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DOE OSTI2024

Improved constraints on hematite refractive index for estimating climatic effects of dust aerosols

Abstract Uncertainty in desert dust composition poses a big challenge to understanding Earth’s climate across different epochs. Of particular concern is hematite, an iron-oxide mineral dominating the solar absorption by dust particles, for which current estimates of absorption capacity vary by over two orders of magnitude. Here, we show that laboratory measurements of dust composition, absorption, and scattering provide valuable constraints on the absorption potential of hematite, substantially narrowing its range of plausible values. The success of this constraint is supported by results from an atmospheric transport model compared with station-based measurements. Additionally, we identify substantial bias in simulating hematite abundance in dust aerosols with current soil mineralogy descriptions, underscoring the necessity for improved data sources. Encouragingly, the next-generation imaging spectroscopy remote sensing data hold promise for capturing the spatial variability of hematite. These insights have implications for enhancing dust modeling, thus contributing to efforts in climate change mitigation and adaptation.

Environmental Sciences & Ecology↗

DOE OSTI2026

Ultrafast Nanoimaging of Carrier Funneling in Composition-Graded Semiconductor Nanowires

Recent advances in bandgap engineering of low-dimensional semiconductors have enabled high-efficiency carrier transport in miniaturized electronic and optoelectronic devices. The physical properties and functionalities of these materials are governed by complex carrier dynamics coupled with multiple transport mechanisms in tailored band structures. Here, we report ultrafast nanoimaging of carrier funneling and recombination in composition-grade CdSxSe1-x nanowires using pump-probe near-field nanoscopy. Leveraging the high resolution of this technique in both space and time, we resolve nanoscale local carrier dynamics along composition-graded nanowires, revealing the local variation of composition-dependent carrier mobilities and lifetimes that significantly differ from their uniform composition counterparts. Furthermore, we demonstrate a length-dependent behavior wherein shorter nanowires exhibit enhanced funneling effects, accelerating carrier transport by up to 33%. Our findings provide direct visualization of nanoscale carrier transport while supporting an effective approach for investigating complex carrier interactions in inhomogeneous semiconductor nanostructures, with implications for optimizing next-generation optoelectronic devices.

Yang, Rundi↗

DOE OSTI2025

Entanglement Structure of Non-Gaussian States and How to Measure It

Rapidly growing capabilities of quantum simulators to probe quantum many-body phenomena require new methods to characterize increasingly complex states. Here, we present a protocol that constrains quantum states using experimentally measured correlation functions. This method enables measurement of a quantum state’s entanglement structure, opening a new route to study entanglement-related phenomena. Our approach extends Gaussian state parameterizations by systematically incorporating higher-order correlations. We show the protocol’s usefulness in conjunction with current and forthcoming experimental capabilities, focusing on weakly interacting fermions as a proof of concept. Here, the lowest nontrivial expansion quantitatively predicts early time thermalization dynamics, including signaling the onset of quantum chaos indicated by the entanglement Hamiltonian.

Fermi gases↗

DOE OSTI2026

Conformational Isomerization of Imide Anions Governs Solvation and Transport in Water-in-Salt Electrolytes

The behavior of highly concentrated electrolytes departs radically from the dilute-solution theory, yet the molecular origin of this transformation remains unresolved. Here, we identify the conformational isomerization of molecular ions as a decisive, previously unrecognized control parameter governing structure and transport in crowded aqueous electrolytes. Across a series of fluorosulfonimide anions, we show that increasing concentration drives a collective shift from extended transoid to compact cisoid conformers, revealed by small-angle X-ray scattering, vibrational spectroscopy, pulsed-field gradient NMR, and molecular dynamics simulations. This conformational transition triggers a collapse of the hydrogen-bonded water network and the emergence of densely packed ionic domains with confined water, producing a qualitative change in Li+ transport from solvent-mediated diffusion to network-confined hopping. Anion size and asymmetry systematically tune the onset of this transition, demonstrating that molecular geometry dictates mesoscale organization and dynamics in the ion-rich regime. Our results establish ion conformation, not merely composition or coordination, as a fundamental thermodynamic variable in concentrated solutions, providing a chemical framework that unifies solvation structure and transport in water-in-salt electrolytes and suggesting new principles for designing dense ionic media.

