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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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983 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

An Overview of Electric Vehicle Load Modeling Strategies for Grid Integration Studies

The adoption of electric vehicles (EVs) has emerged as a solution to reduce greenhouse gas emissions in the transportation sector, which has motivated the implementation of public policies to promote their use in several countries. However, the high adoption of EVs poses challenges for the electricity sector, as it would imply an increase in energy demand and possible impacts on the power quality (PQ) of the power grid. Therefore, it is important to conduct EV integration studies in the power grid to determine the amount that can be incorporated without causing problems and identify the areas of the power sector that will require reinforcements. Accurate EV load patterns are required for this type of study that, through mathematical modeling, reflect both the dynamic behavior and the factors that influence the decision to recharge EVs. This article aims to present an overview of EVs, examine the different factors considered in the literature for modeling EV load patterns, and review modeling methods. EV load modeling methods are classified into deterministic, statistical, and machine learning. The article shows that each modeling method has its advantages, disadvantages, and data requirements, ranging from simple load modeling to more accurate models requiring large datasets.

Computer Science↗
DOE OSTI2026

Effect of Thermodynamic and Environmental Factors on Crystallization of DNA‐Origami Superlattices

The directed self‐assembly of nanoscale materials into ordered superlattices presents a powerful strategy for creating next‐generation materials with programmable mechanical, optical, and photonic properties. Deoxyribonucleic acid (DNA) origami has emerged as a versatile scaffold for encoding nanoscale geometry and guiding the crystallization of complex 3D architectures. However, a systematic understanding of the parameters that govern the efficiency and quality of superlattice formation remains limited. In this study, we utilize octahedral DNA nanoscale frames as a model system to investigate the relative influence of key factors, including buffer composition, ionic strength, frame concentration, and thermal annealing protocols, on the size, order, and reproducibility of the resulting superlattices. Our findings provide a quantitative framework to rationally optimize DNA‐based assembly pathways. Structural characterization via small‐angle x‐ray scattering (SAXS), scanning electron microscopy (SEM), and optical microscopy validates the quality and fidelity of the assembled lattices. Moreover, by templating these DNA frameworks into inorganic replicas, we establish general design principles that extend beyond biomolecular systems, providing a foundation for the synthesis of programmable materials in broader nanofabrication contexts.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Laser–plasma amplification of an ultrabroadband laser pulse to 0.3 TW

Producing on-target laser intensities much greater than 10 23 W cm −2 with current laser technologies is a roadblock to accessing new regimes of physics such as strong-field quantum electrodynamics. Laser–plasma amplifiers show promise to realize these intensities by augmenting the final amplifier and compressor in traditional chirped-pulse-amplification architectures with a plasma-based amplification and compression stage that operates at a much higher damage threshold. Here we demonstrate amplification of an ultrabroadband (>60 nm) pulse in a laser–plasma Raman amplifier. We directly amplified seed intensities up to 3.7 × 10 15 W cm −2 and measured efficiencies up to 8.7%. Single-shot SPIDER measurements show a factor-of-2 reduction in the amplified pulse duration with final powers up to 0.3 TW, a 10× improvement over previous results. Final pulse durations of 64 fs are measured. Energy transfers greater than 220 mJ from the picosecond pump into the seed result in a 30× energy amplification of a 7.6 mJ seed. These results set the stage for a compact plasma afterburner based on Raman amplification that could extend the scientific capability of existing petawatt-class laser facilities to enable experiments at the intensity frontier.

Shaw, J. L. [Univ. of Rochester, NY (United States↗
DOE OSTI2025

AL-CRADA-2025-01 Final Report: American-Made Wind Turbine Materials Recycling Prize Accelerate! Phase 2

This report summarizes the Phase 2 achievements of the Wind Turbine Materials Recycling Prize project led by Critical Materials Recycling (CMR) in partnership with Ames National Laboratory. The team demonstrated the technical feasibility and economic viability of recovering and reusing rare-earth Nd-Fe-B magnets from end-of-life (EOL) wind turbine generators. Through mechanical disassembly, demagnetization, and precision processing, magnets were harvested and characterized to assess structural, compositional, and magnetic properties. Results showed that recovered magnets performed on par with commercial-grade counterparts, enabling their integration into actuator and motor prototypes without redesign. System-level modeling and finite-element simulations validated operational performance, while Life Cycle Cost (LCC) analysis revealed up to 20% material cost savings and 2–3% reductions in overall motor system costs. Life Cycle Assessment (LCA) further confirmed substantial environmental benefits, including a ~94% reduction in global warming potential relative to virgin magnet production. The project’s success was enabled by a tightly integrated partnership between industry and national lab experts, illustrating a viable path for domestic magnet-to-magnet recycling. These findings support a scalable, circular solution for rare-earth material recovery, reducing dependence on imported critical minerals and advancing sustainable clean energy technologies.

