled genomes of microeukaryotes, we identify shifts in the eukaryotic phytoplankton community over time, which we predict to be a consequence of reduced zooplankton grazing pressures after the invasion of a invasive predator (the spiny water flea) to the lake. The metagenomic data also reveal the presence of the spiny water flea and the zebra mussel, a second invasive species to Lake Mendota, prior to their visual identification during routine monitoring. Furthermore, we use species co-occurrence and co-abundance analysis to connect the protistan community with bacterial taxa. Correlation analysis suggests that protists and bacteria may interact or respond similarly to environmental conditions. Cryptophytes declined in the second decade of the timeseries, while many alveolate groups (e.g., ciliates and dinoflagellates) and diatoms increased in abundance, changes that have implications for food web efficiency in Lake Mendota. Conclusions We demonstrate that metagenomic sequence-based community analysis can complement existing efforts to monitor protists in Lake Mendota based on microscopy-based count surveys. We observed patterns of seasonal abundance in microeukaryotes in Lake Mendota that corroborated expectations from other systems, including high abundance of cryptophytes in winter and diatoms in fall and spring, but with much higher resolution than previous surveys. Our study identified long-term changes in the abundance of eukaryotic microbes and provided context for the known establishment of an invasive species that catalyzes a trophic cascade involving protists. Our findings are important for decoding potential long-term consequences of human interventions, including invasive species introduction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Catalog of 71 Coronal Line Galaxies in MaNGA: [Ne v] Is an Effective AGN Tracer

Despite the importance of active galactic nuclei (AGNs) in galaxy evolution, accurate AGN identification is often challenging, as common AGN diagnostics can be confused by contributions from star formation and other effects (e.g., Baldwin–Phillips–Terlevich diagrams). However, one promising avenue for identifying AGNs is "coronal emission lines" ("CLs"), which are highly ionized species of gas with ionization potentials ≥100 eV. These CLs may serve as excellent signatures for the strong ionizing continuum of AGNs. To determine if CLs are in fact strong AGN tracers, we assemble and analyze the largest catalog of optical CL galaxies using the Sloan Digital Sky Survey's Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) catalog. We detect CL emission in 71 MaNGA galaxies, out of the 10,010 unique galaxies from the final MaNGA catalog, with ≥5σ confidence. In our sample, we measure [Ne v]λ3347, λ3427, [Fe vii]λ3586, λ3760, λ6086, and [Fe x]λ6374 emission and crossmatch the CL galaxies with a catalog of AGNs that were confirmed with broad-line, X-ray, IR, and radio observations. We find that [Ne v] emission, compared to [Fe vii] and [Fe x] emission, is best at identifying high-luminosity AGNs. Moreover, we find that the CL galaxies with the least dust extinction yield the most iron CL detections. We posit that the bulk of the iron CLs are destroyed by dust grains in the galaxies with the highest [O III ] luminosities in our sample, and that AGNs in the galaxies with low [O III ] luminosities are possibly too weak to be detected using traditional techniques.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Semi-Annual Report for Modular Integrated Gas High Temperature Reactor Development during Performance Period October 2021 - March 2022

Modular Integrated Gas High Temperature Reactor (MIGHTR) is being designed by a multidisciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed MIGHTR in 3 years and support its commercialization as a safe and low-cost HTGR. Argonne National Laboratory is responsible for the design and analysis of the reactor cavity cooling system (RCCS) as a safety system for passive decay heat removal of the reactor concept. Work performed by Argonne also includes the thermal hydraulics analysis of the primary heat transport system including reactor pressure vessel (RPV) internals for normal operation, shutdown, and accident conditions. This first semi-annual report summarizes the progress made at Argonne on the two tasks since the start of the project. For the RCCS design task, high-level design work was performed including identification of design requirements for the conceptual MIGHTR RCCS and initial design calculations. The baseline dimensions of the MIGHTR RCCS were derived from scoping analysis results and preliminary steady state performance was estimated. At the initial stage of the primary system analysis task, the primary system thermal fluids model for the MIGHTR core was outlined to use a simplified two-dimensional model to predict the temperature distribution and coolant pressure losses in the fuel assembly blocks.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Advancements in NEAMS Tool Capabilities for Multiphysics Simulation of Fast Reactor Core Bowing and Identification of Validation Test Data

