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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Emergence of Local Magnetic Moment in Ternary TaWSe 2 Single Crystal via Atomic Clustering

Ternary transition metal dichalcogenides (TMDs) provide a versatile platform to explore novel electronic and magnetic ground states via compositional substitution and local structural modulations. Using a combination of scanning tunneling microscopy and spectroscopy (STM/S), magnetic property measurements, and density functional theory (DFT) calculations, the emergence of local magnetic moments driven by the clustering of Ta atoms in ternary TaWSe 2 single crystals is analyzed. STM topography reveals triangular clusters of Ta atoms embedded within W-rich regions of TaWSe 2 . These clusters exhibit a consistent shape and an orderly arrangement throughout the surfaces. DFT calculations show that these Ta clusters induce local strain, giving rise to localized magnetic moments. The magnetic behavior is further corroborated by temperature-dependent magnetization measurements, which exhibit a magnetic anomaly at ∼50 K. In conclusion, this study offers a pathway to engineer magnetism in TMD systems with potential applications in spintronic and quantum materials.

DFT↗
DOE OSTI2025

Optimization of an Impedance-Matched Test Fixture with the Modal Projection Error

Across many industries and engineering disciplines, components and systems are designed and deployed into their operational environment of intended use. It is the desire of the design agency to be able to predict whether their component or system will function in its shock and vibration environments or if it will fail due to mechanical stresses. One method to determine if the component will survive the shock and vibration environments is to expose the component to the operational environment in a laboratory. One difficulty in executing a representative laboratory test is that the component may not have the same boundary condition in the laboratory as in the operational configuration. This paper examines the use of parameterized optimization to design the test fixture in order to better match the operational configuration. Several frequency and modal-based objective functions are examined for the optimization. The study shows that the Modal Projection Error objective function performs the best of the functions studied. The efficacy of the Modal Projection Error is demonstrated with respect to dynamic test fixture design on several analytical and experimental exemplars.

dynamic↗
DOE OSTI2025

From PINNs to PIKANs: recent advances in physics-informed machine learning

Physics-Informed Neural Networks (PINNs) have emerged as a key tool in Scientific Machine Learning since their introduction in 2017, enabling the efficient solution of ordinary and partial differential equations using sparse measurements. Over the past few years, significant advancements have been made in the training and optimization of PINNs, covering aspects such as network architectures, adaptive refinement, domain decomposition, and the use of adaptive weights and activation functions. A notable recent development is the Physics-Informed Kolmogorov-Arnold Networks (PIKANS), which leverage a representation model originally proposed by Kolmogorov in 1957, offering a promising alternative to traditional PINNs. In this review, we provide a comprehensive overview of the latest advancements in PINNs, focusing on improvements in network design, feature expansion, optimization techniques, uncertainty quantification, and theoretical insights. We also survey key applications across a range of fields, including biomedicine, fluid and solid mechanics, geophysics, dynamical systems, heat transfer, chemical engineering, and beyond. Lastly, we review computational frameworks and software tools developed by both academia and industry to support PINN research and applications.

Kolmogorov-Arnold networks↗
DOE OSTI2024

A novel electro-hydraulic unit design based on a shaftless integration of an internal gear machine and a permanent magnet electric machine

In recent years, increasingly stringent emission regulations have spurred an electrification trend in off-highway vehicle technology. To address challenges such as the high cost of power electronics components, limited battery capacity, and the substantial modifications required for the vehicles, there is a pressing need to develop high-speed, cost-effective, compact, and efficient electro-hydraulic units capable of powering vehicle functions. In response to these demands, this paper introduces an innovative morphology for an electro-hydraulic unit and outlines the integration method for a crescent-type internal gear machine with a permanent magnet synchronous electric machine. The proposed morphology aims to minimize component count through a shaftless solution while incorporating a cooling system that utilizes the same working fluid as the hydraulic machine. The design approach utilizes a genetic algorithm optimization process to maximize overall energy efficiency and compactness. Insights gained from the optimization results shed light on the relationship between key design parameters and unit performance, enhancing the understanding of this electro-hydraulic unit. A prototype of the unit was manufactured and tested, demonstrating a volumetric efficiency ranging from 81 % to 97 % at a maximum rotational velocity of the pinion of 6000 rpm. Finally, these results validate both the morphology and the design approach, indicating the feasibility of designing compact electro-hydraulic units that leverage hydraulic machines with higher maximum rotational velocities than commercially available counterparts as a mean to enhance efficiency and compactness.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Design and permitting considerations of a floating hydrogen production and dispensing Barge for the Port of San Francisco