Nguyen, Huong TD↗

DOE OSTI2026

Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study

Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. Finally, a majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Atomic- and Molecular-Scale Interphase Engineering for High-Performance Solid-State Batteries

Solid-state batteries (SSBs) promise a decisive advance beyond conventional Li-ion systems, yet their development remains constrained by persistent solid–solid interfacial instabilities that degrade performance and durability. Interfaces between solid electrolytes and both cathodes and Li metal often exhibit poor wettability, limited physical contact, and high charge–transfer resistance, leading to chemical decomposition, mechanical failure, and impedance growth. Overcoming these limitations requires interphase engineering with atomic-scale precision—capabilities that conventional coating methods cannot reliably deliver. Atomic layer deposition (ALD) and molecular layer deposition (MLD) uniquely meet this need by enabling ultrathin, conformal, and composition-tunable films that stabilize reactive surfaces, suppress parasitic reactions, and regulate Li-metal morphology. Importantly, this Perspective highlights ALD/MLD systems that have already demonstrated effectiveness in liquid-electrolyte cells and discusses how these validated strategies can be deliberately translated to solid-state architectures. By grounding future directions in experimentally proven concepts rather than speculative hypotheses, we outline how atomic- and molecular-scale design principles can accelerate the development of robust, high-performance SSB technologies.

atomic and molecular layer deposition↗

DOE OSTI2025

Reflection and refraction of directrons at the interface

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

Science & Technology - Other Topics↗

DOE OSTI2026

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.

Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗

DOE OSTI2026

UCB-GLOBES: An open-access mass spectral database of identified and unidentified atmospheric organic compounds

Chemical characterization of atmospheric organic aerosols using gas chromatography with 70 eV electron ionization mass spectrometry (GC/EI-MS) has been used for decades in advancing molecular marker detection and identification, though primarily through suspect screening and/or targeted analyses. To advance non-targeted analyses of environmental samples, we have catalogued approximately 27 000 mass spectra (MS) of the trimethylsilyl derivatives of semi-volatile organic aerosol (OA) analytes in the open-access University of California Berkeley Goldstein Library of Organic Biogenic Environmental Spectra (UCB-GLOBES). Analytes were observed in ambient samples from the U.S. and the Central Amazon and/or laboratory simulations of secondary OA (SOA) formation. These samples are representative of OA under urban and biomass burning influences as well as SOA derived from biogenic precursors (e.g., isoprene, monoterpenes, sesquiterpenes) and biomass burning intermediates. MS are documented in UCB-GLOBES without regard to known chemical identity, annotated with extensive metadata such as sample source/experimental conditions, any structural information gained from MS analyses, and predicted chemical properties such as average carbon oxidation state and carbon number. UCB-GLOBES MS are compatible for importing into the NIST MS Search program, and we have also provided a Jupyter Notebook for MS visualization and comparisons. We demonstrate the utility of UCB-GLOBES through MS reanalyses of prior analytes observed in ambient data, finding a 20 % reduction in the number of analytes assigned to OA source categories reliant solely on time series correlation and an overall 11 % increase in new MS-based OA source categorization for the Southeast U.S. For 1513 analytes observed previously in the Central Amazon, we found 375 MS matches using UCB-GLOBES vs. 136 MS matches during prior analyses, representing a 14 % gain in newly confirmed or newly categorized OA species. While OA from laboratory oxidation experiments in UCB-GLOBES are highly diverse chemically, on average only 29 % of UCB-GLOBES MS have a mass spectral match to another MS entry in UCB-GLOBES and/or in databases of known compounds (i.e. NIST MS Database, Adams Essential Oil, MANE Flavor and Fragrance Company). This indicates that roughly 70 % of UCB-GLOBES MS are unique thus far, not observed more than once among the laboratory oxidation samples and ambient data in UCB-GLOBES MS. Further, only 18 % can be positively identified using these databases or known authentic standards. This points to a large gap between these laboratory simulations and ambient OA. Overall, the UCB-GLOBES database can be utilized for improving confidence in OA source categorization and/or identification, novel chemical marker discovery, tracking chemical diversity, de novo structure and properties prediction, and improving MS search and matching algorithms. This can ultimately inform future research priorities for the chemical characterization of atmospheric organic samples.

