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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tunneling Barrier-Integrated Gold Nanofilms for Negative Strain Gauging with Near-Zero Energy Consumption

Wireless strain sensors with minimal power needs are essential for long-term monitoring in energy-limited environments. We present a soft tunneling barrier-integrated gold thin film for negative strain sensing with near-zero energy consumption. The device features a strain-induced transition from an insulating to a metallic state, increasing conductivity by 9 orders of magnitude under a controlled strain. It consists of Au-PDMS-Au nanofilm layers, where the Au structures are near the percolation threshold and the PDMS layer acts as a tunneling barrier. Under strain, thinning due to the Poisson effect lowers the barrier’s potential height, enabling electron tunneling and forming an electrical path. Further, with a standby power consumption of ~10 –5 mW over 10 6 times lower than conventional sensors (~12.5 mW), this device is ideal for real-time, long-term stationary structural monitoring in multiple locations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Harnessing the Second-Order Metal−Insulator Transition for Neuromorphic Computing

Vanadium oxides are widely studied phase change materials for brain-inspired computing architectures. Systems like VO 2 and V 2 O 3 exhibit first-order metal−insulator transitions (MITs) with hysteresis and percolative switching, increasing stochasticity and device variability. Here, we focus on the less explored Magnéli phase V 4 O 7 , which undergoes a continuous, non-hysteretic, second-order MIT. This surprisingly enables highly reproducible volatile resistive switching in spiking-neuron-type devices. We synthesize V 4 O 7 films, characterize their structural and transport properties, and demonstrate voltage and current-driven threshold switching with electrothermal feedback. In a Pearson–Anson oscillator, V 4 O 7 devices produce stable, tunable spiking across 20–200 kHz, with consistent operation among multiple devices. We introduce a numerical analog leaky-integrate-and-fire (aLIF) model that captures waveform shapes and their dependence on load resistance, temperature, and voltage. Furthermore, these findings suggest that second-order MIT materials like V 4 O 7 are promising for deterministic, scalable spiking neuron arrays for neuromorphic computing.

V4O7↗
DOE OSTI2026

Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations

Lithium fluoride (LiF) is a ubiquitous component of solid- and cathode–electrolyte interphases, yet its functional role remains unclear under the structural and chemical heterogeneity typical of cycling batteries. Here, we systematically quantify how structural disorder, off-stoichiometry, and strain govern Li-ion transport in LiF. Using a machine-learning potential to enable extensive molecular-dynamics sampling, we compare crystalline and amorphous LiF, Li 0.95 F, and LiF 0.95 , and evaluate the impact of small homogeneous deformations. Defect-free crystalline LiF is effectively ion-blocking at 300−500 K, whereas amorphization generates free-volume–assisted percolation pathways that facilitates Li-ion diffusion. At elevated temperatures, thermodynamically driven crystallization disrupts these pathways, leading to non-Arrhenius behavior. In crystalline phases, Li deficiency activates vacancy-mediated diffusion, while in amorphous LiF, transport is governed primarily by network connectivity. Strain is found to have only a marginal effect on Li mobility in both crystalline and amorphous structures.

Batteries↗
DOE OSTI2024

Stabilized Oxygen Vacancy Chemistry toward High-Performance Layered Oxide Cathodes for Sodium-Ion Batteries

Anionic redox has emerged as a transformative paradigm for high-energy layered transition-metal (TM) oxide cathodes, but it is usually accompanied by the formation of anionic redox-mediated oxygen vacancies (OVs) due to irreversible oxygen release. Additionally, external factor-induced OVs (defined as intrinsic OVs) also play a pivotal role in the physicochemical properties of layered TM oxides. However, an in-depth understanding of the interplay between intrinsic and anionic redox-mediated OVs and the corresponding regulation mechanism of the dynamic evolution of OVs is still missing. Herein, we disclose the strong interrelationship between these OVs and demonstrate that the presence of intrinsic OVs in the TMO2 layers could induce weak integrity of the TM-O frameworks and unlock additional diffusion paths to trigger the generation and migration of anionic redox-mediated OVs. Accordingly, an OV stabilization strategy is proposed by deliberately introducing high-valence Nb5+, which could serve as an important building block in anchoring the oxygen sublattice and preventing the formation of a percolating OV migration network, thereby suppressing the formation/diffusion of anionic redox-mediated OVs. Consequently, superb structural integrity and improved electrochemical performance with reversible anionic redox chemistry are achieved. This work advances our understanding of the role of OVs for developing high-performance energy storage systems utilizing anionic redox.