Lograsso, Thomas [Ames Laboratory (AMES), Ames, IA↗
DOE OSTI2025

Interface Evolutionand Long-Term Performance of NegativeCarbon Fiber Structural Electrodes

Abstract Laminated structural batteries present a transformative solution to reducing weight constraints in electric vehicles. These structural batteries are based on a multifunctional material that incorporates an energy storage function within a carbon fiber-reinforced polymer. Despite the potential of this technology, the intricate morphology of fiber–matrix or electrode–electrolyte interfaces and the impact of long-term cycling at low current rates (C-rates) on these interfaces remain insufficiently understood. This study addresses these critical knowledge gaps by examining the influence of matrix composition on the long-term electrochemical performance of structural battery electrodes and exploring advanced techniques to investigate carbon fiber–matrix interfaces. Localized imaging and X-ray scattering techniques were used to characterize morphological changes at the electrode–electrolyte interfaces by analyzing negative structural electrodes. The findings revealed that the matrix composition influences long-term electrochemical behavior and fiber–matrix interface formation. While the intrinsic properties of carbon fibers largely remain unaffected by long-term cycling, cycling promotes debonding at fiber–matrix interfaces. Nonetheless, residual regions of adhesion persist, underscoring the potential for preserving multifunctionality even under prolonged cycling conditions. These insights advance the understanding of interface dynamics, which is critical for optimizing structural battery technologies.

Chemistry↗
DOE OSTI2026

Unveiling field-transverse spin anisotropy in the spin liquid candidate α-RuCl3 via spin Hall magnetoresistance

α-RuCl3 has emerged as a possible candidate for a quantum spin liquid (QSL) that promises exotic quasiparticles relevant for fault-tolerant quantum computation. Here, we report spin-sensitive transport measurements using a proximal spin Hall metal, platinum (Pt), to probe magnetic moments in the insulator α-RuCl3. We observe spin Hall magnetoresistance (SMR), where both the transverse and longitudinal resistivities exhibit angular oscillations between the in-plane magnetic field and the current, driven by the interplay between the spin Hall effect in Pt and local magnetic moments in α-RuCl3. These oscillations occur from 1.5 to 18 T, covering the zigzag antiferromagnetic, putative QSL, and supposedly partially field-polarized phases. The phase of the SMR oscillations suggests that the local moments, whether static or fluctuating, develop spin anisotropy with a quantization axis in-plane and largely transverse to the magnetic field across all fields from 1.5 to 18 T. Temperature dependence indicates that the spin anisotropy operates at an energy scale similar to that of the reported QSL signatures in α-RuCl3.

Idzuchi, Hiroshi [Tohoku University, Japan]↗
DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗
DOE OSTI2026

The impact of chemistry on anion migration in bixbyite-structured lanthanide oxides

This manuscript describes atomistic calculations of oxygen vacancy and interstitial migration in bixbyite structured lanthanide oxides. We examine two types of compounds, one in which only one type of lanthanide cation is present and a second class in which two lanthanides are present in a 3:1 ratio as dictated by the symmetry of the bixbyite crystal structure. Using temperature accelerated dynamics and the nudged elastic band method, we quantify the role of chemistry on the energy barriers for the most important pathways for both vacancy and interstitial migration. We then analyze the impact of these variations on the overall diffusivity of each defect, quantifying the contribution of each pathway using the theory of kinosons. We find that vacancy mobility can vary by as much as three orders of magnitude through changes in chemistry at 500 K. Changes in interstitial mobility are more modest but can still vary by an order of magnitude. This points to the ability to tune the mass transport characteristics of these compounds through appropriate choices in chemistry. We have also included supplementary information containing the atomic structures of the relevant pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2026

