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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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267 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

User-Centric Communication With Aerial Network for 6G: A Reinforcement Learning Approach

Meeting the diverse needs of user verticals requires innovative cellular architectures that can offer additional degrees of freedom to provide on-demand services. The terrestrial user-centric radio access network (UC-RAN) stands out as an excellent choice for this purpose. However, a drawback of UC-RAN is its tendency to prioritize high-priority verticals, often resulting in a subpar quality of experience for low-priority verticals. This issue is particularly exacerbated in hotspot areas. Here, to address this problem, we introduce an aerial network integrated with terrestrial UC-RAN to provide coverage to users which are not served by the terrestrial network. Furthermore, we analyze the impact of key configuration and optimization parameters (COPs), such as location, transmit power, altitude, and beamwidth of aerial base stations (ABSs) on system key performance indicators (KPIs), such as coverage, latency satisfaction, average spectral efficiency, and energy efficiency. We formulate a robust multiobjective function to maximize these KPIs without biasing toward any specific KPI(s). Finally, we propose a deep reinforcement learning optimization framework based on the state-of-the-art soft actor-critic algorithm to control ABS COPs and optimize system KPIs. Experimental evaluations demonstrate that the proposed optimization framework can converge to near-optimal solutions derived from the pseudo brute force in a few thousand epochs.

6G↗
DOE OSTI2024

First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li‐ion Batteries

Addressing sustainable energy storage remains crucial for transitioning to renewable sources. While Li‐ion batteries have made significant contributions, enhancing their capacity through alternative materials remains a key challenge. Micro‐sized silicon is a promising anode material due to its tenfold higher theoretical capacity compared to conventional graphite. However, its substantial volumetric expansion during cycling impedes practical application due to mechanical failure and rapid capacity fading. A novel approach is proposed to mitigate this issue by incorporating trace amounts of aluminum into the micro‐sized silicon electrode using ball milling. Density functional theory (DFT) is employed to establish a theoretical framework elucidating how grain boundary sliding, a key mechanism involved in preventing mechanical failure is facilitated by the presence of trace aluminum at grain boundaries. This, in turn, reduces stress accumulation within the material, reducing the likelihood of failure. To validate the theoretical predictions, capacity retention experiments are conducted on undoped and Al‐doped micro‐sized silicon samples. In conclusion, the results demonstrate significantly reduced capacity fading in the doped sample, corroborating the theoretical framework and showcasing the potential of aluminum doping for improved Li‐ion battery performance.

25 ENERGY STORAGE↗
DOE OSTI2026

The effect of dogbone sample size in the tensile testing of TATB-based plastic‑bonded explosive materials

Mechanical properties are of interest for many plastic‑bonded explosive (PBX) materials with tensile properties being of particular interest. Direct tensile measurements using dogbone-shaped samples are considered the gold standard, but they are fairly large, making testing more costly and less desirable from a safety perspective. We investigated whether the measured tensile strength depends on the dogbone specimen size, which to our knowledge, has not been reported in the literature for PBX materials. Understanding this should inform the feasibility of employing smaller samples and how sample size should be considered when comparing PBX dogbone values in the literature. The TATB-based PBX dogbone sample size was varied by (a) scaling all dimensions proportionally and (b) varying only the length of the samples. It was observed that the measured tensile peak stress (strength) was a function of the sample size, and was more dependent on the diameter (cross-sectional area) than the length of the samples. Since peak stress is calculated as peak force normalized to the diameter of the sample, one might not expect an explicit diameter dependence for the peak stress. Therefore, these results suggest there may be an additional strengthening effect as the sample diameter is increased.