anionic redox↗
DOE OSTI2026

Coexistence of Synchronization and Stochasticity in Thermally Coupled Mott Oscillators

Synchronization is conventionally regarded as a mechanism for suppressing variability and enforcing order in coupled systems, from pendula and lasers to neurons and electronic oscillators. Here, we show that synchronization can also embed stochasticity at finer scales. We observe this phenomenon in thermally coupled VO 2 neuristors, where robust in-phase synchronization at the microsecond scale coexists with spike onset fluctuations at the nanosecond scale, with no fixed leader. The coexistence of order and disorder originates from stochastic domain-level physics of the insulator–metal and metal–insulator transitions, where local variations in transition temperature drive cycle-to-cycle randomness in nucleation, percolation, and relaxation. A stochastic domain model reproduces this effect by generating synchronized spike trains with random lead–lag jitter, and experimental interspike interval statistics confirm the persistence of fine-scale variability despite macroscopic phase locking. These findings establish that synchronization and stochasticity can coexist within the same physical platform, revealing hidden disorder within collective order. Furthermore, this insight reframes synchronization as not purely deterministic, but as a universal context where microscopic variability can persist, with implications for electronics, cryptography, and the fundamental physics of order–disorder coexistence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Shear Response of Ionizable Polymer Melts at the Crossover from Ionomers to Polyelectrolytes

Nonlinear shear response of polymers is affected by inherent barriers for diffusive motion, including entanglements and topology. In ionizable polymers, ionic clusters further constrain the intrinsic dynamics of the polymers, significantly enhancing their viscosity. Here, using fully atomistic molecular dynamics simulations, the nonlinear shear response of ionizable polymers is presented, across the transition from the ionomer regime where distinctive clusters dominate the structure to the polyelectrolyte regime where clusters percolate, in polystyrene randomly sulfonated with fractions of SO 3 − groups of f = 0.20 and 0.35, in pristine and tetrahydrofuran (THF) swollen polyelectrolyte melts. For f = 0.20, the ionic clusters first fracture into smaller clusters followed by splitting into individual ionic groups and eventually reform. At higher f, the clusters morph in shape but do not break under high shear. At very high shear rates, all of the chains stretch and recoil rapidly. As the shear rate is reduced, some chains stretch and recoil, while others remain largely unaffected by the shear. Macroscopically, for all systems, the shear viscosity displays initially an elastic response, followed by nonlinear shear stress overshoot and, eventually, a steady state. The evolution of viscosity with time and shear reflects that of the ionizable domains.

cluster chemistry↗
DOE OSTI2025

Local Cation-Ordered Superlattice Stabilizing Ni-Rich Single-Crystalline Cathodes

Ni-rich single-crystalline cathodes are pivotal for advancing lithium-ion battery technology due to their high energy density and mechanical stability. However, Ni-rich single-crystalline particles face intrinsic structural heterogeneity due to excessively high sintering temperature required to shape micron-sized morphologies─typically over 150 °C above the polycrystalline optimum, leading to rapid electrochemical decay and unsatisfied rate performance that hinder their practical application. Here, in this work, we propose a lithium-deficient presintering strategy to synthesize cation-ordered single-crystalline LiNi 0.83 Co 0.12 Mn 0.05 O 2 (S-NCM83), effectively minimizing lattice chemical heterogeneity and defect formation. The resulting cation-ordered percolation network enhances the structural stability of the bulk, reduces the energy barrier for Li + migration, and stabilizes Li + diffusion pathways. Consequently, S-NCM83 demonstrates significantly improved cycling stability across various operating temperatures and achieves exceptional rate performance, delivering 206 mAh g –1 at 0.1 C and 170 mAh g –1 at 5 C, without requiring surface coatings or doping. This work introduces a universal strategy to address the long-standing structural instability issues in single-crystalline cathodes, paving the way for simplified and scalable approaches to long-life and high-energy lithium-ion batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Predicting Flow in Fracture Networks With Quantum Algorithms