In-Situ Visualization of a Growing Brittle Crack in Aluminum Oxynitride Using Synchrotron X-Rays and the Double-Cleavage Drilled Compression Geometry

Brittle fracture is difficult to study in situ due to the speed of a growing crack and the often-catastrophic nature of failure in brittle materials. As a result, the influence of microstructural considerations, such as orientation, grain boundary locations, and strain field, on the crack path remains poorly understood. Presented in this study is a method addressing this knowledge gap, which utilizes the double-cleavage drilled compression geometry to achieve quasi-stable fracture in aluminum oxynitride (AlON). Synchrotron X-ray micro-computed tomography is used to characterize the crack shape and length, while high-energy diffraction microscopy provides information on the strains, orientations, and shapes of grains in the microstructure surrounding the crack tip. During testing, the crack grew in discrete and irregular jumps while the fracture toughness falls within reported ranges. The crack in AlON is found to have no greater tendency to crack intergranularly as compared to transgranularly, and grains which are cracked transgranularly do not display a trend in orientation or stress when compared to those around which the crack followed a grain boundary. The high resolution of the crack path and microstructural data provides a path forward for modeling and understanding 3D brittle fracture.

Gorske, Sara F.↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2026

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗
DOE OSTI2026

Treatment of Lagoon Dairy Manure Wastewater via Iron Electrocoagulation, Microfiltration, and Adsorption

Dairy manure wastewater generated by flushing barn cow waste contains nutrients, pathogens, and organic and inorganic contaminants. This study utilized a process consisting of iron electrocoagulation (Fe-EC), microfiltration (MF), and activated carbon (AC) adsorption to treat farm wastewater and explore the reclamation of clean water for irrigation and livestock consumption. Significant removal (>99.9%) of chemical oxygen demand (COD), total organic carbon (TOC), phosphorus (P), turbidity, and microorganisms, as well as ions including magnesium, calcium, sulfur, and silica was achieved by the combined EC-MF-AC process. Specifically, a charge loading of ∼37,500 C/L in a continuous-flow EC configuration, followed by MF, achieved more than 95% removal of TOC and COD. Characterization of produced flocs and foam via scanning-electron microscopy with energy-dispersal spectroscopy and Fourier transform infrared spectroscopy confirmed the removal of ions, including calcium, sulfur, and silica. A key finding was the electrocatalytic conversion of nitrogen species to ammonia gas through the intermediate reduction of nitrate/nitrite, which led to ∼60% total nitrogen (TN) removal. AC treatment further improved TN removal to ∼70%. The Fe-EC process also eradicated >99.9% of bacteria. Preliminary process cost assessment, based on recycled materials for EC electrodes, showed significant cost savings (∼2 times) compared to commercial electrodes.

Dutta, Swapnamoy [ORNL]↗
DOE OSTI2026

Comprehensive structural characterization of charged polymers involved in moisture-driven direct air capture

This study provides a comprehensive structural characterization of commercially available alkaline anion-exchange polymers (Fumasep FAA-3 and IRA 900) used in moisture-driven direct air capture (DAC) of carbon dioxide. Using X-ray diffraction, SAXS/WAXS, atomic force microscopy, FIB-SEM, and transmission electron microscopy, the authors identify nanoscale clustering, porosity, swelling behavior, and humidity-dependent structural changes that influence CO₂ adsorption and release. These findings establish structure–function relationships critical for designing more durable and energy-efficient DAC polymer materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space

Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.

Science & Technology - Other Topics↗
DOE OSTI2026

Solid neon as a noise-resilient host for electron qubits above 100 mK

Solid neon can be used as a solid host for single-electron qubits. At temperatures of around 10 mK, electron-on-solid-neon charge qubits exhibit long coherence times and high operation fidelities. However, a systematic characterization of the noise features of such systems is needed for the development of scalable quantum information architectures. Here, in this work, we show that solid neon can be used as a noise-resilient host for electron qubits above 100 mK. We examine the resilience of solid neon against charge and thermal noise when electron-on-solid-neon charge qubits are operated away from the charge-insensitive sweet spot and at elevated temperatures. We show that the extracted high-frequency charge noise density of electron-on-solid-neon qubits, projected as voltage fluctuations on nearby electrodes, is between 10 −4 μV 2 Hz −1 and 10 −6 μV 2 Hz −1 at 0.01 MHz to 1 MHz, which is comparable to common semiconductor hosts. We also show that the electron-on-solid-neon charge qubits operating at frequencies of around 5 GHz can maintain echo coherence times of over 1 μs at temperatures up to 400 mK.

