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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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248 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Delineating the Impact of Transition‐Metal Crossover on Solid‐Electrolyte Interphase Formation with Ion Mass Spectrometry

Abstract Lithium‐metal batteries (LMB) employing cobalt‐free layered‐oxide cathodes are a sustainable path forward to achieving high energy densities, but these cathodes exhibit substantial transition‐metal dissolution during high‐voltage cycling. While transition‐metal crossover is recognized to disrupt solid‐electrolyte interphase (SEI) formation on graphite anodes, experimental evidence is necessary to demonstrate this for lithium‐metal anodes. In this work, advanced high‐resolution 3D chemical analysis is conducted with time‐of‐flight secondary‐ion mass spectrometry (TOF‐SIMS) to establish spatial correlations between the transition metals and electrolyte decomposition products found on cycled lithium‐metal anodes. Insights into the localization of various chemistries linked to crucial processes that define LMB performance, such as lithium deposition, SEI growth, and transition‐metal deposition are deduced from a precise elemental and spatial analysis of the SEI. Heterogenous transition‐metal deposition is found to perpetuate both heterogeneous SEI growth and lithium deposition on lithium‐metal anodes. These correlations are confirmed across various lithium‐metal anodes that are cycled with different cobalt‐free cathodes and electrolytes. An advanced electrolyte that is stable to higher voltages is shown to minimize transition‐metal crossover and its effects on lithium‐metal anodes. Overall, these results highlight the importance of maintaining uniform SEI coverage on lithium‐metal anodes, which is disrupted by transition‐metal crossover during operation at high voltages.

Chemistry↗
DOE OSTI2026

Development of in-situ polymerized intrinsically conductive resin and low-cost carbon pigments offering high conductivity for sensing, EMI shielding and lighting protection

Electrically conductive composites are emerging across diverse industries such as electronic, automotive, aerospace, advanced air mobility, biomedical, infrastructure, defense and security offering static charge dissipation, electromagnetic interference shielding, lighting protection, sensing, dicing, corrosion monitoring, etc. Conductivity enhanced composites provide several advantages compared to conventional metals including weight reduction, corrosion resistance, energy efficient processability, tunable properties and multifunctionality. Polymers are typically insulating in nature and require conducting filler for electron transport. However, dispersion and polymer-filler interphases are critical and often disrupt conducting pathways. Besides, conductive fillers such as graphene, carbon nanotube, MXene, silver nanowire, etc. are expensive, limiting their wide adoption in composite industry. On the other hand, a limited number of intrinsically conductive polymers are available among which polyaniline (PANI) has been widely studied due to its high conductivity, thermal and chemical stability. However, PANI is difficult to process and exhibits weak mechanical properties. In brief, there is a significant demand for electrically conductive polymer formulation with cost-effective conducting fillers that offer processability in scale to expand the market of conductivity enhanced materials.

Kumar, Vipin [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI1998

Fusion Safety Program Peer Review (August 31 and September 1, 1999) [Slides]

The Fusion Safety Program Peer Review conference, held on August 31 and September 1, 1999, focuses on advancing the understanding and management of radioactive and hazardous materials within deuterium-tritium (D-T) fusion machines. The conference aims to investigate the behavior of significant sources of radioactive materials, such as activation products, dust, tritium, and beryllium. Additionally, it seeks to comprehend how various energy sources in fusion facilities—such as magnets, plasma, decay heat, and chemical reactions—can mobilize these materials. A key objective of the conference is to develop integrated, state-of-the-art analytic tools to demonstrate the safety and environmental potential of fusion technology. Furthermore, the conference assesses and evaluates safety and environmental issues associated with emerging fusion concepts, including those in the ARIES, ALPS, APEX, and IFE projects. This comprehensive approach aims to ensure the safe and sustainable advancement of fusion energy.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A novel digital lifecycle for Material‐Process‐Microstructure‐Performance relationships of thermoplastic olefins foams manufactured via supercritical fluid assisted foam injection molding