Under the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism in liquid metal-cooled fast reactors and involves Multiphysics effects including radiation transport, fluid flow, heat transfer, and mechanical response to temperature and flux gradients. This report summarizes recent progress on developing a multiphysics, MOOSE-based workflow to predict core bowing and associated reactivity feedback. Last year, thermal fluids and mechanics were coupled on a multi-assembly benchmark problem based on ABR-1000 design. This year, the reactor physics code Griffin was assessed for readiness of core bowing calculations. Preliminary integration of Griffin’s ring-heterogeneous model with thermal fluids and thermal mechanics solvers was performed. Specifically, thermal-mechanics and reactor physics were coupled for single- and multi-assembly problems, and reactor physics and subchannel methods were coupled for a single assembly model. Finally, the workflow of all three physics was preliminarily demonstrated on a single assembly model. Caveats and future development needed have been identified. To supplement the multiphysics demonstration, verification and assessment efforts of thermos-mechanical capabilities for modeling thermo-mechanical core bowing behavior were continued by analyzing IAEA Verification Problem 5 which includes radiation swelling and creep. Additionally, a small core reactor physics benchmark defined by Japan Atomic Energy Agency (JAEA) was performed to assess neutronics models for estimating reactivity feedback. Finally, Fast Flux Test Facility (FFTF) validation test data for core bowing phenomena has been identified and summarized, with a recommended path forward for validation once this capability is mature.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

High-quality Acinetobacter genomes recovered from combat wounds via metagenomic sequencing resemble cultured isolate genomes

The ability to accurately characterize wound pathogens is critical to informing clinical decisions for wound infections with complex treatment requirements. Acinetobacter baumannii is an impactful nosocomial pathogen in combat wounds and civilian hospital-acquired infections. An informed understanding of the phylogenetics and epidemiology of A. baumannii infections in military and civilian environments could guide approaches that improve antibiotic treatment regimens for both military and civilian patients. Whole-genome data for bacterial strains can be difficult to obtain due to challenges in culturing isolates from preserved military specimens. Metagenomic sequencing and assembly create opportunities for genomic analysis of pathogens directly from clinical specimens. The ability to perform comparative analyses between metagenome-derived genomes and culture-derived genomes would support a range of comparative bacterial genomic studies. Wound tissue biopsy and effluent samples from combat injuries were subjected to metagenomic sequencing and assembly. In total, 42 microbial metagenome-assembled genomes (MAGs) were obtained directly from metagenomic sequence data, 36 of which were designated “high” quality. Thirty of these genomes corresponded to Acinetobacter, with 29 mapping specifically to A. baumannii. Other observed genera included Bordetella, Citrobacter, Escherichia, and Pseudomonas. Single-copy and multi-copy orthologs were identified across Acinetobacter MAGs and publicly available isolate genomes derived from military and civilian sources. Both MAG and military isolate genomes were annotated with antimicrobial resistance data, and MAG genomes were statistically comparable to genomes obtained from isolates. Our results highlight the potential of de novo metagenome assembly for enabling high-resolution characterization directly from clinical specimens, thereby improving diagnostic precision, guiding antimicrobial stewardship, and enhancing understanding of pathogen evolution across diverse healthcare and battlefield environments.

