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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Understanding Superatomic Ag Nanohydrides

Abstract Bulk Ag hydrides are extremely challenging to make even at very high pressures, but they may become stable as the particle size shrinks to the nanometer regime. Here, the formation and electronic structure of Ag nanohydrides are investigated from a superatomic perspective by density functional theory. It is found that as the coverage increases, adsorption energy of hydrogen atoms on Ag 38 cluster to form Ag 38 H 2 n nanohydride ( n is from 1 to 15) can be energetically favorable with respect to bare Ag 38 and H 2 . Furthermore, the adsorbed hydrogen atoms contribute their 1s electrons to the superatom electron count and behave as a metal instead of a ligand. The electronic structure of the silver nanohydrides follows the superatomic complex model, leading to magic or relatively more stable compositions such as Ag 38 H 2 , Ag 38 H 20 , and Ag 38 H 30 , which correspond to 40‐electron, 58‐electron, and 68‐electron shell closings, respectively. Angular momentum analyses of the superatomic orbitals suggest a convoluted interaction of geometry, symmetry, and orbital splitting.

He, Xiang↗
DOE OSTI2025

DuctGPT: A Generative Transformer for Forward Screening of Ductile Refractory Multi-Principal Element Alloys

Designing ductile materials for extreme environments such as fusion reactors requires a deep understanding of the complex interplay between electronic structure, mechanical stability, and wide compositional space. Here, in this work, we introduce DuctGPT, a physics-informed, GPT-powered machine learning platform that enables rapid and accurate prediction of ductility across a wide range of refractory multi-principal element alloys (MPEAs). Trained on both experimental and high-fidelity computational data, DuctGPT integrates descriptors such as density of states at the Fermi level, elastic constants, and valence electron concentration to capture the fundamental mechanisms governing ductile versus brittle behavior. Using this framework, we screen over 1000 compositions in of body-centered cubic (BCC) MPEAs, including two new alloy classes, i.e., NbTa-rich (NbTa $>$ 50 at.%) NbTa-Ti-V and W-rich ($>$ 50 at.%) W-Ti-V MPEAs, to rapidly identify promising alloy compositions with enhanced ductility. Validation against experimental data confirms the model's ability to predict ductility with high fidelity and low uncertainty. By leveraging conversational AI and robust physical modeling, DuctGPT provides a blueprint for the next generation of alloy design assistants, enabling human-AI collaboration in the accelerated discovery of ductile, high-performance materials for fusion, aerospace, and advanced manufacturing.

AI/ML↗
DOE OSTI2021

Modeling the effect of habitat availability and quality on endangered winter-run Chinook salmon ( Oncorhynchus tshawytscha ) production in the Sacramento Valley

Reconciliation between water uses and sustaining aquatic species populations requires an effort to identify and quantify essential habitat characteristics for ecosystem health and valuation methods to predict ecosystem response to restoration actions. This process is particularly challenging for anadromous fish species such as California's Sacramento River winter-run Chinook salmon, due to their limited geographic range and diverse life history habitat requirements. Tools, such as life-cycle models, are needed to manage population dynamics and quantify the composite effects of processes across space and time. Nevertheless, complex institutions can hinder result interpretation and communication, and limit model use in decision-making. This paper focuses on the federally endangered and endemic Sacramento River winter-run Chinook (Oncorhynchus tshawytscha) by developing a Winter-Run Habitat-based Population Model (WRHAP). Additionally, WRHAP is a conceptual, freshwater rearing stage model that includes alternative rearing habitats reported in the literature (e.g., floodplains, off-channel and tributaries), defines rules of habitat use based on instream conditions, and incorporates a juvenile growth module that combines bioenergetics modeling with empirical growth rates. Model outputs reasonably follow observed out-migration patterns and provide a realistic smolt size distribution arriving at the San Francisco Bay. This effort demonstrates the importance of currently “non-critical” habitats (as defined by the Endangered Species Act) for juvenile development, with floodplain habitat contributing to a quarter of out-migrating biomass (despite < 18% availability and <10% of total rearing days), and off-channel growth being one of the most sensitive parameters (explaining ~13% of average juvenile weight variance). The model shows the utility of a simple population model to explore relationships between habitat quality/quantity and juvenile development, and to assist water/environmental management and decision-making processes focused on species recovery.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The influence of submarine canyons-related processes on recent benthic foraminiferal distribution, Espírito Santo Basin, Southeastern Brazil