Abstract This research significantly enhances the applicability of thermoplastic olefins (TPOs) in the automotive industry using supercritical N 2 as a physical foaming agent, effectively addressing the limitations of traditional chemical agents. It merges experimental results with simulations to establish detailed material‐process‐microstructure‐performance (MP2) relationships, targeting 5–20% weight reductions. This innovative approach labeled digital lifecycle (DLC) helps accurately predict tensile, flexural, and impact properties based on the foam microstructure, along with experimentally demonstrating improved paintability. The study combines process simulations with finite element models to develop a comprehensive digital model for accurately predicting mechanical properties. Our findings demonstrate a strong correlation between simulated and experimental data, with about a 5% error across various weight reduction targets, marking significant improvements over existing analytical models. This research highlights the efficacy of physical foaming agents in TPO enhancement and emphasizes the importance of integrating experimental and simulation methods to capture the underlying foaming mechanism to establish material‐process‐microstructure‐performance (MP2) relationships. Highlights Establishes a material‐process‐microstructure‐performance (MP2) for TPO foams Sustainably produces TPO foams using supercritical (ScF) N 2 with 20% lightweighting Shows enhanced paintability for TPO foam improved surface aesthetics Digital lifecycle (DLC) that predicts both foam microstructure and properties DLC maps process effects & microstructure onto FEA mesh for precise prediction

Engineering↗
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 OSTI2026

Equation of state for Hf, Ta, W, Re, Os, Ir, Pt, and Au to multi-terapascal pressures from density-functional theory

We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantifying concentration distributions in redox flow batteries with neutron radiography

Abstract The continued advancement of electrochemical technologies requires an increasingly detailed understanding of the microscopic processes that control their performance, inspiring the development of new multi-modal diagnostic techniques. Here, we introduce a neutron imaging approach to enable the quantification of spatial and temporal variations in species concentrations within an operating redox flow cell. Specifically, we leverage the high attenuation of redox-active organic materials (high hydrogen content) and supporting electrolytes (boron-containing) in solution and perform subtractive neutron imaging of active species and supporting electrolyte. To resolve the concentration profiles across the electrodes, we employ an in-plane imaging configuration and correlate the concentration profiles to cell performance with polarization experiments under different operating conditions. Finally, we use time-of-flight neutron imaging to deconvolute concentrations of active species and supporting electrolyte during operation. Using this approach, we evaluate the influence of cell polarity, voltage bias and flow rate on the concentration distribution within the flow cell and correlate these with the macroscopic performance, thus obtaining an unprecedented level of insight into reactive mass transport. Ultimately, this diagnostic technique can be applied to a range of (electro)chemical technologies and may accelerate the development of new materials and reactor designs.

Science & Technology - Other Topics↗
DOE OSTI2026

Synthesis and application of thermally responsive nanofiber coatings for overtemperature monitoring

This study presents a one-pot synthesis route to organometallic nanofibers based on copper thiolate, exhibiting distinctive chemical and physical characteristics. Electron microscopy analysis of morphology and composition revealed 2-10 μm-long, 50-90 nm-diameter hollow and non-hollow fibers composed of copper, sulfur, oxygen, hydrocarbon, and chlorine. Thermogravimetric analysis showed a pronounced mass loss within 120°C-135°C. To elucidate the thermal responsive pathways, the nanofibers were characterized before and after heating. X-ray photoelectron spectroscopy indicates that an initially mixed Cu(I)/Cu(II) oxidation states transition to predominantly Cu(I) upon heating. A layer of nanofiber was coated on battery pouch foil and evaluated as a candidate thermally sensitive coating. At elevated temperature (100-130°C), nanofiber coating released volatile organic compounds, sulfide and sulfur dioxide as detected using multiple gas sensors. This thermally responsive gas release/sensing approach provides a potential large-area temperature monitoring strategy, which is particularly relevant where direct temperature measurements of individual batteries is impractical. The results established proof of concept for nanofiber-coated battery pouch foil as overtemperature warning platform that can provide alerts when surface temperatures exceed a critical threshold. More broadly, the ability to form interconnected fiber networks positions copper thiolate nanofiber coatings as promising materials for advanced applications.