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

Activation dynamics of a water-soluble human mu-opioid receptor

The mu-opioid receptor (MOR), a class A G protein-coupled receptor mediates opioid analgesia and remains a central target for pain therapeutics. While crystal structures of MOR exist, they provide limited insight into the receptor’s dynamic conformational landscape underlying function. Here, we engineered a thermostable water-soluble MOR variant (wsMOR) that retains native-like ligand-binding and activation dynamics. This variant enables high-yield production and detailed solution-phase structural studies that are challenging with membrane-embedded MOR, providing a valuable tool for studying receptor activation and aqueous-phase drug screening. Using a combined computational and experimental approach, we performed long-timescale all-atom molecular dynamics simulations together with neutron scattering and single-molecule FRET, revealing a structurally stable receptor with a diverse ensemble of conformations at different temporal resolutions. In the ligand-free state, wsMOR displayed high conformational flexibility, which decreased upon agonist binding, particularly in transmembrane helix 6, a hallmark of G protein-coupled receptor activation. Positive allosteric modulation and G protein binding further stabilized active-like states. These findings highlight wsMOR’s conformational plasticity across picosecond to millisecond timescales and provide a foundation for structure-guided development of next-generation opioid ligands with improved efficacy and safety.

E, Agyemang [University of Tennessee Knoxville]↗
DOE OSTI2026

A review of United States energy-only generator interconnection service policy and considerations for reform

Grid interconnection has emerged as a significant obstacle to the development of new electricity resources. There is growing interest in energy-only interconnection, which is an interconnection service option meant to allow the interconnection of new generators without ensuring their energy deliverability during all hours through the transmission system to customers. This approach potentially avoids upfront congestion-related transmission upgrades but could increase curtailment risk. Interest in energy-only interconnection is shaped by incomplete understanding of how interconnection policy functions in different jurisdictions, a knowledge gap that makes it difficult to determine how energy-only interconnection might be better used or re-designed. In this paper, we provide a regulatory review of energy-only interconnection in U.S. interconnection policy and practice, identifying jurisdictions in which rules are close to -or farther from-the theoretical concept of energy-only interconnection service. We find substantial jurisdictional differences in how energy-only interconnection is implemented, driven by differences in resource adequacy frameworks, real-time transmission operations, and state-level procurement practices. U.S. regulators have preferred local jurisdictional flexibility over federal prescription of interconnection study methods and procedures, which also contributes to differences among regions. Such findings raise fundamental questions about whether competition policies in electricity markets should extend beyond spot energy markets and into more prescriptive guidelines around interconnection rules and market entry. This paper sheds light on tensions that energy-only interconnection raises in allowing generators to access the transmission system on an as available basis and discusses how controlling thresholds for congestion-related network upgrades may be a barrier to electricity market entry.

Gorman, Will↗
DOE OSTI2026

Design Trade-Offs in Composite Fuel Cell Membranes: Effects of Reinforcement and Chemical Additives

Perfluorosulfonic acid (PFSA) membranes are critical components in proton exchange membrane fuel cells, where performance depends on balancing ionic conductivity, mechanical durability, and chemical stability. This study characterizes a composite membrane (NC700) featuring PFSA-impregnated expanded polytetrafluoroethylene (ePTFE) reinforcement and cerium-based radical scavengers, benchmarked against unreinforced NR211. Complementary techniques, including electron microscopy, X-ray scattering, infrared spectroscopy, thermogravimetric analysis, and dynamic mechanical analysis, identify the structural and compositional strategies employed in NC700. Water sorption isotherms reveal lower water uptake for NC700 across all conditions, attributed to reinforcement and cerium incorporation. Reinforcement reduces in-plane swelling from 11% to 2.1% at 90% RH, confirming strong swelling anisotropy, while maintaining mechanical properties at elevated temperatures. While the ionic conductivity of NC700 is approximately 10% lower than that of NR211, the reduced thickness yields a 40% decrease in calculated area-specific resistance, suggesting the composite architecture can favorably shift the conductivity-stability trade-off. The composite structure also reduces gas permeability, indicating potential for improved separator function alongside favorable transport properties. Systematic deconvolution of reinforcement and additive contributions shows that conductivity losses from cerium incorporation are largely offset by gains from the lower equivalent-weight polymer, providing quantitative relationships that may guide composite membrane design for fuel cells and other electrochemical applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Selective ion transport through hydrated micropores in polymer membranes

