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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Valence, charge transfer, and orbital-dependent correlation in bilayer nickelates Nd 3 Ni 2 O 7

We examine the bulk electronic structure of Nd 3 Ni 2 O 7 using Ni 2 p core-level hard x-ray photoemission spectroscopy combined with density functional theory + dynamical mean-field theory. Our results reveal a large deviation of the Ni 3 d occupation from the formal Ni 2.5 + valency, highlighting the importance of the charge transfer from oxygen ligands. We find that the dominant d 8 configuration is accompanied by nearly equal contributions from d 7 and d 9 states, exhibiting an unusual valence state among Ni-based oxides. Finally, we discuss the Ni d x 2 − y 2 and d z 2 orbital-dependent hybridization, correlation and local spin dynamics. Published by the American Physical Society 2025

Takegami, Daisuke (ORCID:0000000338321849)↗
DOE OSTI2024

Experimental analysis of conductive drying of paper and board

The primary heat transfer source in the conventional multi-cylinder drying of paper and board is conduction. Conduction is facilitated by high-tension contact with steam-heated cylinders, while convective drying, the main mass transfer source, operates as heated air flows over the paper web in the pockets. This conduction process occurs at elevated temperatures and contact pressures to ensure effective contact between the wet paper web and the heated cylinders. The contact pressures and temperatures of the hot surface significantly influence the conductive drying characteristics. This research paper presents an experimental study that involves designing a simple lab-scale setup with in-situ and continuous sensing capabilities for various commercially available grades of paper and board. Embedded thermocouples measure the temperatures of the heated platen and the sheet, allowing the collection of flux data to determine heat transfer characteristics. Here, the goal of this study is to ascertain the instantaneous contact coefficients for different basis weights as a function of moisture content. The acquired data will provide valuable insights and information towards process development, design and simulation of the paper drying process.

42 ENGINEERING↗
DOE OSTI2023

Changes within the central stalk of E. coli F 1 F o ATP synthase observed after addition of ATP

F 1 F o ATP synthase functions as a biological generator and makes a major contribution to cellular energy production. Proton flow generates rotation in the F o motor that is transferred to the F 1 motor to catalyze ATP production, with flexible F 1 /F o coupling required for efficient catalysis. F 1 F o ATP synthase can also operate in reverse, hydrolyzing ATP and pumping protons, and in bacteria this function can be regulated by an inhibitory ε subunit. Here we present cryo-EM data showing E. coli F 1 F o ATP synthase in different rotational and inhibited sub-states, observed following incubation with 10 mM MgATP. Our structures demonstrate how structural transitions within the inhibitory ε subunit induce torsional movement in the central stalk, thereby enabling its rotation within the F ο motor. This highlights the importance of the central rotor for flexible coupling of the F 1 and F o motors and provides further insight into the regulatory mechanism mediated by subunit ε.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Nonlinear fluorescence spectroscopy of layered perovskite quantum wells

Interest in layered organohalide perovskites is motivated by their potential for use in optoelectronic devices. In these systems, the smallest and largest quantum wells are primarily concentrated near the glass and air interfaces of a film, thereby establishing a gradient in the average values of the bandgaps. It has been suggested that this layered architecture promotes the funneling of electronic excitations through space in a manner similar to light-harvesting processes in photosynthetic antennae. Whereas energy and charge transfer are difficult to distinguish by conventional transient absorption techniques, it has recently been shown that these competing relaxation mechanisms may be separately targeted with nonlinear fluorescence (NLFL) and photocurrent “action spectroscopies.” Here, we present perturbative rate functions to describe NLFL experiments conducted on layered perovskite systems. The formulas reproduce the patterns of resonances observed in experimental measurements and show how signatures of energy transfer manifest in two-dimensional spectra. Overall, this work suggests that NLFL spectroscopy may be used to fully reveal the trajectories of electronic excitations by correlating ultrafast energy transfer pathways to fluorescence emission from the thickest quantum wells.