Acinetobacter baumannii↗
DOE OSTI2023

The Mu2e Crystal and SiPM Calorimeter: Construction Status

The Mu2e experiment at Fermilab searches for the neutrino-less conversion of a negative muon into an electron, with a distinctive signature of a mono-energetic electron with an energy of 104.967 MeV. The calorimeter is made of two disks of pure CsI crystals, each read out by two custom large-area UV-extended silicon photomultipliers (SiPMs). It plays a fundamental role in providing excellent particle identification capabilities and an online trigger filter while improving the track reconstruction, requiring better than 10% energy and 500 ps timing resolutions for 100 MeV electrons. In this article, we present the status of construction and the quality control (QC) performed on the produced crystals and photosensors, the development of the rad-hard electronics, and the most important results of the irradiation tests. Construction of the mechanics is also reported. Status and plans for the calorimeter assembly and its first commissioning are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

De novo transcriptome analysis of white teak (Gmelina arborea Roxb) wood reveals critical genes involved in xylem development and secondary metabolism

Gmelina arborea Roxb is a fast-growing tree species of commercial importance for tropical countries due to multiple industrial uses of its wood. Wood is primarily composed of thick secondary cell walls of xylem cells which imparts the strength to the wood. Identification of the genes involved in the secondary cell wall biosynthesis as well as their cognate regulators is crucial to understand how the production of wood occurs and serves as a starting point for developing breeding strategies to produce varieties with improved wood quality, better paper pulping or new potential uses such as biofuel production. In order to gain knowledge on the molecular mechanisms and gene regulation related with wood development in white teak, a de novo sequencing and transcriptome assembly approach was used employing secondary cell wall synthesizing cells from young white teak trees. For generation of transcriptome, RNA-seq reads were assembled into 110,992 transcripts and 49,364 genes were functionally annotated using plant databases; 5071 GO terms and 25,460 SSR markers were identified within xylem transcripts and 10,256 unigenes were assigned to KEGG database in 130 pathways. Among transcription factor families, C2H2, C3H, bLHLH and MYB were the most represented in xylem. Differential gene expression analysis using leaves as a reference was carried out and a total of 20,954 differentially expressed genes were identified including monolignol biosynthetic pathway genes. The differential expression of selected genes (4CL, COMT, CCoAOMT, CCR and NST1) was validated using qPCR. We report the very first de novo transcriptome of xylem-related genes in this tropical timber species of commercial importance and constitutes a valuable extension of the publicly available transcriptomic resource aimed at fostering both basic and breeding studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Bioinformatic and Mechanistic Analysis of the Palmerolide PKS-NRPS Biosynthetic Pathway From the Microbiome of an Antarctic Ascidian

Complex interactions exist between microbiomes and their hosts. Increasingly, defensive metabolites that have been attributed to host biosynthetic capability are now being recognized as products of host-associated microbes. These unique metabolites often have bioactivity targets in human disease and can be purposed as pharmaceuticals. Polyketides are a complex family of natural products that often serve as defensive metabolites for competitive or pro-survival purposes for the producing organism, while demonstrating bioactivity in human diseases as cholesterol lowering agents, anti-infectives, and anti-tumor agents. Marine invertebrates and microbes are a rich source of polyketides. Palmerolide A, a polyketide isolated from the Antarctic ascidian Synoicum adareanum, is a vacuolar-ATPase inhibitor with potent bioactivity against melanoma cell lines. The biosynthetic gene clusters (BGCs) responsible for production of secondary metabolites are encoded in the genomes of the producers as discrete genomic elements. A candidate palmerolide BGC was identified from a S. adareanum microbiome-metagenome based on a high degree of congruence with a chemical structure-based retrobiosynthetic prediction. Protein family homology analysis, conserved domain searches, active site and motif identification were used to identify and propose the function of the ~75 kbp trans-acyltransferase (AT) polyketide synthase-non-ribosomal synthase (PKS-NRPS) domains responsible for the stepwise synthesis of palmerolide A. Though PKS systems often act in a predictable co-linear sequence, this BGC includes multiple trans-acting enzymatic domains, a non-canonical condensation termination domain, a bacterial luciferase-like monooxygenase (LLM), and is found in multiple copies within the metagenome-assembled genome (MAG). Detailed inspection of the five highly similar pal BGC copies suggests the potential for biosynthesis of other members of the palmerolide chemical family. This is the first delineation of a biosynthetic gene cluster from an Antarctic microbial species, recently proposed as Candidatus Synoicihabitans palmerolidicus. These findings have relevance for fundamental knowledge of PKS combinatorial biosynthesis and could enhance drug development efforts of palmerolide A through heterologous gene expression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Opto-twistronic Hall effect in a three-dimensional spiral lattice