Abstract Ion-conducting polymer membranes are essential in many separation processes and electrochemical devices, including electrodialysis 1 , redox flow batteries 2 , fuel cells 3 and electrolysers 4,5 . Controlling ion transport and selectivity in these membranes largely hinges on the manipulation of pore size. Although membrane pore structures can be designed in the dry state 6 , they are redefined upon hydration owing to swelling in electrolyte solutions. Strategies to control pore hydration and a deeper understanding of pore structure evolution are vital for accurate pore size tuning. Here we report polymer membranes containing pendant groups of varying hydrophobicity, strategically positioned near charged groups to regulate their hydration capacity and pore swelling. Modulation of the hydrated micropore size (less than two nanometres) enables direct control over water and ion transport across broad length scales, as quantified by spectroscopic and computational methods. Ion selectivity improves in hydration-restrained pores created by more hydrophobic pendant groups. These highly interconnected ion transport channels, with tuned pore gate sizes, show higher ionic conductivity and orders-of-magnitude lower permeation rates of redox-active species compared with conventional membranes, enabling stable cycling of energy-dense aqueous organic redox flow batteries. This pore size tailoring approach provides a promising avenue to membranes with precisely controlled ionic and molecular transport functions.

Science & Technology - Other Topics↗
DOE OSTI2026

A strong and ductile Super Kovar alloy via fully coherent nanoprecipitates

Emerging high-precision technologies demand materials with exceptional dimensional stability and mechanical robustness, as even microscopic thermomechanical deformation can cause functional failure. However, a fundamental trilemma exists: High strength, ductility, and low thermal expansion are mutually exclusive, as strengthening-induced lattice distortions compromise the spin-lattice coupling, which is essential for low thermal expansion. Here, we overcome this trilemma by designing “Super Kovar,” an Fe-Ni-Co-Al-Ta alloy, featuring fully coherent nanoprecipitates. It unifies a 1.0-gigapascal ultimate tensile strength and ∼39% elongation with a Kovar-grade thermal expansion of 3.81 × 10−6 K−1 (100 to 410 K). The key is a dense dispersion of L12 nanoprecipitates that form an almost strain-free coherent interface with the ferromagnetic matrix. Beyond providing precipitation strengthening, these coherent interfaces suppress intrinsic phonons of nanoprecipitates via elastic coupling while avoiding magnetic domain pinning to preserve the Invar effect of the matrix. This reduces the thermal expansion of the precipitates by 56% and achieves a fourfold enhancement in the strength-ductility product, establishing a paradigm for dimensionally stable, ultrastrong alloys.

Yu, Chengyi [University of Science and Technology ↗
DOE OSTI2025

Charm and bottom hadrons in hot hadronic matter

Heavy quarks, and the hadrons containing them, are excellent probes of the QCD medium formed in high-energy heavy-ion collisions, as they provide essential information on the transport properties of the medium and how quarks color-neutralize into hadrons. Large theoretical and phenomenological efforts have been dedicated thus far to assess the diffusion of charm and bottom quarks in the quark–gluon plasma and their subsequent hadronization into heavy-flavor (HF) hadrons. However, the fireball formed in heavy-ion collisions also features an extended hadronic phase, and therefore any quantitative analysis of experimental observables needs to account for the rescattering of charm and bottom hadrons. This is further reinforced by the presence of a QCD cross-over transition and the notion that the interaction strength is maximal in the vicinity of the pseudo-critical temperature. We review existing approaches for evaluating the interactions of open HF hadrons in a hadronic heat bath and the pertinent results for scattering amplitudes, spectral functions and transport coefficients. While most of the work to date has focused on D -mesons, we also discuss excited states as well as HF baryons and the bottom sector. Both the HF hadro-chemistry and bottom observables will play a key role in future experimental measurements. We also conduct a survey of transport calculations in heavy-ion collisions that have included effects of hadronic HF diffusion and assess its impact on various observables.

effective field theories↗
DOE OSTI2026

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fracture‐Resistant and Thermally Insulating Ultrahigh‐Temperature Carbide Foams