Uncertainty quantification plays a crucial role in the modeling of subsurface flow. For instance, uncertainties in the properties of geologic fracture networks significantly impact flow, requiring numerous simulations to accurately estimate quantities of interest. However, each simulation is computationally expensive because it requires solving a large linear system to capture features that involve both small and large fractures. An example is in percolation, where the interaction of many small fractures (which cumulatively can have a large surface area) with the rock matrix must be modeled precisely. Quantum computing is an emerging tool with the potential to address this issue. Quantum algorithms offer a significant speedup in solving linear systems, achieving efficiencies that are challenging to match with classical approaches. These classical approaches include direct solvers, such as LU decomposition, and iterative methods, notably preconditioned conjugate gradient, commonly used in subsurface modeling to solve large sparse systems. However, applying quantum algorithms to geologic fracture flow requires careful attention to algorithmic and problem-specific constraints to fully realize this quantum advantage. In this work we describe a quantum algorithm for generalized Monte Carlo applications with a quadratic speedup over the classical approaches which can be combined with the quantum speedup, currently under investigation, for solving quantum linear systems for subsurface flow. We show that for quantum algorithms the computational cost of estimating a quantity of interest for a statistical ensemble of networks is roughly the same as that of a single realization, essentially implying that one can get uncertainty quantification for free.

58 GEOSCIENCES↗
DOE OSTI2025

Conformally coated scaffold design using water-tolerant Pr 1.8 Ba 0.2 NiO 4.1 for protonic ceramic electrochemical cells with 5,000-h electrolysis stability

Protonic ceramic electrochemical cells (PCECs) have potential as long-duration energy storage systems. However, their operational stability is limited under industrially relevant conditions due to the intrinsic chemical instability of doped barium cerate-based electrolytes and oxygen electrodes against H 2 O, as well as the poor electrode–electrolyte interfacial contact. Here, in this study, we present a conformally coated scaffold (CCS) design to comprehensively address these issues. A porous proton-conducting scaffold is constructed and conformally coated with Pr 1.8 Ba 0.2 NiO 4.1 electrocatalyst, which has high chemical stability against H 2 O, triple conductivity and hydration capability, and protects vulnerable electrolytes from H 2 O. The CCS structure consolidates the electrode–electrolyte interfacial bonding to enable fast proton transfer in the percolated network. This design enables PCECs to reach electrolysis stability for 5,000 h at −1.5 A cm−2 and 600 °C in 40% H 2 O. This work provides a general strategy to stabilize PCECs and offers guidance for designing resilient and stable solid-state energy storage systems.

Protonic ceramic electrochemical cell↗
DOE OSTI2026

Optical control of orbital magnetism in magic-angle twisted bilayer graphene

Flat bands in twisted graphene structures host various strongly correlated and topological phenomena. Optically probing and controlling them can reveal important information such as symmetry and dynamics, but this has been challenging due to the small energy gap compared with optical wavelengths. Here, in this study, we report on the near-infrared optical control of orbital magnetism and associated anomalous Hall effects in a magic-angle twisted bilayer graphene on a monolayer WSe 2 device. We demonstrate control over the hysteresis and amplitude of the anomalous Hall effect near integer moiré fillings using circularly polarized light. By modulating the light helicity, we observe periodic modulation of the transverse resistance in a wide range of fillings, indicating light-induced orbital magnetization through a large inverse Faraday effect. At the transition between metallic and anomalous Hall effect regimes, we also reveal large and random switching of the Hall resistivity, which we attribute to the light-tuned percolating cluster of magnetic domains. Our results demonstrate the potential of the optical manipulation of correlation and topology in moiré structures.

Persky, Eylon [Stanford Univ., CA (United States);↗
DOE OSTI2024

Biopolymer-supramolecular polymer hybrids for photocatalytic hydrogen production

Solar generation of H 2 is a promising strategy for dense energy storage. Supramolecular polymers composed of chromophore amphiphile monomers containing perylene monoimide (PMI) have been reported as crystalline light-harvesting assemblies for aqueous H 2 -evolving catalysts. Gelation of these supramolecular polymers with multivalent ions creates hydrogels with high diffusivity but insufficient mechanical stability and catalyst retention for reusability. We report here on using sodium alginate (SA) biopolymer to both induce supramolecular polymerization of PMI and co-immobilize them with catalysts in a robust hydrogel with high diffusivity that can also be 3D-printed. Faster mass transfer was achieved by controlling the material macrostructure by reducing gel diameter and microstructure by reducing biopolymer loading. Optimized gels produce H 2 at rates rivaling solution-based PMI and generate H 2 for up to 6 days. The PMI assemblies in the SA matrix create a percolation network capable of bulk-electron transfer under illumination. These PMI–SA materials were then 3D-printed on conductive substrates to create 3D hydrogel photoelectrodes with optimized porosity. The design of these versatile hybrid materials was bioinspired by the soft matter environment of natural photosynthetic systems and opens the opportunity to carry out light-to-fuel conversion within soft matter with arbitrary shapes and particular local environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling electrochemo-mechanical aspects of core–shell composite cathode for sulfide based all-solid-state batteries

