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DOE OSTI2024

RMCProfile7 : reverse Monte Carlo for multiphase systems

This work introduces a completely rewritten version of the programRMCProfile(version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature ofRMCProfile7is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.RMCProfile7is freely available for download at https://rmcprofile.ornl.gov/.

Chemistry↗
DOE OSTI2025

CO Adsorption on a Single‐Atom Catalyst Stably Embedded in Graphene

Abstract Confined single metal atoms in graphene‐based materials have proven to be excellent catalysts for several reactions and promising gas sensing systems. However, whether the chemical activity arises from the specific type of metal atom or is a direct consequence of the confinement itself remains unclear.

Chemistry↗
DOE OSTI2024

Unidirectional ray polaritons in twisted asymmetric stacks

Abstract The vast repository of van der Waals (vdW) materials supporting polaritons offers numerous possibilities to tailor electromagnetic waves at the nanoscale. The development of twistoptics—the modulation of the optical properties by twisting stacks of vdW materials—enables directional propagation of phonon polaritons (PhPs) along a single spatial direction, known as canalization. Here we demonstrate a complementary type of directional propagation of polaritons by reporting the visualization of unidirectional ray polaritons (URPs). They arise naturally in twisted hyperbolic stacks with very different thicknesses of their constituents, demonstrated for homostructures of$$\alpha$$ α -MoO 3 and heterostructures of$$\alpha$$ α -MoO 3 and$$\beta$$ β -Ga 2 O 3 . Importantly, their ray-like propagation, characterized by large momenta and constant phase, is tunable by both the twist angle and the illumination frequency. Apart from their fundamental importance, our findings introduce twisted asymmetric stacks as efficient platforms for nanoscale directional polariton propagation, opening the door for applications in nanoimaging, (bio)-sensing, or polaritonic thermal management.

Science & Technology - Other Topics↗
DOE OSTI2026

AT2025ulz and S250818k: Leveraging DESI Spectroscopy in the Hunt for a Kilonova Associated with a Subsolar-mass Gravitational-wave Candidate

On 2025 August 18, the LIGO–Virgo–KAGRA collaboration reported a subthreshold gravitational-wave candidate detection consistent with a subsolar-mass neutron star merger, denoted S250818k. An optical transient, AT2025ulz, was discovered within the localization region. AT2025ulz initially appeared to meet the expected behavior of kilonova emission, the telltale signature of a binary neutron star merger. The transient subsequently rebrightened after ∼5 days and was classified as a Type IIb supernova. In this work, we analyze the observations of its host galaxy obtained by the Dark Energy Spectroscopic Instrument (DESI). From the DESI spectrum, we obtain a secure redshift of z = 0.084840 ± 0.000006. If S250818k has an astrophysical origin, this places the transient within 2σ of the gravitational-wave distance and results in an integral overlap between the gravitational-wave alert and the transient location of log 10 $\mathcal{I} ≈ 3.9 - 4.2$. Our analysis of the host galaxy’s spectral energy distribution reveals a star-forming, dusty galaxy with stellar mass ∼10 10 M ⊙ , broadly consistent with the population of both short gamma-ray bursts and core-collapse supernova host galaxies. We also present our follow-up of DESI-selected candidate host galaxies using the Fraunhofer Telescope at the Wendelstein Observatory, and show the promise of DESI for associating or rejecting candidate electromagnetic counterparts to gravitational-wave alerts. These results emphasize the value of DESI’s extensive spectroscopic dataset in rapidly characterizing host galaxies, enabling spectroscopic host subtraction, and guiding targeted follow-up.