The complex topography of submarine canyons may result in different composition of benthic foraminifera assemblages. To understand how trophic, hydrological and sedimentological conditions in submarine canyons can influence the distribution of benthic foraminifera, and to use this information to corroborate paleoenvironmental interpretations for the Holocene, we investigated recent benthic foraminiferal assemblages (total fauna >63 μm) and sedimentological data in two canyons (CANWN and CAND) in the Espírito Santo Basin (ESB) between 18°20' and 21°20' S. Surface sediment samples (0–2 cm) were collected inside the canyons (150 to 1300 m water depth) and in shelf-slope adjacent transects (50 to 1300 m water depth). The density, taxonomic diversity, and assemblage composition of benthic foraminifera change with depth and location. The distinct ecological preferences of the most abundant taxa allowed us to recognize five benthic foraminiferal groups. Three groups (V, III, and I) are present in different bathymetric sectors; Group V: outer shelf (50 m), Group III: upper, and middle – lower slope (150 to 400 m), and Group I: middle – lower slope (1000 to 1300 m). Groups II and IV show no characteristic bathymetric distribution and are present only in CAND and in CANWN, respectively. Group V consists of Hanzawaia boueana, Peneroplis planatus, and Quinqueloculina lamarckiana; Group III is dominated by Globocassidulina rossensis and Trifarina spp.; Group I consists of Globocassidulina crassa, Bolivina lowmani, Gavelinopsis versiformis, Alabaminella weddellensis, and Epistominella exigua. The main species in Group II (CAND, 150, 1000 to 1300 m) are Trifarina angulosa, Globocassidulina subglobosa, and Discorbis vilardeboanus. Group IV (middle – lower CANWN, 1000 to 1300 m), consists mainly of agglutinated species Glomospira charoides, Rhabdammina abyssorum, and Psammosphaera fusca. Further, our data suggest that the quantity (and quality) of food supply, hydrodynamic conditions and sediment properties are the main drivers controlling the bathymetric distribution of benthic foraminiferal assemblages in both canyons. The middle – lower CANNW revealed unstable trophic conditions, related to terrigenous sediment input due to turbidity currents. In CAND, the foraminiferal assemblages ecology indicated sufficient organic matter supply that favors species establishment and diversity, indicating a more productive and less unstable environment than in CANWN.

58 GEOSCIENCES↗
DOE OSTI2019

Compositionally Graded High Entropy Alloy with a Strong front and ductile base

Material components with variable properties can be ideal for many advanced applications due to their seamless nature of microstructural transition, cost reduction and high resistance of failure. A compositionally graded AlXCoCrFeNi (x=0.3-0.7) high entropy alloy composite build was additively manufactured using laser engineered net shaping (LENSTM). In this high throughput production process, the elemental composition of Al-Co-Cr-Fe-Ni powders in the hoppers were varied and the feed rates were shifted to create a laminate of Al0.3CoCrFeNi and Al0.7CoCrFeNi layers, with a 500 µm wide transition zone of intermediary composition. The energy-dispersive X-ray spectroscopy along the build direction verified the elemental composition matching closely with the targeted compositions. X-ray diffraction revealed the Al0.3CoCrFeNi to be a single-phase fcc structure whereas Al0.7CoCrFeNi had dual phase fcc + B2/ bcc. Scanning electron microscopy was used to capture the microstructural features in the two layers as well as the transition zone. The massive shift in mechanical properties of hardness, dynamic strength and work hardening rates in this graded composite have been discussed. With this endeavor, the microstructural complexity of HEAs has been combined with the unique advantage of LENSTM to achieve an ingenious path to fabricate materials suited applications demanding variable strength and ductility/toughness.