This paper reports on the design of a Floating Hydrogen Production and Dispensing Barge destined for the Port of San Francisco (SF). The H 2 Barge is designed to produce renewable H 2 at the rate of ∼530 kg/day, storing 512 kg of hydrogen at 517-bar, allowing fast refueling of hydrogen fuel cell vessels and land-side hydrogen delivery trailers for distribution into the nascent SF hydrogen ecosystem. The broader considerations that impacted H 2 Barge design are also described. An account is given of a new review process formulated by the United States Coast Guard (USCG) to review this first-of-its-kind maritime implementation of hydrogen technology. Furthermore, the immediate goals of the H 2 Barge Project are to 1) demonstrate the feasibility, viability and methods of hydrogen production, storage and fueling in a maritime context, 2) help shape (where needed) and navigate the required local, state and federal regulatory gauntlet and 3) catalyze a “green hydrogen ecosystem” (both marine and landside) with locally produced renewable hydrogen at the San Francisco waterfront.

08 HYDROGEN↗
DOE OSTI2025

Dynamics of disordered intermediates during the two-electron alkaline MnO 2 conversion reaction for grid-scale batteries

Battery technologies beyond Li-ion are likely needed for extensive integration of grid-scale storage. The rechargeable Zn-MnO 2 chemistry has the potential for high sustainability, high safety, and low cost, using Earth-abundant basis materials. In an alkaline electrolyte, the MnO 2 cathode can cycle reversibly if modified by including a Bi-containing additive, although the cycling mechanism remains mostly unknown. This work presents an account of the intermediate species involved in the electrochemical transformation from layered δ-MnO 2 to Mn(OH) 2 and back. During charge, a disordered intermediate with a structure resembling layered β-MnOOH exists stably for an extended period, corresponding to a regime known to have unexpected electrochemical activity of Bi. During discharge, β-MnOOH exists only briefly and is never the majority material, revealing that the cycling mechanism is asymmetric. In conclusion, these findings represent a significant advance in mechanistic knowledge and can enable engineering to develop the system for commercial use.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Catalytic Oxygen Reduction for Deep O 2 Removal from CO 2 Streams

Streams of CO 2 from various capture processes may contain several impurities of which O 2 is often overlooked as a problematic impurity. Because of its reactivity, the National Energy Technology Laboratory has recommended a stringent limit, less than 10 ppm, for the O 2 level in treated CO 2 products for safe transport, storage, and utilization. Here, in this study, a variety of catalytic oxygen reduction approaches using commercial automotive exhaust emission catalysts are evaluated for O 2 removal from CO 2 streams using different reducing agents, including H 2 , CO, CH 3 OH, and CH 4 . When the amount of reductant added into the feed is carefully controlled, H 2 , CO, or CH 3 OH can effectively remove O 2 from 1.5% to below 10 ppm with a single-reactor design (>99.93% removal efficiency), while simultaneously meeting the impurity limits for other species. With CH 4 as a reductant, it is challenging to simultaneously meet the the O 2 and CO specifications in a single-reactor design because CH 4 also reacts with CO 2 to produce high levels of CO in the stream (at several hundred ppm). A dual-reactor design is developed to enable the use of CH 4 , a readily available and low-cost reductant, for the purification of CO 2 streams to meet the specifications for O 2 and other impurities.

CO2 purification↗
DOE OSTI2024

Revealing the three-dimensional arrangement of polar topology in nanoparticles

In the early 2000s, low dimensional ferroelectric systems were predicted to have topologically nontrivial polar structures, such as vortices or skyrmions, depending on mechanical or electrical boundary conditions. A few variants of these structures have been experimentally observed in thin film model systems, where they are engineered by balancing electrostatic charge and elastic distortion energies. However, the measurement and classification of topological textures for general ferroelectric nanostructures have remained elusive, as it requires mapping the local polarization at the atomic scale in three dimensions. Here we unveil topological polar structures in ferroelectric BaTiO3 nanoparticles via atomic electron tomography, which enables us to reconstruct the full three-dimensional arrangement of cation atoms at an individual atom level. Our three-dimensional polarization maps reveal clear topological orderings, along with evidence of size-dependent topological transitions from a single vortex structure to multiple vortices, consistent with theoretical predictions. The discovery of the predicted topological polar ordering in nanoscale ferroelectrics, independent of epitaxial strain, widens the research perspective and offers potential for practical applications utilizing contact-free switchable toroidal moments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Dynamic cycling enhances battery lifetime

Laboratory aging campaigns benchmark and elucidate the complex degradation behavior of lithium-ion batteries, and are critical not only for developing new battery chemistries and cell designs but also for engineering reliable battery management systems. Critically, these laboratory experiments aim to quantify and capture realistic aging mechanisms. In this study, we systematically compare dynamic discharge profiles representative of electric vehicle driving to the well-accepted constant-current profiles. Surprisingly, we discovered that dynamic discharge enhances lifetime substantially compared to constant current discharge. Specifically, for the same average current and voltage window, varying the dynamic discharge profile leads to an increase of up to 38 % in equivalent full cycles at end-of-life. Explainable machine learning reveals the importance of low-frequency current pulses as well as time-induced aging under these realistic discharge conditions. Our work quantifies the importance of evaluating new battery chemistries and designs with realistic load profiles, and highlights the opportunities to revisit our understanding of aging mechanisms at the chemistry, materials, and cell levels.