Hall, Xander J. [Carnegie Mellon University, Pitts↗
DOE OSTI2026

Amazonian fog harbors viable microbes

Fog formation over tropical forests remains poorly characterized, despite its potential role in bioaerosol dispersion and ecosystem processes. Here, we analyzed fog samples collected at the Amazon Tall Tower Observatory using flow cytometry and culture-based techniques to characterize viable microbial communities. Microbial cell concentrations varied over an order of magnitude across 13 fog events, reaching up to 8 × 104 cells per ml of fog water. Flow cytometry consistently detected metabolically active cells, while culturing and mass spectrometry-based identification yielded eight viable bacterial species and seven fungal taxa. The bacteria Serratia marcescens, Ralstonia pickettii and Sphingomonas paucimobilis exhibited seasonal variations in prevalence. The fungal species identified were primarily mesophilic saprophytes and endophytes, commonly associated with soil and plant surfaces. Our findings indicate that fog harbors viable microbes, including Serratia marcescens and Ralstonia pickettii, which may imply a relevance of fog for microbial dispersal, colonization and nutrient cycling in the Amazon rainforest.

Godoi, Ricardo H. (ORCID:0000000247744870)↗
DOE OSTI2026

Heat metrics and thresholds reshape population exposure and inequality signals

Extreme heat is intensifying worldwide, yet estimates of heat hazard and exposure inequality depend on both the heat metric and how extreme days are defined. Using summer 2022 across the Mediterranean, we quantify population heat exposure with four metrics—land surface temperature (LST), air temperature (Ta), heat index (HI), and wet-bulb globe temperature (WBGT)—under absolute (fixed-value) and relative (anomaly-based) thresholds. Under absolute thresholds, total heat exposure differs by more than two orders of magnitude across metrics (31.3 billion person-days for Ta vs 0.3 billion for HI). Geographic hotspots also diverge: WBGT concentrates in humid coastal North Africa (e.g. the Nile Delta), whereas Ta and LST are more widespread. Under relative thresholds, exposure totals converge and cross-metric hotspot agreement increases (e.g. Ta–WBGT top-tercile overlap increases from 10.7% to 29.0%), shifting hotspots toward densely populated southern Europe. Crucially, the exposure–deprivation relationship also reverses across threshold frameworks: absolute thresholds concentrate exposure in more deprived North Africa and the Middle East, whereas relative thresholds shift the burden toward less-deprived European cities. This sensitivity is decision-relevant: city rankings based on WBGT exposure duration are almost completely reordered when switching threshold frameworks. Threshold choice therefore systematically reshapes hotspot patterns and inequality signals. Reporting both absolute and relative exposures can reveal hidden hotspots and support more targeted heat-risk monitoring and intervention planning.

Mediterranean↗
DOE OSTI2026

Reaction Optimization for Enzymatic Deconstruction of Industrially Relevant Nylon Composites

Plastics such as polyamides (PAs) possess unique physicochemical properties that make them indispensable in modern society. However, their energy‐intensive production and challenging end‐of‐life management highlight the urgent need for efficient recycling or remanufacturing solutions. Enzymatic depolymerization offers a promising route toward circular recycling, yet remains constrained by limited enzyme characterization, lack of validation under industrially relevant conditions and substrates, and overall performance. Here, we optimized the reaction conditions for three recently discovered nylon‐degrading enzymes. One of them, Nyl12, achieved product titers with PA6 and PA66 that exceed previously reported values, without enzyme engineering or substrate pretreatment. We further demonstrated the scalability of the process and its application to complex PA‐based materials used in microelectronic components. Analysis of substrate features, including surface area and particle size, revealed key parameters governing enzymatic activity and provided a framework for future pretreatment and process optimization efforts. In combination, these efforts provide a new benchmark for enzymatic nylon recycling.

nylon↗
DOE OSTI2026

Probing and Tuning Spatiotemporal pH Evolution in Aqueous Zinc Ion Batteries

Aqueous zinc-ion batteries (AZIBs) offer a combination of safety and low cost, but they suffer from dynamic pH fluctuations that drive parasitic reactions and capacity fading. In this review, we report the current mechanistic understanding of the dynamic pH evolution across the electrolyte-electrode interface and its role in triggering interphase instability. We summarize advanced strategies to regulate pH, including electrolyte engineering, electrode surface modification, and interphase construction. We further discuss current methods for probing pH dynamics and outline potential future approaches for gaining deeper mechanistic and design insights.

