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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A proposal for reconciling diverse experiments on the superconducting state in Sr 2 RuO 4

A variety of precise experiments have been carried out to establish the character of the superconducting state in Sr 2 RuO 4 . Many of these appear to imply contradictory conclusions concerning the symmetries of this state. Here we propose that these results can be reconciled if we assume that there is a near-degeneracy between a \({d}_{{x}^{2}-{y}^{2}}\) (B 1g in group theory nomenclature) and a \({g}_{xy({x}^{2}-{y}^{2})}\) (A 2g ) superconducting state. From a weak-coupling perspective, such an accidental degeneracy can occur at a point at which a balance between the on-site and nearest-neighbor repulsions triggers a d-wave to g-wave transition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Reduction of microbial diversity in grassland soil is driven by long-term climate warming

Anthropogenic climate change threatens ecosystem functioning. Soil biodiversity is essential for maintaining the health of terrestrial systems, but how climate change affects the richness and abundance of soil microbial communities remains unresolved. Here, we examined the effects of warming, altered precipitation and annual biomass removal on grassland soil bacterial, fungal and protistan communities over 7 years to determine how these representative climate changes impact microbial biodiversity and ecosystem functioning. We show that experimental warming and the concomitant reductions in soil moisture play a predominant role in shaping microbial biodiversity by decreasing the richness of bacteria (9.6%), fungi (14.5%) and protists (7.5%). Our results also show positive associations between microbial biodiversity and ecosystem functional processes, such as gross primary productivity and microbial biomass. We conclude that the detrimental effects of biodiversity loss might be more severe in a warmer world.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Wildfire-dependent changes in soil microbiome diversity and function

Abstract Forest soil microbiomes have crucial roles in carbon storage, biogeochemical cycling and rhizosphere processes. Wildfire season length, and the frequency and size of severe fires have increased owing to climate change. Fires affect ecosystem recovery and modify soil microbiomes and microbially mediated biogeochemical processes. To study wildfire-dependent changes in soil microbiomes, we characterized functional shifts in the soil microbiota (bacteria, fungi and viruses) across burn severity gradients (low, moderate and high severity) 1 yr post fire in coniferous forests in Colorado and Wyoming, USA. We found severity-dependent increases of Actinobacteria encoding genes for heat resistance, fast growth, and pyrogenic carbon utilization that might enhance post-fire survival. We report that increased burn severity led to the loss of ectomycorrhizal fungi and less tolerant microbial taxa. Viruses remained active in post-fire soils and probably influenced carbon cycling and biogeochemistry via turnover of biomass and ecosystem-relevant auxiliary metabolic genes. Our genome-resolved analyses link post-fire soil microbial taxonomy to functions and reveal the complexity of post-fire soil microbiome activity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Complex regulation in a Comamonas platform for diverse aromatic carbon metabolism

Critical to a sustainable energy future are microbial platforms that can process aromatic carbons from the largely untapped reservoir of lignin and plastic feedstocks. Comamonas species present promising bacterial candidates for such platforms because they can use a range of natural and xenobiotic aromatic compounds and often possess innate genetic constraints that avoid competition with sugars. However, the metabolic reactions of these species are underexplored, and the regulatory mechanisms are unknown. Here we identify multilevel regulation in the conversion of lignin-related natural aromatic compounds, 4-hydroxybenzoate and vanillate, and the plastics-related xenobiotic aromatic compound, terephthalate, in Comamonas testosteroni KF-1. Transcription-level regulation controls initial catabolism and cleavage, but metabolite-level thermodynamic regulation governs fluxes in central carbon metabolism. Quantitative 13 C mapping of tricarboxylic acid cycle and cataplerotic reactions elucidates key carbon routing not evident from enzyme abundance changes. This scheme of transcriptional activation coupled with metabolic fine-tuning challenges outcome predictions during metabolic manipulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Global land use for 2015–2100 at 0.05° resolution under diverse socioeconomic and climate scenarios