25 ENERGY STORAGE↗
DOE OSTI2026

Aperture and roughness govern iron oxide passivation in olivine fractures during carbon mineralization

Efficient carbon dioxide mineralization in silicate-rich formations depends on reaction rates within fracture networks, yet the role of fracture microstructure remains poorly constrained. We investigated how fracture aperture and surface roughness influence mineralization by reacting synthetic forsteritic olivine fractures with controlled apertures (0.5–1.6 millimeters) and roughness (6–16 micrometers) with supercritical carbon dioxide at 13.7 megapascals and 185 degrees Celsius. Optical microscopy and Raman spectroscopy showed that rougher fracture surfaces promoted iron oxide precipitation, which passivated olivine surfaces, limiting magnesium availability for carbonate formation while removing iron as a reactant. These effects were more pronounced in smaller-aperture fractures. A geochemical model incorporating surface topography and passivation reproduced the observed trends, confirming that increased roughness can reduce reactivity despite greater surface area. Our results demonstrate that fracture microstructure strongly influences iron oxide passivation and carbon dioxide mineralization, with important implications for predicting long-term performance of engineered carbon dioxide storage systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Determining the complex second-order optical susceptibility in macroscale van der Waals heterobilayers

In this work, we report on the experimental characterization of the second-order susceptibility in MoSe 2 /WS 2 heterobilayers, including their hidden complex phases. To this end, we developed a heterodyne-detection scheme for second-harmonic generation and applied it to macroscale heterobilayer samples prepared using the gold-tape exfoliation method. The heterodyne scheme enabled us to distinguish the relative orientation of the crystal domains, and furthermore, it allowed us to characterize the complex phases of the susceptibility relative to a reference quartz sample. By comparing the results from the monolayer regions and the heterobilayer region over several hundred microns of the sample area, we determined that the contribution of interlayer effects to second-harmonic generation is within the experimental uncertainty arising from the sample inhomogeneity. The results here provide fundamental quantitative information necessary for the precise design of nanophotonic systems based on stacking engineering.

2D materials↗
DOE OSTI2025

Reflection and refraction of directrons at the interface

Reflection and refraction are ubiquitous phenomena with extensive applications, yet minimizing energy loss and information distortion during these processes remains a significant challenge. This study examines the behavior of structurally stable solitons, known as directrons, in nematic liquid crystals interacting with an interface where the director field orientation changes, despite identical physical properties, external potentials, and boundary anchoring in the two regions. During reflection and refraction, the directrons maintain nearly constant structure and velocity, ensuring energy conservation and information integrity. Microscopic analyses of the director field and macroscopic evaluations of effective potential are employed to elucidate the dependence of reflection and refraction probabilities on the directron’s incident angle and the orientation difference across the interface. The findings provide valuable insights into the dynamics of solitary waves in structured liquid crystal systems, offering significant implications for the development of tunable photonic devices, reconfigurable optical systems, and nanoscale material engineering.

Science & Technology - Other Topics↗
DOE OSTI2024

Application of functional genomics for domestication of novel non-model microbes

Abstract With the expansion of domesticated microbes producing biomaterials and chemicals to support a growing circular bioeconomy, the variety of waste and sustainable substrates that can support microbial growth and production will also continue to expand. The diversity of these microbes also requires a range of compatible genetic tools to engineer improved robustness and economic viability. As we still do not fully understand the function of many genes in even highly studied model microbes, engineering improved microbial performance requires introducing genome-scale genetic modifications followed by screening or selecting mutants that enhance growth under prohibitive conditions encountered during production. These approaches include adaptive laboratory evolution, random or directed mutagenesis, transposon-mediated gene disruption, or CRISPR interference (CRISPRi). Although any of these approaches may be applicable for identifying engineering targets, here we focus on using CRISPRi to reduce the time required to engineer more robust microbes for industrial applications. One-Sentence Summary The development of genome scale CRISPR-based libraries in new microbes enables discovery of genetic factors linked to desired traits for engineering more robust microbial systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Discovering methylated DNA motifs in bacterial nanopore sequencing data with MIJAMP