Mass spectrometry↗

DOE OSTI2026

Cr plasma-material-interaction in PISCES-RF: D thermal release, retention, and erosion

Pure chromium (Cr) targets were exposed to high-flux deuterium (D) plasmas in the Pisces-RF linear plasma device, and measurements of D retention, release, and erosion were subsequently performed. Post-exposure D retention was quantified using temperature-programmed desorption on Cr targets irradiated by 50 eV ions over a broad range of exposure temperatures (423–873 K) and ion fluences (3 × 10 24 – 3 × 10 26 m −2 ). The retained D inventory was observed to decrease rapidly with increased exposure temperature, from approximately ∼7 × 10 20 m −2 at ∼ 420 K, to then saturate near ∼ 10 20 m −2 for exposure temperatures above ∼550 K. Separately, at fixed exposure temperature (∼450 K), D retention was found to have only a weak dependence on increasing ion fluence. Lastly, the erosion of Cr in D plasma was investigated for ion impact energies in the range 40 ≤ E i ≤ 250 eV. Erosion was inferred using optical emission spectroscopy (OES) from the ratio of emission lines (Cr I (425.4 nm)/D I (656.1 nm)) measured close to the target. Conversion of the OES yield data to net erosion yield was made with singular ion energy target mass-loss measurements. These net erosion yield data were then further corrected to obtain gross erosion yield by accounting for a re-deposition factor, computed using a simple model. The gross erosion yield is found to be 2–4 times lower than predicted by SDTrimSP, consistent with that typically observed for light-ion sputtering under high-flux plasma conditions.

Chromium↗

DOE OSTI2026

Energy-Optimal Vehicle Longitudinal Motion Control via Pontryagin’s Minimum Principle and Ultra-Local Model

Longitudinal vehicle motion control is essential for enhancing performance and optimizing a vehicle’s energy usage. However, it remains a challenging task due to the nonlinear and uncertain nature of vehicle dynamics, along with varying driving conditions. This paper presents a novel ultra-local optimal control approach based on Pontryagin’s Minimum Principle (PMP) that circumvents the need for detailed system identification by employing an ultra-local model. The control objective is to minimize the total energy consumption under boundary conditions while ensuring smooth traction force generation. The proposed approach is evaluated using a high-fidelity vehicle model in three representative scenarios: (i) nominal driving, (ii) a change in tire road friction coefficient (TRFC) from 0.5 to 0.65 and road slope from 0% to 5% during the maneuver, with target velocity unchanged, and (iii) a change in target velocity from 20 m/s to 0 m/s during the maneuver, while maintaining nominal TRFC and slope conditions. The simulation results demonstrate that the proposed method delivers robust performance, effectively balancing consumption and tracking accuracy in all tested scenarios.

Waleed khan, Muhammad [The University of Texas at ↗

DOE OSTI2026

Progress Report on SFR Metallic Fuel Data Qualification

This report summarizes the progress of SFR metallic fuel qualification related activities, which are focused on providing quality assurance relevant information applicable to experiments irradiated during the Integral Fast Reactor (IFR) program. An overview of the metallic fuel performance data and the associated databases, including the EBR-II Fuels Irradiation & Physics Database (FIPD), Out-of-Pile Transient Database (OPTD), and TREAT Experimental Relational Database (TREXR) is included. The legacy data in the databases, including as-built, post-irradiation examination (PIE), operating parameters, and out-of-pile experiment post-test data are introduced. The SFR metallic fuel Quality Assurance Program Plan (QAPP) and its implementation to qualify these legacy data is described in detail. Important PIE data QA documents and the specifications of seven types of PIE measurements (contact profilometry, laser profilometry, neutron radiography, gamma scan, fission gas release fission gas chemistry, and metallography) are provided. Examples of the implementation of the QAPP to qualify each of those types of PIE data are provided.

Mo, Kun [Argonne National Laboratory (ANL), Argonn↗

DOE OSTI2024

Analytical Model for Atomic Relaxation in Twisted Moiré Materials

By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials. We obtain analytical results for the lattice displacements and corresponding pseudo gauge fields, as a function of twist angle. We benchmark our results for twisted bilayer graphene and twisted WSe 2 bilayers using large-scale molecular dynamics simulations. Our single-parameter theory is valid in graphene bilayers for twist angles 𝜃 ≳ 0.7°, and in twisted WSe 2 for 𝜃 ≳ 1.6°. Furthermore, we also investigate how relaxation alters the electronic structure in twisted bilayer graphene, providing a simple extension to the continuum model to account for lattice relaxation.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Toward the Limits of Nuclear Existence: First Science with FRIB

The opportunity to explore the properties of short-lived atomic nuclei—or rare isotopes—in laboratories has enabled discoveries across the sciences related to the nature of the nuclear force and the limits of nuclear existence, the origin of the elements in the Universe, the cosmic matter–antimatter asymmetry, and the application of rare isotopes for society and the nation. The newest-generation Facility for Rare Isotope Beams (FRIB) on the campus of Michigan State University commenced operations in May 2022 as a user facility for the US Department of Energy, Office of Science, Office of Nuclear Physics. FRIB provides fast, stopped, and reaccelerated beams of rare isotopes for measurements, serving a 1,800-member-strong community of scientists from around the world. Here, this article reviews some of the first results from FRIB, showcasing the breadth of the science discoveries that have already occurred while the facility is ramping up to full capability.