Gwalani, Bharat↗
DOE OSTI2025

Resolving the Valence of Iron Oxides by Resonant Photoemission Spectroscopy

Precisely determining the oxidation states of metal cations within variable-valence transition metal oxides remains a significant challenge, yet it is crucial for understanding and predicting the properties of these technologically important materials. Iron oxides, in particular, exhibit a remarkable diversity of electronic structures due to the variable valence states of iron (Fe 2+ and Fe 3+ ). A quantitative analysis using conventional X-ray photoelectron spectroscopy (XPS) is challenging because of the strong overlap of the Fe 2p XPS peaks from different oxidation states. Here, in this study, we show how this problem can be resolved using Resonant Photoemission Spectroscopy (ResPES), which unambiguously distinguishes Fe oxidation states and spectroscopically estimates the composition ratio of Fe cation valence states in the complex Fe oxides. We demonstrate this in the model case of a FeO 2 monolayer film on Pt(111), showing that the FeO 2 film consists of an equal mixture of Fe 2+ and Fe 3+ cations, yielding an average valence of +2.5, contrary to the +3 valence proposed based on density functional theory (DFT).

Chen, Hao [Lawrence Berkeley National Laboratory (↗
DOE OSTI2018

Tuning the structure of the Josephson vortex lattice in Bi 2 Sr 2 CaCu 2 O 8+δ single crystals with pancake vortices

In extremely anisotropic cuprate superconductors a lattice of stacks of pancake vortices nucleates when a magnetic field is applied perpendicular to the copper oxide layers, while an orthogonal lattice of highly elliptical Josephson vortices forms when the applied field is parallel to the layers. Under tilted magnetic fields these sublattices can interact in complex ways to form systems of vortex chains and composite vortex lattices. Here we have used high-resolution scanning Hall microscopy to map the rich tilted-field vortex phase diagram in an underdoped Bi 2 Sr 2 CaCu 2 O 8+δ single crystal. We find that the Josephson vortex lattice spacing has an unexpected non-monotonic dependence on the pancake vortex density reflecting the delicate balance between attractive and repulsive vortex interactions, and actually undergoes a field-driven structural transformation at high out-of-plane fields. We also identify particularly stable composite structures composed of vortex chains separated by an integer number of rows of interstitial pancake vortex stacks and are able to establish the precise evolution of vortex chain phases as the out-of-plane field is increased at small in-plane fields. Lastly, our results are in good semi-quantitative agreement with theoretical models and could enable the development of vortex ratchets and lenses based on the interactions between Josephson and pancake vortices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intercalation–exfoliation processes during ionic exchange reactions from sodium lepidocrocite-type titanate toward a proton-based trititanate structure

Topochemical reactions involving ionic exchange have been used to assess a large number of metastable compositions, particularly in layered metal oxides. This method encompasses complex reactions that are poorly explored, yet are of prime importance to understand and control the materials’ properties. In this work, we embark on investigating the reactions involved during the ionic exchange between a layered Na-titanate (lepidocrocite-type structure) and an acidic solution (HCl), leading to a protonic (H 3 O + ) titanate (trititanate structure). The reactions involve an ionic exchange provoking a structural change from the lepidocrocite-type to the trititanate structure as shown by real-space refinements of ex situ pair distribution function data. Mobile Na + ions are exchanged by hydronium ions inducing high proton mobility in the final structure. Moreover, the reaction was followed by ex situ 23 Na and 1 H solid-state MAS NMR which allowed, among other things, confirming that the Na + ions are in the interlayer space and specifying their local environment. Strikingly, the ionic exchange reaction induces progressive exfoliation of the Na-titanate particles leading to 2–5 nm thin elongated crystallites. To further understand the different steps associated with the ionic exchange, the evolution of the electrolytic conductivity, using conductimetric titration, has been monitored upon HCl addition, enabling characterization of the intercalation(H + )/de-intercalation(Na + ) reactions and assessing kinetic parameters. Accordingly, it is hypothesized that the exfoliation of the particles is due to the accumulation of charges at the particle level in relation to the rapid intercalation of protons. This work provides novel insights into ionic exchange reactions involved in layered oxide compounds.