Abstract Bacterial DNA methylation is involved in diverse cellular functions, including modulation of gene expression, DNA repair, and restriction–modification systems for defense against viruses and other foreign DNA. Restriction systems hinder efforts to engineer organisms to produce fuels and chemicals from waste and renewable feedstocks by degrading DNA during transformation. Methylome analysis allows identification of motifs within a bacterial chromosome that may be targeted by native restriction enzymes. Further expression of the corresponding methyltransferases in Escherichia coli allows plasmid DNA to be protected from restriction in the target organism, thereby drastically enhancing transformation efficiency. Nanopore sequencing can detect methylated bases, but software is needed to transform modified base coordinates into methylated motifs. Here, we develop MIJAMP (MIJAMP Is Just A MethylBED Parser), a software package that was developed to discover methylated motifs from the output of ONT’s Modkit or other data in the methylBED format. MIJAMP employs a human-driven refinement strategy that empirically validates all motifs against genome-wide methylation data, thus eliminating incorrect motifs. MIJAMP also reports methylation data on specific, user-defined motifs. Using MIJAMP, we determined the methylated motifs both in a control strain (wild-type E. coli) and in Synecococcus sp. strain PCC7002, laying the foundation for improved transformation in this organism. MIJAMP is available at https://code.ornl.gov/alexander-public/mijamp/. One Sentence Summary: Here we describe software written to discover DNA methylation motifs from nanopore sequencing data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

The Artificial Intelligence Ontology: LLM-Assisted Construction of AI Concept Hierarchies

The Artificial Intelligence Ontology (AIO) is a systematization of artificial intelligence (AI) concepts, methodologies, and their interrelations. Developed via manual curation, with the additional assistance of large language models (LLMs), AIO aims to address the rapidly evolving landscape of AI by providing a comprehensive framework that encompasses both technical and ethical aspects of AI technologies. The primary audience for AIO includes AI researchers, developers, and educators seeking standardized terminology and concepts within the AI domain. We use the term “branches” for classes, and their subclasses, in our ontology that are subclasses of owl:Thing. AIO contains eight branches: Bias, Layer, Machine Learning Task, Mathematical Function, Model, Network, Preprocessing, and Training Strategy, each designed to support the modular composition of AI methods and facilitate a deeper understanding of deep learning architectures and ethical considerations in AI. AIO uses the Ontology Development Kit (ODK) for its creation and maintenance, with its content being more easily updated through AI-driven curation support. This approach not only ensures the ontology's relevance amidst the fast-paced advancements in AI but also significantly enhances its utility for researchers, developers, and educators by simplifying the integration of new AI concepts and methodologies. The ontology's utility is demonstrated through the annotation of AI methods data in a catalog of AI research publications and the integration into the BioPortal ontology resource, highlighting its potential for cross-disciplinary research. The AIO ontology is open source and is available on GitHub ( https://w3id.org/aio/ ) and BioPortal ( https://bioportal.bioontology.org/ontologies/AIO ).

Joachimiak, Marcin P. [Biosystems Data Science Dep↗
DOE OSTI2026

HelioScope Energy Performance Modeling Validation: Cooperative Research and Development Final Report, CRADA Number CRD-17-00685

HelioScope is a unique solar design and energy performance modeling tool that bridges the worlds of research and industry, bringing the most rigorous methods from the performance modeling community to thousands of solar developers of all backgrounds. However, many financial institutions and municipalities are hesitant to accept the energy production modeling results of HelioScope (including shading losses) in place of costly, time-intensive, and/or redundant methods due to lack of vetting from a respected institution like NREL. We expect that the proposed validation exercises will give municipalities and financial institutions the comfort needed to incorporate HelioScope into their operations, thereby significantly reducing the needs of existing and potential HelioScope users' to otherwise obtain information that HelioScope produces automatically. Folsom Labs was selected for a Small Business Voucher from the U.S. Department of Energy for the National Renewable Energy Laboratory to validate the performance of HelioScope’s simulation engine against measured PV system performance.

14 SOLAR ENERGY↗
DOE OSTI2024

High Efficiency Powertrain for Heavy Duty Trucks Using Silicon Carbide (SiC) Inverter

The objective of the High Efficiency Propulsion (HEP) project is to research, develop, and demonstrate life cycle cost-effective Class 8 battery electric vehicles utilizing an 800 V high efficiency and compact 250 kW continuous power SiC inverter designed to support the commercial operations of the high continuous loads and challenging shock/vibration environment of heavy-duty trucks with an electrified axle specifically designed for high performance and efficiency in battery-electric Class 8 trucks used in medium range (~250 miles) distribution, and compared to the baseline Peterbilt 579 electric truck fleet performance using an IGBT inverter. The project was split into 3 budget periods, with the first two being design and development focused, and the final one is an on-vehicle demonstration phase of the high efficiency SiC traction drive inverter with daily mileage accumulation.

33 ADVANCED PROPULSION SYSTEMS↗