Ouyang, Zhenyu↗
DOE OSTI2022

Identification of xylan arabinosyl 2- O -xylosyltransferases catalyzing the addition of 2- O -xylosyl residue onto arabinosyl side chains of xylan in grass species

Grass xylan, the major hemicellulose in both primary and secondary cell walls, is heavily decorated with α-1,3-linked arabinofuranosyl (Araf) residues that may be further substituted at O-2 with xylosyl (Xyl) or Araf residues. Although xylan 3-O-arabinosyltransferases (XATs) catalyzing 3-O-Araf addition onto xylan have been characterized, glycosyltransferases responsible for the transfer of 2-O-Xyl or 2-O-Araf onto 3-O-Araf residues of xylan to produce the Xyl-Araf and Araf-Araf disaccharide side chains remain to be identified. In this report, we showed that a rice GT61 member, named OsXAXT1 (xylan arabinosyl 2-O-xylosyltransferase 1) herein, was able to mediate the addition of Xyl-Araf disaccharide side chains onto xylan when heterologously co-expressed with OsXAT2 in the Arabidopsis gux1/2/3 (glucuronic acid substitution of xylan 1/2/3) triple mutant that lacks any glycosyl substitutions. Recombinant OsXAXT1 protein expressed in human embryonic kidney 293 cells exhibited a xylosyltransferase activity catalyzing the addition of Xyl from UDP-Xyl onto arabinosylated xylooligomers. Further, consistent with its function as a xylan arabinosyl 2-O-xylosyltransferase, CRISPR-Cas9-mediated mutations of the OsXAXT1 gene in transgenic rice plants resulted in a reduction in the level of Xyl-Araf disaccharide side chains in xylan. Furthermore, we revealed that XAXT1 close homologs from several other grass species, including switchgrass, maize, and Brachypodium, possessed the same functions as OsXAXT1, indicating functional conservation of XAXTs in grass species. Together, our findings establish that grass XAXTs are xylosyltransferases catalyzing Xyl transfer onto O-2 of Araf residues of xylan to form the Xyl-Araf disaccharide side chains, which furthers our understanding of genes involved in xylan biosynthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

funcX: Federated Function as a Service for Science

Here, funcX is a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. Unlike centralized FaaS systems, funcX decouples the cloud-hosted management functionality from the edge-hosted execution functionality. funcX's endpoint software can be deployed, by users or administrators, on arbitrary laptops, clouds, clusters, and supercomputers, in effect turning them into function serving systems. funcX's cloud-hosted service provides a single location for registering, sharing, and managing both functions and endpoints. It allows for transparent, secure, and reliable function execution across the federated ecosystem of endpoints-enabling users to route functions to endpoints based on specific needs. funcX uses containers (e.g., Docker, Singularity, and Shifter) to provide common execution environments across endpoints. funcX implements various container management strategies to execute functions with high performance and efficiency on diverse funcX endpoints. funcX also integrates with an in-memory data store and Globus for managing data that may span endpoints. We motivate the need for funcX, present our prototype design and implementation, and demonstrate, via experiments on two supercomputers, that funcX can scale to more than 130000 concurrent workers. We show that funcX's container warming-aware routing algorithm can reduce the completion time for 3,000 functions by up to 61% compared to a randomized algorithm and the in-memory data store can speed up data transfers by up to 3x compared to a shared file system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Learning the boundary-to-domain mapping using Lifting Product Fourier Neural Operators for partial differential equations

Neural operators such as the Fourier Neural Operator (FNO) have been shown to provide resolution-independent deep learning models that can learn mappings between function spaces. For example, an initial condition can be mapped to the solution of a partial differential equation (PDE) at a future time-step using a neural operator. Despite the popularity of neural operators, their use to predict solution functions over a domain given only data over the boundary (such as a spatially varying Dirichlet boundary condition) remains unexplored. In this paper, we refer to such problems as boundary-to-domain problems; they have a wide range of applications in areas such as fluid mechanics, solid mechanics, heat transfer etc. We present a novel FNO-based architecture, named Lifting Product FNO (or LP-FNO) which can map arbitrary boundary functions defined on the lower-dimensional boundary to a solution in the entire domain. Specifically, two FNOs defined on the lower-dimensional boundary are lifted into the higher dimensional domain using our proposed lifting product layer. We demonstrate the efficacy and resolution independence of the proposed LP-FNO for the 2D Poisson equation.