Zheng, Xueli [SLAC]↗
DOE OSTI2026

Rapid Coal-Ash Characterization using Geophysical Methods & Machine Learning

Coal combustion products (CCP) are challenging to delineate in heterogeneous field settings. Conventional methods (test pits, coring, and laboratory analyses) are labor-intensive, slow, invasive, and provide sparse spatial coverage. This study evaluates whether rapid non-invasive geophysical screening methods—induced polarization (IP), magnetic susceptibility, and nuclear magnetic resonance (NMR) —combined with surface colorimetry (RGB_24), can discriminate CCP-soil mixtures and provide reliable estimates of CCP content. Laboratory measurements were collected on five CCP-soil mixtures (series) and modeled using (i) a linear baseline, (ii) a calibrated non-linear (power-mean) model, and (iii) a machine-learning (ML) Random Forest approach, with validation via leave-one-series-out and site-specific tests. Across the five series, individual signals—particularly IP and magnetic susceptibility—were strongly predictive of ash content but were consistently outperformed by combined models. The pooled calibrated non-linear and ML models captured the observed non-linearity and achieved high accuracy and precision, improving on linear fits. Colorimetry showed the weakest direct relationship with ash content for the tested samples but improved performance when included in multi-signal models. At pre-selected 3.5% decision threshold, calibrated and ML approaches yielded near-perfect classification (Matthews correlation coefficient ˜ 1), suggesting strong practical operability for field screening. Additionally, field-analog tests highlighted the role of endmembers—accuracy declined without access to end-member measurements but was largely recovered by collecting a minimal labeled pair for local recalibration. With end members, accuracy remained high. Globally trained models performed well on three operational unknowns; however, series-specific refits provided the most accurate predictions. Overall, these results highlight the potential of combining rapid geophysics and minimal local calibration for improved coal-ash delineation.

Peshtani, Klaudio↗
DOE OSTI2024

Crack‐Free Single‐Crystalline LiNiO 2 for High Energy Density All‐Solid‐State Batteries

Abstract Single‐crystalline layered oxide (LiNi 1‐ x ‐ y Mn x Co y O 2 ) cathodes have been found to exhibit exceptional electrochemical properties when coupled with various inorganic solid electrolytes (ISEs) in all‐solid‐state batteries (ASSBs). Their advantages stem from the robust morphological integrity with the absence of grain boundaries and the high electrochemical oxidative stability. Here, ASSBs featuring single‐crystalline LiNiO 2 (LNO) with the highest Ni content are reported, offering a high theoretical specific capacity of 275 mAh g ‐1 alongside a high average discharge voltage (3.7 V vs Li + /Li). Through a careful investigation, it is demonstrated that micron‐sized single‐crystalline LNO (µSC‐LNO) composite cathodes with a halide ISE exhibit a high initial discharge capacity of 205 mAh g ‐1 with an outstanding cycle performance over 200 cycles in room‐temperature ASSBs. The significance of engineering parameters is emphasized, such as particle size and specific density, in promoting a homogeneous and fast Li + transport within the composite cathodes. Furthermore, the formation of undesirable interphase between the halide ISE in the cathode and sulfide ISE separator is elucidated, which may be a critical factor impeding long‐term cyclability of ASSBs. This work provides insights into the design of composite cathodes for high‐energy‐density ASSBs.

Chemistry↗
DOE OSTI2026

Constraining primordial non-Gaussianity from DESI DR1 quasars and Planck PR4 CMB lensing

We present the first measurement of local-type primordial non-Gaussianity from the cross-correlation between 1.2 million spectroscopically confirmed quasars from the first data release (DR1) of the Dark Energy Spectroscopic Instrument (DESI) and the Planck PR4 CMB lensing reconstructions. The analysis is performed in three tomographic redshift bins covering 0.8 < z < 3.5, covering a sky fraction of ∼20%. We adopt a catalog-based pseudo-C ℓ estimator and apply linear imaging weights validated on noiseless mocks. Compared to previous analyses using photometric quasar samples, our results benefit from the high purity of the DESI spectroscopic sample, the reduced noise of PR4 lensing, and the absence of excess large-scale power in the spectroscopic quasar auto-correlation. Fitting simultaneously for the non-Gaussianity parameter f NL and the linear bias amplitude in each redshift bin, we obtain f NL = 2 +28 -34 for a response parameter p = 1.6, and f NL = 6 +20 -24 for p = 1.0. These results improve the constraints on f NL by ∼35% compared to the previous analysis based on the Legacy Imaging Survey DR9. Additionally, we derive an optimal weighting scheme to maximize the constraining power. In this case, and assuming p = 1.6, we obtain f NL = 19 +25 -31 . Our results demonstrate the statistical power of DESI quasars for probing inflationary physics, and highlight the promise of future DESI data releases.