Dense ultrahigh‐temperature ceramics (UHTCs) carbides are recognized as potential materials for thermal protection systems (TPS) owing to properties beyond existing structural materials’ capabilities. Recent advances in UHTCs have enabled the development of multiscale porous microstructures. Herein, it is highlighted that the porosity in UHTCs are no longer treated as a defect but as a functional property specifically tailored for thermal insulation. It is a promising solution to design and fabricate bulk UHTC foams via a freeze‐drying (FD) approach followed by calibrated pressureless spark plasma sintering. Herein, monolithic TaC and HfC UHTC foams and their composite show the partial solid–solution formation of (Ta, Hf)C with porosity ≥50%. TaC–HfC foam (≈80–92 N) shows an intermediate load‐bearing capability compared to monolithic TaC (≈120–135 N) and HfC (≈28–35 N) foams, with no evident cracking on the sample surface. The thermal conductivity of partial solid‐solution TaC–HfC foam increases up to fivefold compared to parent UHTC foams. In the results, solid solutions’ efficacy and pores’ unidirectionality in providing thermal insulation to TaC–HfC while maintaining its high‐load bearing capability are illustrated. In conclusion, the developed technique establishes a new paradigm shift in UHTCs, expanding their potential for TPS in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Polymer grafted aramid nanofiber reinforces immiscible waste polypropylene/poly(ethylene terephthalate)

Polypropylene (PP) and poly(ethylene terephthalate) (PET) are plastics commonly used for packaging because of their excellent barrier and mechanical properties. The properties of these plastics are often diminished after mechanical recycling, inevitably causing down-cycling. Furthermore, this problem is exacerbated when different kinds of polymers mix. Aramid nanofibers have the potential to improve the mechanical properties of polymers due to their excellent mechanical properties but their poor dispersion in polymers is a challenge. Grafting polymers onto nanofibers can help address this challenge. In this work, different loading levels (1%, 2%, and 5%) of polymer grafted aramid nanofibers (ANFs) are blended with waste PP/PET (90/10), simulating a PP waste stream containing traces of PET contaminants. Scanning electronic microscopy, rheology, and differential scanning calorimetry results show the affinity of PP functionalized aramid nanofibers (PP_ANF) towards the PP matrix. At 1 wt% of the nanofiber, the size of the PET droplets in the PP matrix of the PP_ANF blend range from 0.2 to 2.0 μm while that of unmodified ANF and PET_ANF blends are in the range of 0.1–6.2 and 0.5–7.4 μm, respectively. In summary, polymer grafted ANFs have the tendency of improving properties of its like polymers due to similarity in the grafting polymer and the polymer matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗
DOE OSTI2023

Electron Microscopy Studies of Soft Nanomaterials

This review highlights recent efforts on applying electron microscopy (EM) to soft (including biological) nanomaterials. We will show how developments of both the hardware and software of EM have enabled new insights into the formation, assembly, and functioning (e.g., energy conversion and storage, phonon/photon modulation) of these materials by providing shape, size, phase, structural, and chemical information at the nanometer or higher spatial resolution. Specifically, we first discuss standard real-space two-dimensional imaging and analytical techniques which are offered conveniently by microscopes without special holders or advanced beam technology. The discussion is then extended to recent advancements, including visualizing three-dimensional morphology of soft nanomaterials using electron tomography and its variations, identifying local structure and strain by electron diffraction, and recording motions and transformation by in situ EM. On these advancements, we cover state-of-the-art technologies designed for overcoming the technical barriers for EM to characterize soft materials as well as representative application examples. Here, the even more recent integration of machine learning and its impacts on EM are also discussed in detail. With our perspectives of future opportunities offered at the end, we expect this review to inspire and stimulate more efforts in developing and utilizing EM-based characterization methods for soft nanomaterials at the atomic to nanometer length scales in academic research and industrial applications.