Kashi, Aditya↗
DOE OSTI2024

Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond

Water is often the testing ground for new, advanced force fields. While advanced functional forms for intermolecular interactions have been integral to the development of accurate water models, less attention has been paid to a transferable model for intramolecular valence terms. In this work, we present a one-body energy and dipole moment surface model, named 1B-UCB, that is simple yet accurate and can be feasibly adapted for both standard and advanced potentials. 1B-UCB for water is comparable in accuracy to those with much more complex functional forms, despite having drastically fewer parameters. The parametrization protocol has been implemented as part of the Q-Force automated workflow and requires only a quantum mechanical Hessian calculation as reference data, hence allowing it to be easily extended to a variety of molecular systems beyond water, which we demonstrate on a selection of small molecules with different symmetries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Phosphate Limitation Responses in Marine Green Algae Are Linked to Reprogramming of the tRNA Epitranscriptome and Codon Usage Bias

Marine algae are central to global carbon fixation, and their productivity is dictated largely by resource availability. Reduced nutrient availability is predicted for vast oceanic regions as an outcome of climate change; however, there is much to learn regarding response mechanisms of the tiny picoplankton that thrive in these environments, especially eukaryotic phytoplankton. Here, we investigate responses of the picoeukaryote Micromonas commoda, a green alga found throughout subtropical and tropical oceans. Under shifting phosphate availability scenarios, transcriptomic analyses revealed altered expression of transfer RNA modification enzymes and biased codon usage of transcripts more abundant during phosphate-limiting versus phosphate-replete conditions, consistent with the role of transfer RNA modifications in regulating codon recognition. To associate the observed shift in the expression of the transfer RNA modification enzyme complement with the transfer RNAs encoded by M. commoda, we also determined the transfer RNA repertoire of this alga revealing potential targets of the modification enzymes. Codon usage bias was particularly pronounced in transcripts encoding proteins with direct roles in managing phosphate limitation and photosystem-associated proteins that have ill-characterized putative functions in “light stress.” The observed codon usage bias corresponds to a proposed stress response mechanism in which the interplay between stress-induced changes in transfer RNA modifications and skewed codon usage in certain essential response genes drives preferential translation of the encoded proteins. Collectively, we expose a potential underlying mechanism for achieving growth under enhanced nutrient limitation that extends beyond the catalog of up- or downregulated protein-encoding genes to the cell biological controls that underpin acclimation to changing environmental conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Surface photovoltage spectroscopy observes junctions and carrier separation in gallium nitride nanowire arrays for overall water-splitting

Gallium nitride (GaN) nanowire arrays on silicon are able to drive the overall water-splitting reaction with up to 3.3% solar-to-hydrogen efficiency. Photochemical charge separation is key to the operation of these devices, but details are difficult to observe experimentally because of the number of components and interfaces. Here, we use surface photovoltage spectroscopy to study charge transfer in i-, n-, and p-GaN nanowire arrays on n+ -Si wafers in the presence and absence of Rh/Cr 2 O 3 co-catalysts. The effect of the space charge layer and sub-bandgap defects on majority and minority carrier transport can be clearly observed, and estimates of the built-in potential of the junctions can be made. Transient illumination of the p-GaN/n + -Si junction generates up to -1.4 V surface photovoltage by carrier separation along the GaN nanowire axis. This process is central to the overall water-splitting function of the n + -Si/p-GaN/Rh/Cr 2 O 3 nanowire array. Overall, these results improve our understanding of photochemical charge transfer and separation in group III–V semiconductor nanostructures for the conversion of solar energy into fuels.

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

Developing stable, simplified, functional consortia from Brachypodium rhizosphere for microbial application in sustainable agriculture

The rhizosphere microbiome plays a crucial role in supporting plant productivity and ecosystem functioning by regulating nutrient cycling, soil integrity, and carbon storage. However, deciphering the intricate interplay between microbial relationships within the rhizosphere is challenging due to the overwhelming taxonomic and functional diversity. Here we present our systematic design framework built on microbial colocalization and microbial interaction, toward successful assembly of multiple rhizosphere-derived Reduced Complexity Consortia (RCC). We enriched co-localized microbes from Brachypodium roots grown in field soil with carbon substrates mimicking Brachypodium root exudates, generating 768 enrichments. By transferring the enrichments every 3 or 7 days for 10 generations, we developed both fast and slow-growing reduced complexity microbial communities. Most carbon substrates led to highly stable RCC just after a few transfers. 16S rRNA gene amplicon analysis revealed distinct community compositions based on inoculum and carbon source, with complex carbon enriching slow growing yet functionally important soil taxa like Acidobacteria and Verrucomicrobia. Network analysis showed that microbial consortia, whether differentiated by growth rate (fast vs. slow) or by succession (across generations), had significantly different network centralities. Besides, the keystone taxa identified within these networks belong to genera with plant growth-promoting traits, underscoring their critical function in shaping rhizospheric microbiome networks. Furthermore, tested consortia demonstrated high stability and reproducibility, assuring successful revival from glycerol stocks for long-term viability and use. Our study represents a significant step toward developing a framework for assembling rhizosphere consortia based on microbial colocalization and interaction, with future implications for sustainable agriculture and environmental management.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Triplet Exciton Sensitization of Silicon Mediated by Defect States in Hafnium Oxynitride