cosmological parameters from CMBR↗
DOE OSTI2026

Heat Transfer Fluids as Co‐Diluents in Localized High‐Concentration Electrolytes for High‐Rate Lithium Metal Batteries With Enhanced Safety

Localized high-concentration electrolytes (LHCEs) have been identified as promising electrolyte formulations for lithium metal batteries, due to their effective interphase formation and promotion of compact Li deposition, yet their practical implementation is often limited by reduced ion transport kinetics. In this study, two industrially established fluorinated ethers are identified for the first time in battery research as effective co-diluents as they combine a broad electrochemical stability window with a low viscosity and intrinsic non-flammability. Incorporating these components, commonly used as heat transfer fluids, yields safer, less flammable electrolyte formulations with enhanced ion mobilities. In particular, the ternary co-diluent formulation shows improved ion mobility by reducing the electrolyte's viscosity while limiting excessive ion clustering. Based on the improved electrolyte transport kinetics, lower overvoltages and higher Coulombic efficiencies at current densities ≥ 1 mA cm −2 are achieved with the ternary co-diluent blend, resulting in markedly extended cycle life in an application-oriented zero-excess pouch cell compared with the baseline system. Complementary electrochemical and ex situ analysis of harvested electrodes at moderate current densities reveals no discernible differences in interphase morphology and composition, suggesting enhanced ion mobility as the primary cause of the improved high-rate performance.

electrolyte diluent↗
DOE OSTI2026

Material-dependent photon ionizing radiation effects in Si and GaAs PIN diodes: A numerical investigation

We present a finite-element drift-diffusion-Poisson model in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework to compare the radiation response of silicon (Si) and gallium arsenide (GaAs) PIN diodes under high-energy photon irradiation. The model solves coupled carrier continuity and Poisson’s equations with Shockley-Read-Hall recombination, and is verified against standard analytical J-V behavior. Using a simplified 1D geometry with ideal Ohmic contacts, we quantify device response under forward and reverse bias with a 100 MeV photon flux. Under forward bias, Si exhibits markedly greater radiation sensitivity than GaAs, including larger increases in current density, stronger local field and carrier-product perturbations, and higher recombination. Under reverse bias, GaAs shows larger radiation-induced photocurrent and broader current-density peaks near junctions, indicating an advantage for photodetection. Integrated steady-state recombination is consistently higher in Si across voltages. Under periodic photon pulses, GaAs produces higher-amplitude photoresponse and settles more rapidly than Si. These results highlight material-dependent trade-offs for radiation-tolerant, high-speed optoelectronics and provide guidance for selecting PIN architectures in aerospace, nuclear, and high-energy physics environments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exceedance Probabilities and Recurrence Intervals for Extended Power Outages in the United States

This report provides estimates of recurrence intervals and conditional exceedance probabilities for major power outages by U.S. region between 2015 and 2021. Additionally, we provide estimates for grid management, particularly outages caused by California’s public safety power shutoffs (PSPS), and for natural outages caused by major hurricanes. Outage recurrence intervals are the average number of years between outage events, and conditional exceedance probabilities are the likelihoods that a customer who experiences a major power outage will experience an outage exceeding a given duration. Major outage events are those that affect 10,000 or more customers, as defined by the U.S. Department of Energy’s (DOE’s) Electric Emergency Incident and Disturbance Report, called OE-417 (DOE 2020). These results can be applied to determine the likelihood of experiencing long-duration outages, which can be integrated into cost-benefit analyses of resilience solutions and broader energy resilience studies.