Ihala Gamaralalage, Chanaka [ORNL] (ORCID:00000002↗
DOE OSTI2026

Performance of Heterostructural TaC/AlGaN Schottky Diodes Based on First Principles Electronic Structure Properties

Advances in ultra-wide bandgap materials, such as high Al-content AlxGa1-xN (AlGaN), are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substrate for AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1-xN lattice-matched to rocksalt (111) TaC at x ~ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technological applications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination, (Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Peptoid-Based Nanosheets Exhibiting Broad Antiviral Activity Against Enveloped RNA Viruses

Enveloped RNA viruses, such as Influenza A (H1N1) and Sindbis virus, pose persistent global health threats due to their high mutation rates, efficient transmission, and frequent drug resistance. By mimicking host cell membrane receptors, multivalent virus inhibitors can block viral attachment, making them promising broad-spectrum antiviral agents. However, most of existing antivirals are often limited by strain specificity, short-lived efficacy, and toxicity. Here, we introduce a broad-spectrum antiviral platform based on highly tunable and biocompatible two-dimensional nanomembranes (2DNMs) self-assembled from amphiphilic peptoids, operating via a non-genomic, mutation-insensitive mechanism. By varying peptoid sequence, we design and synthesize over twenty different 2DNMs with various surface charge and high density of viral-attachment ligands (VALs). The self-assembled architecture of these stable 2DNMs provides cooperative noncovalent multivalent binding to virus particles that result in effective inhibition of viral infection. Screening of variants identified three leads that potently suppressed Influenza A (H1N1) and Sindbis virus infection across median tissue culture infectious dose (TCID50), plaque, RT–qPCR, and immunofluorescence assays, while maintaining >90% cell viability. These nanosheets significantly reduced infectious titers, viral RNA replication, and intracellular viral protein expression, indicating inhibition at early stages of viral entry and propagation. The sequence programmability, chemical robustness, and mutation-insensitive antiviral activity distinguish 2DNMs from traditional antivirals and positions them as a versatile materials platform for antiviral coatings, protective barriers, and prophylactic biomedical applications.

Influenza A virus↗
DOE OSTI2023

Challenges and Prospects of Sodium‐Ion and Potassium‐Ion Batteries for Mass Production

The exponential growth of the lithium‐ion (LIB) market is causing a significant disparity between the supply chain and demand for its resources. In this regard, sodium‐ion and potassium‐ion batteries are promising alternatives to LIBs due to their low cost. However, the larger sizes of Na + and K + ions create challenges that prevent them from achieving energy densities comparable to LIBs while maintaining an acceptable cycle life. Here, in this perspective, the aim is to evaluate the status of Na‐ion and K‐ion batteries and the challenges associated with them on both fundamental and commercial levels. The focus is on the structural instability arising from phase transitions during cycling, intricate chemical degradation processes, and potential avenues for enhancing their performance with a specific goal of improving their viability for grid‐scale energy storage. Materials production and abundance limitations for the chemistries of the state‐of‐the‐art materials and account for critical parameters from both the perspective of researchers and investors are analyzed. This analysis aims to provide insights into the strategic trade‐offs required to effectively implement the technology in real‐world applications, such as grid‐scale storage and other areas. Furthermore, the utilization of metals with low or no supply‐chain problems as an important aspect of these trade‐offs is considered.

25 ENERGY STORAGE↗
DOE OSTI2026

Temperature-Dependent Transport Characteristics of 2D MoS2 Channel FETs Grown Using Salt-Based Precursors

D Transition Metal Dichalcogenides (TMDs), particularly MoS2, are promising candidates for sub-10 nm Gate All Around (GAA) CMOS FETs. Salt-assisted Chemical Vapor Deposition (CVD) enable lateral MoS2 growth at atmospheric pressure and low temperatures. This work analyzes salt-based precursor-driven CVD-grown MoS2 FETs at various temperatures. MoS2 was grown using Ammonium Molybdate salt, sulfurized at 750∘C, and transferred onto p−Si3/SiO2 substrates. At room temperature, threshold voltage (VT) ranged from -35 V to -25 V, with a peak drain current of 1.2μA/μm. As temperature increased above 325K, VT shifted exponentially, and carrier mobility dropped significantly. At 400 K, the gate lost channel control, though gate leakage current remained low. These results are compared with non-salt-based MoS2 growth to assess salt precursor effects.Notice: This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (https://www.energy.gov/doe-public-access-plan).