Singlet exciton fission has the potential to increase the efficiency of crystalline silicon solar cells beyond the conventional single junction limit. Perhaps the largest obstacle to achieving this enhancement is uncertainty about energy coupling mechanisms at the interfaces between silicon and exciton fission materials such as tetracene. Here, the previously reported silicon‐hafnium oxynitride‐tetracene structure is studied and a combination of magnetic‐field‐dependent silicon photoluminescence measurements and density functional theory calculations is used to probe the influence of the interlayer composition on the triplet transfer process across the hafnium oxynitride interlayer. It is found that hafnium oxide interlayers do not show triplet exciton sensitization of silicon, and that nitrogen content in hafnium oxynitride layers is correlated with enhanced sensitization. Calculation results reveal that defects in hafnium oxynitride interlayers with higher nitrogen content introduce states close to the band‐edge of silicon, which can mediate the triplet exciton transfer process. Some defects introduce additional deleterious mid‐gap states, which may explain observed silicon photoluminescence quenching. These results show that band‐edge states can mediate the triplet exciton transfer process, potentially through a sequential charge transfer mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Iterative redox activation promotes interfacial synergy in an Ag/Cu x O catalyst for oxygen reduction

In this study, an iterative electrochemical activation process is demonstrated to maximize the interface between Ag and Cu x O. Morphological reconstruction and phase transformation of Cu x O occurs through the iterative electrochemical redox reaction, as indicated by energy-dispersive spectroscopy and X-ray photoelectron spectroscopy. The activated Ag/Cu x O/C catalysts exhibits enhanced oxygen reduction reaction performance, with an onset potential of 0.86 V vs. the reversible hydrogen electrode, a Tafel slope of 46mV dec -1 , and a high stability as compared to Ag/C. A mechanistic study using density functional theory shows that the weakened binding energy of the OH intermediate, originating from the charge transfer from Ag to Cu x O, improves the ORR activity at the interface sites of the Ag/Cu x O electrocatalysts. Ag/Cu x O shows a higher limiting potential of 0.14V for interface sites than isolated Ag nanoparticles. The interfacial charge transfer between Ag and CuO is verified experimentally.

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

Promoting electrochemical rates by concurrent ionic-electronic conductivity enhancement in high mass loading cathode electrode

Enhancing the fast charging capacity of thick electrodes with high mass loading is imperative in expediting the widespread adoption of electric vehicles. Nonetheless, the insufficient charge transfer kinetics of thick electrodes hinder the movement of effective electrons and ions, hence diminishing capacity at high current rates. In this work, we applied sustainable and biodegradable cellulose nanocrystals (CNCs) as electrode additives. It is the first time to simultaneously improve the electronic conductivity by optimizing the carbon dispersion and establishing electron transfer networks, as well as boosting the ionic conductivity of electrodes by shortening the ion transfer pathway. Specifically, the LiNi 0.6 Mn 0.2 Co 0.2 O 2 electrodes incorporating 1% dual functional CNCs additive exhibit improved effective electrical conductivity from 0.11 to 0.16 S/m and risen effective ionic conductivity from 0.36 to 0.62 S/m, in comparison to counterpart electrodes without CNCs. Therefore, the 1% CNC electrode with a high mass loading of 27.0 mg/cm 2 delivers a discharge capacity of 128 mAh/g at 1 C, which is superior to that of the CNC-free electrodes (95 mAh/g). In short, this study presents a novel environmentally friendly, economically viable, and dual-functional electrode additive that enhances both electronic and ionic conductivities with the aim of facilitating the widespread adoption of fast-charging high mass loading electrodes.