Abstract Global future land use (LU) is an important input for Earth system models for projecting Earth system dynamics and is critical for many modeling studies on future global change. Here we generated a new global gridded LU dataset using the Global Change Analysis Model (GCAM) and a land use spatial downscaling model, named Demeter, under the five Shared Socioeconomic Pathways (SSPs) and four Representative Concentration Pathways (RCPs) scenarios. Compared to existing similar datasets, the presented dataset has a higher spatial resolution (0.05° × 0.05°) and spreads under a more comprehensive set of SSP-RCP scenarios (in total 15 scenarios), and considers uncertainties from the forcing climates. We compared our dataset with the Land Use Harmonization version 2 (LUH2) dataset and found our results are in general spatially consistent with LUH2. The presented dataset will be useful for global Earth system modeling studies, especially for the analysis of the impacts of land use and land cover change and socioeconomics, as well as the characterizing the uncertainties associated with these impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Next-Generation Intensity-Duration-Frequency Curves for Diverse Land across the Continental United States

The current methods for designing hydrological infrastructure rely on precipitation-based intensity-duration-frequency curves. However, they cannot accurately predict flooding caused by snowmelt or rain-on-snow events, potentially leading to underdesigned infrastructure and property damage. To address these issues, next-generation intensity-duration-frequency (NG-IDF) curves have been developed for the open condition, characterizing water available for runoff from rainfall, snowmelt, and rain-on-snow. However, they lack consideration of land use land cover (LULC) factors, which can significantly affect runoff processes. We address this limitation by expanding open area NG-IDF dataset to include eight vegetated LULCs over the continental United States, including forest (deciduous, evergreen, mixed), shrub, grass, pasture, crop, and wetland. This NG-IDF 2.0 dataset offers a comprehensive analysis of hydrological extreme events and their associated drivers under different LULCs at a continental scale. It will serve as a useful resource for improving standard design practices and aiding in the assessment of infrastructure design risks. Additionally, it provides useful insights into how changes in LULC impact flooding magnitude, mechanisms, timing, and snow water supply.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Single-molecule reaction mapping uncovers diverse behaviours of electrocatalytic surface Pd–H intermediates

Many vital electrocatalytic transformations hinge on reactive surface metal–hydrogen intermediates (M–H*), yet the low concentration and transient nature of such intermediates present formidable challenges to in-depth investigation. Here we use single-molecule super-resolution reaction imaging to directly probe surface palladium–hydrogen (Pd–H*) intermediates on individual palladium nanocubes during electrocatalytic hydrogen evolution. Our approach visualizes hydrogen spillover from palladium to the surrounding substrate surface over hundreds of nanometres away and dissects substantial inter- and intraparticle heterogeneity. Through Gaussian-broadening kinetic analysis, we reveal that ensemble-averaged measurements systematically overestimate the stability of Pd–H*. Moreover, we resolve three subpopulations of palladium nanocubes with distinct reactivity features, uncovering critical correlations between intermediate stability, hydrogenation reactivity and transition-state properties. Finally, our findings highlight the necessity of single-particle resolution for capturing the intrinsic complexity of electrocatalysts; our approach is also broadly applicable to interrogate surface-reactive intermediates across a wide array of electrocatalytic pathways.

electrocatalysis↗
DOE OSTI2022

Structural and functional analyses explain Pea KAI2 receptor diversity and reveal stereoselective catalysis during signal perception

KAI2 proteins are plant α/β hydrolase receptors which perceive smoke-derived butenolide signals and endogenous, yet unidentified KAI2-ligands (KLs). The number of functional KAI2 receptors varies among species and KAI2 gene duplication and sub-functionalization likely plays an adaptative role by altering specificity towards different KLs. Legumes represent one of the largest families of flowering plants and contain many agronomic crops. Prior to their diversification, KAI2 underwent duplication resulting in KAI2A and KAI2B. Here we demonstrate that Pisum sativum KAI2A and KAI2B are active receptors and enzymes with divergent ligand stereoselectivity. KAI2B has a higher affinity for and hydrolyses a broader range of substrates including strigolactone-like stereoisomers. We determine the crystal structures of PsKAI2B in apo and butenolide-bound states. The biochemical, structural, and mass spectra analyses of KAI2s reveal a transient intermediate on the catalytic serine and a stable adduct on the catalytic histidine, confirming its role as a bona fide enzyme. Our work uncovers the stereoselectivity of ligand perception and catalysis by diverged KAI2 receptors and proposes adaptive sensitivity to KAR/KL and strigolactones by KAI2B.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Diverse electronic landscape of the kagome metal YbTi 3 Bi 4