Studies of moire systems have elucidated the exquisite effect of quantum geometry on the electronic bands and their properties, leading to the discovery of new correlated phases. However, most experimental studies have been confined to a few layers in the 2D limit. The extension of twistronics to its 3D limit, where the twist is extended into the third dimension between adjacent layers, remains underexplored due to the challenges in precisely stacking layers. Here, in this study, we focus on 3D twistronics on a platform of self-assembled spiral superlattice of multilayered WS 2 . Our findings reveal an opto-twistronic Hall effect in the spiral superlattice. This mesoscopic response is an experimental manifestation of the noncommutative geometry that arises when translational symmetry is replaced by a non-symmorphic screw operation. We also discover signatures of altered laws of optical excitation, manifested as an unconventional photon momentum-lattice interaction owing to moire of moire modulations in the 3D twistronic system. Crucially, our findings mark the initial identification of higher-order quantum geometrical tensors in light-matter interactions. This breakthrough opens new avenues for designing quantum materials-based optical lattices with large nonlinearities, paving the way for the development of advanced quantum nanophotonic devices.

Ji, Zhurun↗
DOE OSTI2020

Assessment of Existing Transportation Packages for Use with HALEU

Commercial light water reactor operators and fuel vendors in the United States are pursuing changes to fuel that include increased 235 U enrichment. Economic studies generally anticipate maximum near-term fuel assembly designs with up to 8 wt.% 235 U. Many next-generation nuclear reactor designs require high-assay low-enriched uranium (HALEU) (19.75 wt.% > 235 U > 5 wt.%) fuel. One necessary element for the commercial-scale use of HALEU is the ability to safely transport large quantities of enriched fuel material in multiple forms. However, there is uncertainty as to whether subcriticality requirements can be satisfied with existing package designs and whether existing critical benchmark experiment data are sufficient to support criticality safety code validation for HALEU transportation applications. This study assesses the potential to use currently licensed transportation packages for the transportation of increased enrichment unirradiated U fuel forms. The assessment uses selected package designs that represent the five categories of fuel form-boiling water reactor pins and assemblies, pressurized water reactor pins and assemblies, UF 6 , U-metal and tristructural isotropic (TRISO) particles, and UO 2 pellets or powder-and focuses on demonstrating subcriticality and identifying benchmark critical experiments appropriate for use in criticality computer code validation. Key quantities of interest that relate to subcriticality are limiting conditions (e.g., optimum moderation), package or package array k eff , package capacity, and package transportation array size. The SCALE TSUNAMI-3D and TSUNAMI Indices and Parameters codes are used for sensitivity and uncertainty calculations and for identification of candidate critical benchmark experiments for code validation. The primary metric for identifying candidate benchmarks is the similarity coefficient, c k . For each fuel form category, a representative package is evaluated. Results provided for each package evaluation include enrichment and packaging limits (e.g., maximum transportation array size as a function of enrichment) and benchmark critical experiment similarity coefficients. Results indicate that there are viable means for increasing enrichments into the HALEU range across the spectrum of fuel forms with differing increase amounts available for different packages. Sources of subcriticality margin to offset increased enrichment reactivity include reduced transportation array size, reduced fissile mass, burnable absorber credit, and safety analysis margin harvesting. For all packages except the DN-30, numerous critical benchmark experiment candidates for validation were identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