25 ENERGY STORAGE↗
DOE OSTI2022

Virioplankton assemblages from challenger deep, the deepest place in the oceans

Hadal ocean biosphere, that is, the deepest part of the world’s oceans, harbors a unique microbial community, suggesting a potential uncovered co-occurring virioplankton assemblage. Herein, we reveal the unique virioplankton assemblages of the Challenger Deep, comprising 95,813 non-redundant viral contigs from the surface to the hadal zone. Almost all of the dominant viral contigs in the hadal zone were unclassified, potentially related to Alteromonadales and Oceanospirillales. 2,586 viral auxiliary metabolic genes from 132 different KEGG orthologous groups were mainly related to the carbon, nitrogen, sulfur, and arsenic metabolism. Lysogenic viral production and integrase genes were augmented in the hadal zone, suggesting the prevalence of viral lysogenic life strategy. Abundant rve genes in the hadal zone, which function as transposase in the caudoviruses, further suggest the prevalence of viral-mediated horizontal gene transfer. This study provides fundamental insights into the virioplankton assemblages of the hadal zone, reinforcing the necessity of incorporating virioplankton into the hadal biogeochemical cycles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Strong Magnetocrystalline Anisotropy Arising from Metal–Ligand Covalency in a Metal–Organic Candidate for 2D Magnetic Order

Layered metal–organic frameworks are promising candidates for new two-dimensional magnets, as their synthetic programmability of these materials can provide a route to diverse structural and electronic properties. However, such framework materials typically lack the heavy elements that engender magnetocrystalline anisotropy in the monolayer ferromagnets reported to date. Alternative sources of magnetic anisotropy are therefore needed in these materials. Here, we report the synthesis of single crystals of the framework material (NMe 4 ) 2 [Fe 2 L 3 ] (H 2 L = 3,6-dichloro-2,5-dihydroxybenzoquinone) and evaluate the angular dependence of its magnetic properties. Oriented-crystal magnetization measurements reveal strong uniaxial anisotropy, where the easy axis is aligned with the crystallographic c axis. While the spin carriers of this structure are isotropic $S = ^5/_2$ Fe III metal centers and $S = ^1/_2$ organic linkers, the anisotropy energy of the framework material is comparable to that of reported 2D ferromagnets. Density functional theory calculations indicate that the observed magnetocrystalline anisotropy arises from ligand-to-metal charge transfer that enhances the magnetic anisotropy of the otherwise isotropic Fe centers, suggesting that metal–ligand covalency can be utilized as a general additive for the development of 2D magnets. These results in this study show the possibility for (NMe 4 ) 2 [Fe 2 L 3 ] to retain magnetic order down to the 2D monolayer limit. In addition, the combination of large magnetic anisotropy and semiconducting character in (NMe 4 ) 2 [Fe 2 L 3 ] highlights its potential as a new 2D magnetic semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Investigation of Causal Relationships of the Cross‐Scale Wave Coupling Through Information Theoretical Approach

On 2015 October 2, MMS spacecraft observed an electron micro-injection event near the southern hemispheric high-altitude cusp, coinciding with intense wave activity across several frequency bands. Here, we investigated the MMS magnetic field and plasma during this event to explore cross-scale coupling among the wave modes. Employing the Hilbert-Huang transform, we perform an empirical mode decomposition to extract frequencies and amplitudes of the intrinsic mode functions (IMFs). In this analysis, we establish both linear and nonlinear relationships and examine the information transfer between the IMFs. Notably, the transfer entropy suggests that high frequency ion cyclotron waves may be driven by the mirror mode structures. Our case study effectively demonstrates the utility of the information theory based tools for studying cross-scale wave coupling phenomena.

Rivera, Elmer C. [Andrews University, Berrien Spri↗
DOE OSTI2025

Stable single-site organonickel catalyst preferentially hydrogenolyses branched polyolefin C–C bonds

Current methods of processing accumulated polyolefin waste typically require harsh conditions, precious metals or high metal loadings to achieve appreciable activities. Here, in this work, we examined supported, single-site organonickel catalysts for polyolefin upcycling. Chemisorption of Ni(COD) 2 (COD, 1,5-cyclooctadiene) onto Brønsted acidic sulfated alumina (AlS) yields a highly electrophilic Ni(I) precatalyst, AlS/Ni(COD) 2 , which is converted under H 2 to the active AlS/Ni II H catalyst. This single-site system exhibits unique hydrogenolysis selectivity that favours cleaving branched polyolefin C–C linkages, enabling the hydrogenolytic separation of polyethylene and isotactic polypropylene (iPP) mixtures. Moreover, AlS/Ni II H remains highly selective and active for hydrogenolysis of iPP admixed with polyvinyl chloride, and the spent catalyst can be repeatedly regenerated by AlEt3 treatment. Experimental mechanistic analysis and density functional theory modelling reveal a turnover-limiting C–C scission pathway featuring β-alkyl transfer and strong olefin binding. These results highlight the potential of nickel-based systems for the selective upcycling of complex plastic waste streams.

green chemistry↗