Ericson, Sean [National Renewable Energy Laborator↗
DOE OSTI2026

Structural and spectroscopic characterization of a Tb(IV) polyoxometalate

There has been a renaissance in high valent lanthanide chemistry, which has resulted in the first examples of tetravalent praseodymium (Pr) and terbium (Tb) in molecular systems. These feats have been achieved with tailored ligands that facilitate tetravalent lanthanide stability in non-aqueous conditions. The next step in realizing the potential of high valent lanthanide chemistry is moving towards complexes that are stable in ambient and aqueous conditions. In this investigation, we advance this paradigm by obtaining definitive evidence of Tb(IV) in a molecular system under aqueous conditions utilizing the lacunary Wells-Dawson polyoxometalate, K 10 P 2 W 17 O 61 •20H 2 O. Herein we present the single crystal structure of K 16 Tb(IV)(P 2 W 17 O 61 ) 2 •39.85H 2 O (Tb(IV)W 34 ) as well as extensive spectroscopic evidence obtained via UV–Vis-NIR, X-ray absorption near edge spectroscopy, continuous wave X-band electron paramagnetic resonance spectroscopy and SQUID magnetometry measurements to confirm the oxidation state of Tb in W 34 complexes as +4.

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

Elucidating the impact of stress states on grain boundary passivation in Ni-5Cr using the Rhines pack method

The oxidation behavior of a Ni–5Cr (at.%) alloy was evaluated at 420 ° C using the Rhines pack method and simultaneous tensile and compressive stress states via a miniature four-point bending fixture. At this moderate temperature, grain boundaries dominate mass transport and the resulting oxidation response. Oxidation produced approximately 1μ⁢m-wide protective Cr 2 O 3 films capping some grain boundaries and penetrative, intergranular Cr-rich oxides at other grain boundaries. Externally applied tensile and compressive stress during oxidation increased the prevalence of Cr 2 O 3 cap formation compared to no applied stress, with tensile stress resulting in more Cr 2 O 3 caps than compressive stress. The observed oxide cap morphology was similar across all test conditions. Regions under compressive stress showed an order of magnitude greater Cr depletion depth along the grain boundary. Chromium nitrides (CrN), likely from N contamination of the Rhines pack cell, were observed both at the oxide–metal interface and intergranularly within the alloy. Collectively these results demonstrate that applied stress promotes localized protective oxide cap formation over grain boundaries, with compressive stress additionally promoting deeper Cr depletion. Furthermore the experimental approach helped separate out the effects of stress on local oxide formation and grain boundary passivation.

4 point bend↗
DOE OSTI2026

Hund's coupling governed orbital-selective superconductivity in Ba 1−𝑥 ⁢K 𝑥⁢ Fe 2 ⁢As 2

Understanding how strong electronic correlations shape superconductivity remains a central challenge in quantum materials. In multiorbital systems, correlations driven by Hund's coupling can differentiate the behavior of individual orbitals, producing the so-called Hund's metal state. How such orbital-selectivity also governs superconducting pairing, however, has remained largely unexplored experimentally. Here, in this study, we use high-resolution angle-resolved photoemission spectroscopy to systematically map the superconducting gap structure across the phase diagram of the representative iron-based superconductor Ba 1−x K x Fe 2 As 2 . We find that superconductivity evolves in a strongly orbital-dependent manner: the gap associated with the d xy orbital collapses beyond optimal doping while pairing on the d xz /d yz orbitals persists. This behavior mirrors the orbital-selective correlations observed in the normal state and reveals a direct connection between Hund's metal physics and the superconducting pairing landscape. Our results demonstrate that superconducting gaps themselves can serve as a sensitive probe of orbital-dependent correlations and suggest that Hund's coupling plays a central role in shaping pairing in multiorbital superconductors.

Corbae, Elena [SLAC National Accelerator Laborator↗
DOE OSTI2026

Autonomous Radiation Cartographer (ARC) System Training Manual

This training manual is designed to provide end users with a comprehensive knowledge base for the safe and effective use of the Autonomous Radiation Cartographer (ARC) System. The ARC is a fully autonomous radiation detection robot based on the Spot Robot platform manufactured by Boston Dynamics.

42 ENGINEERING↗