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

A Performance and Energy Study of GPU-Resident Preconditioners for Conjugate Gradient Solvers: In the Context of Existing and Novel Approaches

Optimizing a particular subprogram out of the set of Basic (sparse) Linear Algebra Subprograms (BLAS) for a given architecture is a common topic of research. In applications, however, these BLAS functions rarely appear in isolation; usually, many of them are used together, in various combinations and with varying inputs. As the need to solve a large, sparse linear system is ubiquitous throughout HPC applications, linear solvers constitute a realistic, sufficiently complex and well-defined representative use case for composite BLAS routines. To this end, based on a representative set of matrices drawn from a diverse set of fields, we present a framework to study, from the performance and energy perspective, the efficacy of GPU- resident parallel Conjugate Gradient (CG) linear solver with different preconditioner options, including Gauss-Seidel, Jacobi, and incomplete Cholesky. We also propose a novel GPU-based preconditioner, in which the triangular solves are approximated by an iterative process. The development of this preconditioner was motivated by solving large graph Laplacian linear systems, for which the existing preconditioners either perform slow on GPU-based platforms or are not applicable. We compare the performance of these preconditioners on different hardware accelerator architectures, i.e., AMD MI250X, MI100, Nvidia A100, V100, and Jetson. Our experiments reveal performance trade-offs and provide information on how to select the best strategy for the given linear system, dictated by its properties, and the platform of interest. We demonstrate the application of our novel preconditioner for solving CG and graph Laplacian systems. Overall, the framework can be utilized as a benchmark to guide informed decisions in choosing a specific preconditioner, i.e., whether it is better to rely on the performance of a triangular solver or on the performance of sparse matrix-vector product. Finally, by considering power consumption to solve the linear systems, we report the energy footprint for the solvers.

Preconditioned Conjugate Gradient, GPUs, iterative↗
DOE OSTI2026

As above, not so below: Ion fractionation in planetary analog ices

The geophysical evolution and astrobiological potential of ocean worlds are indelibly linked to the chemical compositions of their oceans and ice shells. In the absence of direct measurements, empirical estimates of subsurface ocean compositions have relied on the assumption that the ionic compositions of ice shell surfaces are representative of their underlying ocean compositions. Here, we present experimental results demonstrating that ion fractionation—the differential entrainment of ion species in forming ices—is likely a prevalent process on ocean worlds, suggesting that planetary ice shell compositions do not directly reflect their underlying ocean compositions. We measure in-ice depletions and amplifications of relative ion concentrations ranging between −40 and +77%, compared to the parent fluid composition. Although this may complicate the interpretation of spacecraft data, ion fractionation provides a mechanism for generating compositionally diverse ices that could help explain the geological complexity of planetary ice shells.

58 GEOSCIENCES↗
DOE OSTI2020

Understanding Biomass Burning Aerosol via Integrated Analyses of Aerosol Mass Spectrometry Data from DOE Campaigns and ACRF Long Term Measurements