Kagome lattices have emerged as an ideal platform for exploring exotic quantum phenomena in materials. Here, we report the discovery of Ti-based kagome metal YbTi 3 Bi 4 which we characterize using angle-resolved photoemission spectroscopy (ARPES) and magneto-transport, in combination with density functional theory calculations. Our ARPES results reveal the complex fermiology of YbTi 3 Bi 4 and provide spectroscopic evidence of four flat bands. Our measurements also show the presence of multiple van Hove singularities originating from Ti 3d orbitals and a linearly-dispersing gapped Dirac-like bulk state at the $\overline{\text {K}}$ point in accord with our theoretical calculations. Our study establishes YbTi 3 Bi 4 as a platform for exploring exotic phases in the wider LnTi 3 Bi 4 (Ln = lanthanide) family of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational multiphysics modeling of radioactive aerosol deposition in diverse human respiratory tract geometries

The evaluation of aerosol exposure relies on generic mathematical models that assume uniform particle deposition profiles over the human respiratory tract and do not account for subject-specific characteristics. Here we introduce a hybrid-automated computational workflow that generates personalized particle deposition profiles in 3D reconstructed human airways from computed tomography scans using Computational Fluid and Particle Dynamics simulations. This is the first large-scale study to consider realistic airways variability, where 380 lower and 40 upper human respiratory tract 3D geometries are reconstructed and parameterized. The data is clustered into nine groups using random forest regression. Computational fluid and particle dynamics simulations are conducted on these representative geometries using a realistic heavy-breathing respiratory cycle and radioactive iodine-131 as a source term. Monte Carlo radiation transport simulations are performed to obtain detailed energy deposition maps. Our findings emphasize the importance of personalized studies, as minor respiratory tract variations notably influence deposition patterns rather than global parameters of the lower airways, observing more than 30% variance in the mass deposition fraction.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Activity, structure, and diversity of Type II proline-rich antimicrobial peptides from insects

Abstract Apidaecin 1b (Api), the first characterized Type II Proline-rich antimicrobial peptide (PrAMP), is encoded in the honey bee genome. It inhibits bacterial growth by binding in the nascent peptide exit tunnel of the ribosome after the release of the completed protein and trapping the release factors. By genome mining, we have identified 71 PrAMPs encoded in insect genomes as pre-pro-polyproteins. Having chemically synthesized and tested the activity of 26 peptides, we demonstrate that despite significant sequence variation in the N-terminal sequence, the majority of the PrAMPs that retain the conserved C-terminal sequence of Api are able to trap the ribosome at the stop codons and induce stop codon readthrough—all hallmarks of Type II PrAMP mode of action. Some of the characterized PrAMPs exhibit superior antibacterial activity in comparison with Api. The newly solved crystallographic structures of the ribosome complexed with Api and with the more active peptide Fva1 from the stingless bee demonstrate the universal placement of the PrAMPs’ C-terminal pharmacophore in the post-release ribosome despite variations in their N-terminal sequence.

Huang, Weiping (ORCID:0000000273063550)↗
DOE OSTI2021

Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures

Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA) 3 Bi 2 Cl 12 ·H 2 O, (TMEDA) 3 Bi 2 Br 12 ·H 2 O, (TMEDA) 3 Sb 2 Br 12 ·H 2 O, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O [TMEDA = N,N,N'·trimethylethylenediamine]. (TMEDA) 3 M 2 X 12 ·H 2 O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P2 1 /n, and (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O crystallizes in the orthorhombic space group Pnma. (TMEDA) 3 M 2 X 12 possesses a zero-dimensional structure with the metal halide ions of [MBr 6 ] 3- isolated by the organic TMEDA 2+ cations. Interestingly, the (TMEDA) 5 Sb 6 Cl 28 ·2H 2 O structure consists of a combination of corner-connected octahedra [Sb 4 Cl 18 ] 6- and edge-shared [Sb 2 Cl 10 ] 4- , which is quite rare. The light emission of all these compounds was measured, and (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA) 3 Sb 2 Br 12 ·H 2 O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ~150 nm originating from self-trapped excitons. In conclusion, this work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