42 ENGINEERING↗
DOE OSTI2026

Gold Quantum Rods: Modulation of Singlet and Triplet Exciton Populations by the Rod Length

Abstract Gold quantum rods (QRs) of Au60, Au78, Au96, and Au114 (protected by thiolate ligands) exhibit exclusive fluorescence, which is different from the shorter Au42 QR with dual emission (fluorescence + phosphorescence). Herein, we report the excitation wavelength-dependent near-infrared-II photoluminescence (PL) and exciton dynamics of this series of QRs. Interestingly, the fluorescence quantum yield (QY) of the QRs is much higher (2–10×) when the lowest singlet excited state (S1) is excited compared to the excitation of high-lying states (Sn). A metastable intermediate singlet state (denoted S′) is identified by transient absorption spectroscopy when Sn is excited, and this S′ state leads to fast “skybridge” intersystem crossing (ISC), which contributes primarily (>60%) to the total triplet population. With increasing aspect ratio (AR) of QRs (from 6.3 to 18.7), nonradiative processes accelerate, leading to fast decay of the S1 state (hence, less QY) and of the T1 state (barely phosphorescent). A detailed energy flow mechanism is determined for the QRs after photoexcitation, which offers a design principle for manipulation of exciton dynamics toward potential utilization of higher excited states in applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Evaluating Fracture Behavior of Bioinspired Alumina-YSZ Composites through Static and Dynamic Mechanical Testing

Ceramic materials are known for their high hardness and strength but are limited by low toughness and sudden failure. Inspired by the microstructure of dental enamel, which features undulating rods that promote crack deflection and energy absorption, architected specimens were designed and manufactured. A bespoke ball-on-ring (BoR) testing apparatus measured the static biaxial rupture strength of these bioinspired materials. Additionally, impact testing with spherical steel projectiles assessed their behavior under dynamic conditions. Monolithic alumina specimens were compared to architected alumina reinforced with yttria-stabilized zirconia (YSZ) rods produced via direct ink write 3D printing. BoR tests revealed that monolithic alumina had a Weibull modulus of 10.53 and a characteristic strength of 372.3 MPa, while the composite specimens showed a Weibull modulus of 5.46 and a characteristic strength of 213.3 MPa. Although the composite failed at lower stresses and projectile velocities, it exhibited notable crack deflection and fracture resistance, with cracks being effectively interrupted by the rod inclusions. The composite specimens also resulted in fewer and larger fragments upon impact. Finite element simulations confirmed the effectiveness of the rod structures in enhancing fracture resistance.

Bioinspired materials↗
DOE OSTI2025

High-voltage water-scarce hydrogel electrolytes enable mechanically safe stretchable Li-ion batteries

Soft Li-ion batteries, based on conventional organic electrolytes, face performance degradation challenges due to moisture penetration and safety concerns due to possible leakage of toxic fluorine compounds and flammable solvents under mechanical damage. We design a water-scarce hydrogel electrolyte with fluorine-free lithium salt to achieve wide electrochemical stability window (up to 3.11 volts) in ambient air without hermetic packaging while balancing high stretchability (1348%), ion conductivity (41 millisiemens per centimeter), and self-healing capabilities for mechanically and chemically safe stretchable Li-ion batteries. Molecular synergy between hydrophilicity and lithiophilicity of zwitterionic polymer backbone is revealed by molecular dynamics simulations. The battery exhibits capacity retention under harsh mechanical stresses—enduring stretching, twisting, folding, and multiple through-punctures by a needle—while self-healing from repeated through cuts by a razor blade. Stable ambient operation for 1 month over 500 charge-discharge cycles (average coulomb efficiency, 95%) is achieved. A prototype self-healing electronic system with embedded soft batteries demonstrates practical application as a durable embodied energy source.

Science & Technology - Other Topics↗