Biomass burning (BB) is one of the largest sources of aerosol particles in the atmosphere and a significant source of trace gases important to atmospheric chemistry. Organic aerosols from biomass burning sources (BBOA) are an important but poorly characterized component of the earth’s climate system. BBOA composition and life cycle processes are associated with enormous complexities and contribute significantly to model uncertainties. Hence it is important to improve the ability to simulate the concentration and properties (chemical, optical, and hygroscopic) of BBOA and the atmospheric aging processes that affect these properties. Here, we propose to analyze ambient data collected from the DOE Biomass Burning Observation Project (BBOP) field campaign and from a long term measurement site of the Atmospheric Radiation Measurement (ARM) program – the Southern Great Plains (SGP), where transported BB plumes and elevated BBOA episodes were frequently observed. This project is aimed at 1) gaining detailed, quantitative understanding of the chemical and physical properties of BBOA and their chemical changes during atmospheric aging via advanced analysis of aerosol measurement data acquired at the summit of Mt. Bachelor (MBO) during the BBOP campaign and through integration with concurrent measurements of trace gases, particle properties, and meteorological conditions performed at MBO and from the G-1 aircraft; 2) gaining better understanding of BBOA properties and its roles in radiative forcing via analysis of routine data from the ARM long-term measurement sites; and 3) integrating the results from 1) and 2) into a global database of aerosol mass spectrometry and collaborate with modelers on evaluating and improving numerical model performance as part of the ASR program.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Report of the Condition of a General Electric Transportation Systems Gearbox

Wind power plant operations and maintenance (O&M) costs remain an appreciable contributor to the overall cost of wind energy. Premature of wind turbine gearboxes failures are often a result of abrasive wear, micropitting, scuffing, white-etch cracks, and macropitting issues. Micropitting is a fatigue phenomenon that occurs in Hertzian contacts in both gears and rolling-element bearings that operate in mixed or micro elastohydrodynamic lubrication regimes. Micropitting is influenced by and manifests itself in many different ways depending on operating conditions such as load, speed and operating temperature, and on factors such as gear geometry and accuracy, tooth flank roughness, percentage of tooth sliding, and lubricant composition. Despite much research by many investigators, micropitting remains complex, unpredictable, and difficult to control and remains a problem in wind turbine gearboxes. The purpose of this report is to document and describe the micropitting damage observed in a wind turbine gearbox, thereby facilitating further analysis and examination in future reports.

17 WIND ENERGY↗
DOE OSTI2020

Additive Manufacturing of MITL's and Convolutes

Stockpile stewardship requires accurate and predictive models relying on the generation of extreme environments which is both incredibly difficult and profoundly necessary. Next generation pulsed power facilities (NGPPF), where these environments are created, may require a paradigm shift in equipment engineering/manufacture to fulfill this need. Therefore, this research aims to investigate the limitations, capabilities and efficacy of leveraging advancements in the field of additive manufacturing (AM) in order to produce novel power flow components for NGPPFs. This work focused on commercial 3D metal AM equipment producing several prototypes addressing prescient needs/shortcomings, and a technique wherein a lightweight polymer core is metalized. Ultimately, commercial 3D metal AM is considered a viable path forward but would require a sizeable investment and does not currently support the scale and complexity necessary for NGPPFs. Moreover, initial results from our composite technique are promising and is considered a realizable path forward given further investigation.

42 ENGINEERING↗
DOE OSTI2022

Chemotaxonomic patterns in intracellular metabolites of marine microbial plankton

Most biological diversity on Earth is contained within microbial communities. In the ocean, these communities dominate processes related to carbon fixation and nutrient recycling. Yet, specific factors that determine community composition and metabolic activity are difficult to resolve in complex microbial populations, complicating predictions of microbial processes in a changing ocean. Microbial metabolism generates small organic molecules that reflect both the biochemical and physiological diversity as well as the taxonomic specificity of these biological processes. These small molecules serve as the conduit for taxon-specific signaling and exchange. Here, we use liquid chromatography-mass spectrometry (LC-MS)-based metabolomics to taxonomically categorize 111 metabolites that include small molecules in central and secondary metabolism across 42 taxa representing numerically dominant and metabolically important lineages of microbial autotrophs and heterotrophs. Patterns in metabolite presence-absence broadly reflected taxonomic lineages. A subset of metabolites that includes osmolytes, sulfur-containing metabolites, sugars, and amino acid derivatives provided chemotaxonomic information among phytoplankton taxa. A variety of phytohormones and signaling molecules were predominantly found in the heterotrophic bacteria and archaea, expanding knowledge of metabolites implicated in modulating interactions between microbes. This chemotaxonomic inventory of marine microbial metabolites is a key step in deciphering metabolic networks that influence ocean biogeochemical cycles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Fabricated devices for performing bacterial-fungal interaction experiments across scales