All-solid-state lithium batteries (ASSLBs) are emerging as promising next-generation batteries for electric vehicles owing to their high energy densities and safety features. However, challenges such as inadequate material percolation and low cathode utilization often hinder their potential. This paper presents a core–shell approach to optimize the cathode active material (CAM) utilization. The resultant CAM composite showed high ionic conductivity, a highly dense microstructure with <10% porosity, and minimal stack pressure changes during electrochemical cycling. The maximum CAM utilization was achieved while effectively mitigating electrochemo-mechanical side reactions by applying a uniformly coated Li 6 PS 5 Cl solid electrolyte layer (≈500 nm) and a LiNbO 3 buffer layer (≈10 nm) onto LiNi 0.8 Mn 0.1 Co 0.1 O 2 particles (LPSCl@LNO@NMC). The engineered LPSCl@LNO@NMC composites, which incorporated a 5 wt% LPSCl coating on LNO@NMC powders, exhibited a dense microstructure that enhanced the mechanical stability at the cathode. Sulfide-based solid electrolyte (SSE)/SSE contact provided better ionic pathways within the composite and increased CAM utilization. Thus, an enhanced reversible capacity (197 mA h g -1 ) and exceptional high-rate cycling performance (86.3% capacity retention after 1000 cycles at 2C) were observed. These findings pave the way for the advancement and commercialization of high-performance ASSLBs.

25 ENERGY STORAGE↗
DOE OSTI2026

Superionic conduction in solid polymer electrolytes – decoupling ion transport from segmental relaxation

Solvent-free, solid polymer electrolytes (SPEs) are promising candidates for next-generation, electrochemical energy storage systems due to their potential to enhance safety and performance, enable flexible device architectures, and streamline manufacturing processes. Conventional SPEs suffer from limited ionic conductivity due to the strong coupling between ion transport and (generally slow) polymer segmental relaxation. The realization of superionic conduction in SPEs, in which ions move faster than the structural relaxation of the polymers, requires a shift in design principles to promote this type of decoupled ion motion. In this perspective, we discuss how polymer architecture, ion–ion correlations, and ion–polymer interactions can unlock superionic behavior. We highlight several key design features, such as crystallinity, bulky side groups, high molecular weight, and percolating ionic aggregation, with a focus on creating low-barrier transport pathways in various polymer systems. We also demonstrate opportunities to combine polymer chemistry and data science through high-throughput and automated screening approaches to reveal how phase behavior, ion dynamics, and ionic interactions govern transport, thereby potentially enabling data-driven discovery of superionic polymer electrolyte materials.

Yang, Mengying [Univ. of Delaware, Newark, DE (Uni↗
DOE OSTI2025

Charge regulation effects on colloidal mixture nanoparticles

Changes in pH within a system containing dissociable sites affect the protonation and deprotonation of these groups, thereby influencing their physical properties. In response, the system modifies their surface charge, affecting electrostatic interactions, aggregation, stability, and structural behavior. Although the pH can be tuned in experiments, it is difficult to model this phenomenon using simulations or theoretical approaches. Here, we perform hybrid Monte Carlo-molecular dynamics simulations to model charge regulation effects in an equimolar colloidal charged system. We compare charge regulation effects with those of a system in which the charges of colloidal nanoparticles are not dissociable. The comparison between the two cases modifies the phase diagram, and it changes the volume fraction where a percolation network of nanoparticles is found. Charge regulation is found to destroy network formation, as the charge in the nanoparticles is modified because of the cooperativity dependency of the degree of charge dissociation sites among the nanoparticles favoring cluster formation. Furthermore, our work suggests that the ionic and/or electronic conductivity in functionalized nanoparticles can be modified by changing pH values. It also guides the experimental design of oppositely charged nanoparticles as inks for 3D printing processes.