Jones, Andrew [ORNL] (ORCID:0009000233849687)↗
DOE OSTI2025

A General Solution Route to Nanoporous Metal Oxide Films

Metal oxide semiconductors are of interest as efficient, stable, and low-cost photoanode materials for photoelectrochemical water splitting, but their characteristically poor charge transport properties remain a fundamental challenge to practical use. Nanoporous metal oxide films that feature open bicontinuous networks of nanocrystals and nanopores can overcome such inefficient charge transport to enable high-performance photoanodes. Here, this paper describes a general method to make high-quality nanoporous films of metal oxides by spin coating and calcining molecular inks that contain a porosity-generating block copolymer. Phase-pure nanoporous films of BiFeO 3 , FeWO 4 , WO 3 , Fe 2 O 3 , and TiO 2 serve to demonstrate the versatility of the approach. It is demonstrated that the crystallite size, film porosity, and film thickness can be independently tuned by adjusting the ink composition and film processing conditions. The method is extended to fabricate core–shell nanoporous films consisting of a nanoporous film coated in a thin shell of a second metal oxide, using WO 3 –BiVO 4 and BiFeO 3 –BiVO 4 as examples. Given its simplicity and flexibility, this solution-phase route should prove useful for making nanoporous films of many different materials for a variety of applications, including energy conversion and storage, catalysis, and chemical sensing.

coating materials↗
DOE OSTI2024

4D-STEM Mapping of Nanocrystal Reaction Dynamics and Heterogeneity in a Graphene Liquid Cell

Chemical reaction kinetics at the nanoscale are intertwined with heterogeneity in structure and composition. However, mapping such heterogeneity in a liquid environment is extremely challenging. Here, in this work, we integrate graphene liquid cell (GLC) transmission electron microscopy and four-dimensional scanning transmission electron microscopy to image the etching dynamics of gold nanorods in the reaction media. Critical to our experiment is the small liquid thickness in a GLC that allows the collection of high-quality electron diffraction patterns at low dose conditions. Machine learning-based data-mining of the diffraction patterns maps the three-dimensional nanocrystal orientation, groups spatial domains of various species in the GLC, and identifies newly generated nanocrystallites during reaction, offering a comprehensive understanding on the reaction mechanism inside a nanoenvironment. This work opens opportunities in probing the interplay of structural properties such as phase and strain with solution-phase reaction dynamics, which is important for applications in catalysis, energy storage, and self-assembly.

four-dimensional scanning transmission electron mi↗
DOE OSTI2023

Dynamic Oscillation and Motion of Oil‐in‐Water Emulsion Droplets

The interplay of interfacial tensions on droplets results in a range of self‐powered motions that mimic those of living systems and serve as a tunable model to understand their complex non‐equilibrium behavior. Spontaneous shape deformations and oscillations are crucial features observed in nature but difficult to incorporate in synthetic artificial systems. Here, we report sessile oil‐in‐water emulsions that exhibit rapid oscillating behavior. The oscillations depend on the nature and concentration of the surfactant, the chemical composition of the oil, and the wettability of the solid substrate. The rapid changes in the contact angle per oscillation are observed using side‐view optical microscopy. We propose that the changes in the interfacial tension of the oil droplets is due to the partitioning of the surfactant into the oil phase and the movement of self‐emulsified oil out of the parent droplets giving rise to the rhythmic variation in droplet contact‐line. The ability to control and understand droplet oscillation can help model similar oscillations in out‐of‐equilibrium systems in nature and reproduce biomimetic behavior in artificial systems for various applications, such as microfluidic lab‐on‐a‐chip and adaptive materials.