Diverse and complex microbiomes are found in virtually every environment on Earth. Bacteria and fungi often co-dominate environmental microbiomes, and there is growing recognition that bacterial-fungal interactions (BFI) have significant impacts on the functioning of their associated microbiomes, environments, and hosts. Investigating BFI in vitro remains a challenge, particularly when attempting to examine interactions at multiple scales of system complexity. Fabricated devices can provide control over both biotic composition and abiotic factors within an experiment to enable the characterization of diverse BFI phenotypes such as modulation of growth rate, production of biomolecules, and alterations to physical movements. Engineered devices ranging from microfluidic chips to simulated rhizosphere systems have been and will continue to be invaluable to BFI research, and it is anticipated that such devices will continue to be developed for diverse applications in the field. This will allow researchers to address specific questions regarding the nature of BFI and how they impact larger microbiome and environmental processes such as biogeochemical cycles, plant productivity, and overall ecosystem resilience. Devices that are currently used for experimental investigations of bacteria, fungi, and BFI are discussed herein along with some of the associated challenges and several recommendations for future device design and applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Reexamining Fat: Exploring Diversity, Plasticity, Development, Functional Implication, and Therapeutic Options

Obesity has become so prevalent in many developed countries that it is increasingly perceived as a new norm, despite decades of interventions and drug development. Although research continues to explore novel strategies, no single approach to date has demonstrated sustained success in reducing its population-level dominance. This underscores the need to better evaluate and integrate the growing body of knowledge surrounding obesity’s multifaceted nature. Stamped under one ‘fat’ name, adipose tissue varies by color, location, morphology, composition, and function. This variability suggests a level of complexity that demands deeper investigation. Although the relevance and roles of different adipose types have been extensively discussed throughout the literature, their interdependence, synergy, and collective impact on the body remain to be fully expounded. This review aims to further consolidate and elucidate the available information on the different adipose tissue types and their association with obesity and metabolic health. We also discuss existing and emerging therapeutic strategies, highlighting their respective strengths and limitations.

BAT↗
DOE OSTI2020

Herbig–Haro Outflows in Circinus W

We report the discovery of new Herbig–Haro (HH) outflows in the Western Circinus molecular cloud. They were found using a color-composite imaging method that reveals faint Hα emission in complex environments. Follow-up observations in [S ii] confirmed their classification as HH objects. Nearly half of the newly discovered objects are part of the HH 76 outflow and are associated with a likely young stellar object (YSO) candidate. We also identify the source of a second outflow. Three newly discovered objects are part of a third outflow whose origin is unknown. Four more HH objects are also discovered, each of which has a location and morphology that does not suggest an origin. In total there must be at least five YSOs in the field currently producing outflows. The discovery of new HH objects and associated driving sources in this cloud complex provides more evidence for active star formation and a relatively young age in this seldom-studied region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Characterizing intracellular proteomes for microbes: An experimental approach using label-free protein quantitation

Genomic and transcriptomic studies generate a rich source of molecular information; however, neither a static genome nor the presence of a messenger RNA provides the most direct insight into the functional state of a microbial cell at any given time. Rather, it is the ensemble of proteins (i.e., proteome) that is the primary workhorse for most biological processes that are concurrent and coordinately active in a living cell. Currently, mass-spectrometry-based (MS) technologies provide unprecedented information into the composition of the proteome, shedding light on the numerous complex biological processes actively shaping observed phenotypes. Herein, we detail a protocol for the exploration of intracellular proteomes through the large-scale, unbiased identification of proteins and their relative abundances using liquid chromatography (LC) coupled to tandem mass spectrometry (MS/MS). In general, this protocol is applicable to both microbial and eukaryotic systems.

Abraham, Paul↗