Imaging↗
DOE OSTI2026

Improved Protein Semi-Synthesis Enables Biophysical Studies of Thioamide Destabilization of β-Sheet Interactions

Abstract Thioamides are natural post-translational modifications of the peptide backbone and can be introduced synthetically to probe protein folding or functionalize peptides for translational applications. In this work, we demonstrate that thioamide-containing peptides with C-terminal thioesters can be efficiently generated using Knorr pyrazole activation and used in subsequent native chemical ligation reactions to generate thioamide-containing proteins. We compare this method to acyl azide activation and find that both routes provide similar yields. We also investigate ultrasound-mediated desulfurization of the ligation site cysteine for potential advantages over chemical radical initiators. Scaling up our syntheses allows us to study thioamide perturbations to the β-sheet region of the B1 domain of protein G (GB1) as well as β-strand interactions in amyloid fibrils of the Parkinson’s disease protein α-synuclein. In both contexts, we observe dramatic destabilization of the β-sheet networks, manifested in decreased GB1 thermal stability and altered folding and slowed aggregation of α-synuclein. These findings illustrate the impact that a single atom substitution can have on cooperative hydrogen-bonding networks and prompt future study of both systems.

Yanagawa, Evan S. K. [University of Pennsylvania ,↗
DOE OSTI2026

Catalytic disproportionation on carbon superstructures enables long-life, high-loading Li–S batteries

Electrocatalysis has been widely explored as an effective strategy to accelerate polysulfide (PS) conversion and suppress the shuttle effect in lithium–sulfur (Li–S) batteries. However, the underlying mechanisms remain elusive, and electrocatalytic reactions are inactive during cell resting. In this work, we reveal and quantitatively analyze a previously unrecognized sulfur reduction route (SRR) driven by catalytic disproportionation at the carbon cathode surface—fundamentally distinct from conventional electrocatalysis. Unlike conventional stepwise pathways, this SRR enables high-order polysulfides (Sₓ²⁻, x = 5–8) to directly convert into S₈ and Li₂S₂, bypassing low-order intermediates. This sulfur-reduction shortcut is systematically elucidated through high-performance liquid chromatography, revealing the intrinsic catalytic contribution of carbon frameworks and the dynamic evolution of PS species. We demonstrate that carbon superstructures (CSS-0.5), assembled from nanosheet subunits with abundant N/O functionalities and interconnected charge-migration channels, synergistically promote this catalytic process. Benefiting from these features, CSS-0.5 delivers superior electrochemical performance under practical conditions, enabling high sulfur loading (6.0 mg cm⁻²) pouch cells with 80.5% capacity retention over 210 cycles. This study provides the first quantitative evidence of electrocatalytic disproportionation in Li–S batteries, offering mechanistic insights and design principles for advanced sulfur cathodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Chromium versus Aluminum: Impact of Nickel Alloy Composition and Interfacial Kinetics on High-Temperature Passivating Oxide Formation

High-temperature corrosion resistance depends critically on the formation of a passivating surface oxide, which is highly sensitive to alloy composition and structure. Such details often elude experimental investigation, and simplified analytical models fail to provide a truly chemical view of passivating oxide evolution. Here, we explicitly compare the fundamental chemistry of Cr and Al as prototypical passivating elements in Ni alloys by directly simulating competing reaction and diffusion processes within the oxide film using kinetic Monte Carlo and density functional theory. We find that the origin and expression of passivating behavior during early-stage thermal oxidation are qualitatively different between the two alloy systems. Ni–Cr alloys feature a sudden onset of passivation associated with a sharp phase transition upon Cr enrichment that directly couples oxidation kinetics to phase transformation behavior. In contrast, Ni–Al alloys display more continuous oxide phase variation with Al enrichment, ultimately resulting in a lower composition threshold for passivation and a thinner passivating layer. In addition, we elucidate the nonobvious role of metal exchange within the alloy near the oxide boundary, which fundamentally alters film composition and passivating behavior. Furthermore, our results have key implications for engineering improved corrosion-resistant alloys, both in terms of compositional variation and processing.

Alloys↗