FRIB↗

DOE OSTI2026

Optimization of the FRIB beam dump: a hybrid genetic algorithm and reinforcement learning approach

The operational envelope of high-power-density systems, such as particle accelerators and advanced nuclear energy systems, is critically constrained by the need to manage extreme thermal loads. To address this, we present a novel hybrid optimization framework combining a genetic algorithm (GA) with a soft actor-critic (SAC) deep reinforcement learning agent. This framework was applied to a practical high-heat-flux problem: redesigning the beam dump at the Facility for Rare Isotope Beams (FRIB) for a power upgrade from 20 kW to 50 kW. The resulting design, validated by three-dimensional conjugate heat transfer simulations, suppresses hazardous hot spots and yields a markedly more uniform temperature distribution. This provides a robust operating margin, increasing the average power-handling capability by 72% relative to the current design, demonstrating the framework’s potential to solve complex thermal management challenges in both accelerator technology and advanced nuclear systems.

Accelerator↗

DOE OSTI2024

RG-CAT: Detection pipeline and catalogue of radio galaxies in the EMU pilot survey

Abstract We present source detection and catalogue construction pipelines to build the first catalogue of radio galaxies from the 270$\rm deg^2$pilot survey of the Evolutionary Map of the Universe (EMU-PS) conducted with the Australian Square Kilometre Array Pathfinder (ASKAP) telescope. The detection pipeline uses Gal-DINO computer vision networks (Gupta et al. 2024, PASA, 41, e001) to predict the categories of radio morphology and bounding boxes for radio sources, as well as their potential infrared host positions. The Gal-DINO network is trained and evaluated on approximately 5 000 visually inspected radio galaxies and their infrared hosts, encompassing both compact and extended radio morphologies. We find that the Intersection over Union (IoU) for the predicted and ground-truth bounding boxes is larger than 0.5 for 99% of the radio sources, and 98% of predicted host positions are within$3^{\prime \prime}$of the ground-truth infrared host in the evaluation set. The catalogue construction pipeline uses the predictions of the trained network on the radio and infrared image cutouts based on the catalogue of radio components identified using theSelavysource finder algorithm. Confidence scores of the predictions are then used to prioritiseSelavycomponents with higher scores and incorporate them first into the catalogue. This results in identifications for a total of 211 625 radio sources, with 201 211 classified as compact and unresolved. The remaining 10 414 are categorised as extended radio morphologies, including 582 FR-I, 5 602 FR-II, 1 494 FR-x (uncertain whether FR-I or FR-II), 2 375 R (single-peak resolved) radio galaxies, and 361 with peculiar and other rare morphologies. Each source in the catalogue includes a confidence score. We cross-match the radio sources in the catalogue with the infrared and optical catalogues, finding infrared cross-matches for 73% and photometric redshifts for 36% of the radio galaxies. The EMU-PS catalogue and the detection pipelines presented here will be used towards constructing catalogues for the main EMU survey covering the full southern sky.

Astronomy & Astrophysics↗

DOE OSTI2026

Toward Fully Soft and Multifunctional Shape Sensing via Optical Waveguide Arrays

For soft bodies, surface deformation and pressure provide proprioceptive and exteroceptive information, including body configuration, body compliance, and external forces. We develop a sheet sensor with a fully soft sensing surface that provides surface shape reconstruction using optical waveguide arrays. The waveguides are fabricated to achieve a tunable linear response to bi‐directional bending curvature, and the waveguide arrays are configured to differentiate between ambiguous shapes. We characterize the waveguide performance, relating curvature sensitivity to the core's surface roughness. Synergy of waveguide responses reduces the number of sensing elements required and achieves damage resilience. Using waveguide sensitivity to pressure, we also demonstrate feasibility for exteroception. We demonstrate the multifunctional sensing capability by wrapping the sheet around an upper arm, showcasing joint motion and external force sensing. Integrated into or applied onto surfaces of robotic or living systems, this design can be implemented in applications such as virtual reality, teleoperation, physical therapy, and soft robotics.

Yu, Qifan [Department of Mechanical Engineering Ma↗

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↗