Classical statistical mechanics↗
DOE OSTI2024

Local strain inhomogeneities during electrical triggering of a metal–insulator transition revealed by X-ray microscopy

Electrical triggering of a metal–insulator transition (MIT) often results in the formation of characteristic spatial patterns such as a metallic filament percolating through an insulating matrix or an insulating barrier splitting a conducting matrix. When MIT triggering is driven by electrothermal effects, the temperature of the filament or barrier can be substantially higher than the rest of the material. Using X-ray microdiffraction and dark-field X-ray microscopy, we show that electrothermal MIT triggering leads to the development of an inhomogeneous strain profile across the switching device, even when the material does not undergo a pronounced, discontinuous structural transition coinciding with the MIT. Diffraction measurements further reveal evidence of unique features associated with MIT triggering including lattice distortions, tilting, and twinning, which indicate structural nonuniformity of both low- and high-resistance regions inside the switching device. Such lattice deformations do not occur under equilibrium, zero-voltage conditions, highlighting the qualitative difference between states achieved through increasing temperature and applying voltage in nonlinear electrothermal materials. Electrically induced strain, lattice distortions, and twinning could have important contributions in the MIT triggering process and drive the material into nonequilibrium states, providing an unconventional pathway to explore the phase space in strongly correlated electronic systems.

42 ENGINEERING↗
DOE OSTI2026

Investigating the impact of higher-order phase transitions in binary neutron-star mergers

In this paper we investigate quark deconfinement in neutrons stars and their mergers, focusing on the effects of higher orders for the phase transition between hadronic and quark matter. The different descriptions we use to describe matter microscopically contain varying particle degrees of freedom, including nucleons, hyperons, Delta baryons, and light and strange quarks. We use tabulated equations of state from the CompOSE database in which the quark deconfinement phase transition is described as being first order, and then smooth it out by introducing a percolation, replacing the single first-order phase transition with two transitions of second or third order. We then perform binary neutron-star merger simulations using these new equations of state, focusing on groups of binaries with the same single-star mass, radius, and tidal deformability, but different equations of state. Here, we go on to discuss differences in their evolution, and the ramifications for interpreting future gravitational wave observations and the potential to learn about dense matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measurements of ϒ states production in 𝑝 + 𝑝 collisions at $\sqrt{s}$ = 500 GeV with STAR: Cross sections, ratios, and multiplicity dependence

We report measurements of ϒ⁡(1⁢𝑆), ϒ⁡(2⁢𝑆) and ϒ⁡(3⁢𝑆) production in 𝑝 + 𝑝 collisions at $\sqrt{s}$ =500 GeV by the STAR experiment in year 2011, corresponding to an integrated luminosity ℒ int = 13 pb −1 . The results provide precise cross sections, transverse momentum (𝑝 T ) and rapidity (𝑦) spectra, as well as cross section ratios for 𝑝 T < 10 GeV/c and |𝑦| < 1. The dependence of the ϒ yield on charged particle multiplicity has also been measured, offering new insights into the mechanisms of quarkonium production. The data are compared to various theoretical models: the color evaporation model (CEM) accurately describes the ϒ⁡(1⁢𝑆) production, while the color glass condensate+nonrelativistic quantum chromodynamics (CGC+NRQCD) model overestimates the data, particularly at low 𝑝 T . Conversely, the color singlet model (CSM) underestimates the rapidity dependence. These discrepancies highlight the need for further development in understanding the production dynamics of heavy quarkonia in high-energy hadronic collisions. The trend in the multiplicity dependence is consistent with CGC/saturation and string percolation models or ϒ production happening in multiple parton interactions modeled by PYTHIA 8.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Dehydration-Driven Ion Aggregation and the Onset of Gelation in ZnCl2 Solution

A minimal model of ionic aggregation in concentrated ZnCl2 is developed, guided by molecular dynamics simulations with a machine-learned potential. It explicitly incorporates solvent-site depletion, correlated chloride binding, and allows for loops within Zn–Cl clusters. Dehydration drives two coordination-controlled structural changes: a crossover at Z=2 from predominantly isolated Zn-containing species to Cl-bridged clusters and the onset of gelation near Z≈3. The model reproduces the concentration-dependent trends observed in the molecular dynamics simulations with two fitted parameters, while the cluster-size distribution at the highest concentration is consistent with three-dimensional percolation scaling over the accessible range of cluster sizes.

25 ENERGY STORAGE↗