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

An enzyme-based approach for highly efficient self-replication of DNA origami dimers

Self-replication and exponential growth are essential to all living things, the driving force for Darwinian evolution, and potentially useful in nanotechnology for large-scale production of nanoscopic materials. An artificial (nonliving) self-replication system has been shown to exhibit exponential growth and selection using DNA monomer origami tiles templated on a dimer seed. That system purposefully avoided the use of enzymes to get a hint of how self-replication might have evolved in a prebiotic world by using CNV K and UV light to crosslink complementary DNA single strands. For further investigations into competition and extinction and for potential applications involving biocompatibility, we wanted to investigate enzymatic ligation to replace the chemical photo crosslinking step. Here, we present a system which uses thermotolerant T4 DNA ligase and no UV. This system has several additional advantages including a much faster cycling time, yielding 2,000,000 amplifications in 12 h. We also introduce competition to study the possibility of Darwinian-like evolution. Two pairs of DNA origami tiles compete for the same connection strands and show different growth rates under different connection strand concentrations. This system has the potential to combine with other enzymes, such as RNA polymerase to support feedback, allowing us to fine-tune replication dynamics and achieve sophisticated, life-like behaviors. The highly efficient self-replication and exponential growth of DNA origami dimers demonstrated in this work not only enhances our understanding of Darwinian evolution in nature but also opens the door to applications ranging from synthetic biology to smart materials.

Science & Technology - Other Topics↗
DOE OSTI2026

A Multicopper Oxidase from Paenibacillus Polyethylenelyticus JNU01 Oxidizes Polyethylene

Polyethylene (PE) is a widely used plastic that persists in the environment and resists breakdown via microbial degradation. In this work, we discovered a new bacterium, Paenibacillus polyethylenelyticus JNU01, that grows on a PE-like wax (PELW, 4 kDa) as its sole carbon source, causing chemical modifications to the substrate and releasing small-molecule products. Genomic and transcriptomic analyses identified a multicopper oxidase (PpMmcO) as a key enzyme candidate for this observed activity. PpMmcO promoted surface oxidation, increased hydrophilicity, and the release of small-molecule products such as ketones, alkanes, and alkenoic acids. Scanning electron microscopy confirmed surface damage on both PELW and post-use greenhouse PE films. Weight loss analysis showed mass losses of 5.2% for the PELW powder and 1.6% for the greenhouse PE film after treatment with wild-type PpMmcO. We propose a radical-mediated pathway catalyzed by PpMmcO. These findings identify a new bacterium and enzyme capable of promoting partial PE oxidation and provide insight into biological processes that may act on polyethylene.

36 MATERIALS SCIENCE↗
DOE OSTI2024

X-ray linear dichroic tomography of crystallographic and topological defects

Abstract The functionality of materials is determined by their composition 1–4 and microstructure, that is, the distribution and orientation of crystalline grains, grain boundaries and the defects within them 5,6 . Until now, characterization techniques that map the distribution of grains, their orientation and the presence of defects have been limited to surface investigations, to spatial resolutions of a few hundred nanometres or to systems of thickness around 100 nm, thus requiring destructive sample preparation for measurements and preventing the study of system-representative volumes or the investigation of materials under operational conditions 7–15 . Here we present X-ray linear dichroic orientation tomography (XL-DOT), a quantitative, non-invasive technique that allows for an intragranular and intergranular characterization of extended polycrystalline and non-crystalline 16 materials in three dimensions. We present the detailed characterization of a polycrystalline sample of vanadium pentoxide (V 2 O 5 ), a key catalyst in the production of sulfuric acid 17 . We determine the nanoscale composition, microstructure and crystal orientation throughout the polycrystalline sample with 73 nm spatial resolution. We identify and characterize grains, as well as twist, tilt and twin grain boundaries. We further observe the creation and annihilation of topological defects promoted by the presence of volume crystallographic defects. The non-destructive and spectroscopic nature of our method opens the door to operando combined chemical and microstructural investigations 11,18 of functional materials, including energy, mechanical and quantum materials.

Science & Technology - Other Topics↗