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DOE OSTI2026

SODAs: sparse optimization for the discovery of differential and algebraic equations

Differential-algebraic equations (DAEs) integrate ordinary differential equations (ODEs) with algebraic constraints, providing a fundamental framework for developing models of dynamical systems characterized by time-scale separation, conservation laws and physical constraints. While sparse optimization has revolutionized model development by allowing data-driven discovery of parsimonious models from a library of possible equations, existing approaches for dynamical systems assume DAEs can be reduced to ODEs by eliminating variables before model discovery. This assumption limits the applicability of such methods for DAE systems with unknown constraints and time scales. We introduce sparse optimization for differential-algebraic systems (SODAs), a data-driven method for the identification of DAEs in their explicit form. By discovering the algebraic and dynamic components sequentially without prior identification of the algebraic variables, this approach leads to a sequence of convex optimization problems. It has the advantage of discovering interpretable models that preserve the structure of the underlying physical system. To this end, SODAs improves since SODAs is singular numerical stability when handling high correlations between library terms, caused by near-perfect algebraic relationships, by iteratively refining the conditioning of the candidate library. We demonstrate the performance of our method on biological, mechanical and electrical systems, showcasing its robustness to noise in both simulated time series and real-time experimental data.

DAE↗

DOE OSTI2025

Novel Zwitterionic Polyurethane-in-Salt Electrolytes with High Ion Conductivity, Elasticity, and Adhesion for High-Performance Solid-State Lithium Metal Batteries

This study presents a novel polymer-in-salt (PIS) zwitterionic polyurethane-based solid polymer electrolyte (zPU-SPE) that offers high ionic conductivity, strong interaction with electrodes, and excellent mechanical and electrochemical stabilities, making it promising for high-performance all solid-state lithium batteries (ASSLBs). The zPU-SPE exhibits remarkable lithium-ion (Li+) conductivity (3.7 × 10⁻⁴ S cm−1 at 25 °C), enabled by exceptionally high salt loading of up to 90 wt.% (12.6 molar ratio of Li salt to polymer unit) without phase separation. It addresses the limitations of conventional SPEs by combining high ionic conductivity with a Li+ transference number of 0.44, achieved through the incorporation of zwitterionic groups that enhance ion dissociation and transport. The high surface energy (338.4 J m−2) and elasticity ensure excellent adhesion to Li anodes, reducing interfacial resistance and ensuring uniform Li+ flux. When tested in Li||zPU||LiFePO₄ and Li||zPU||S/C cells, the zPU-SPE demonstrated remarkable cycling stability, retaining 76% capacity after 2000 cycles with the LiFePO4 cathode, and achieving 84% capacity retention after 300 cycles with the S/C cathode. Molecular simulations and a range of experimental characterizations confirm the superior structural organization of the zPU matrix, contributing to its outstanding electrochemical performance. The findings strongly suggest that zPU-SPE is a promising candidate for next-generation ASSLBs.

Wang, Kun↗

NASA NTRS2014

High Efficiency Centrifugal Compressor for Rotorcraft Applications

The report "High Efficiency Centrifugal Compressor for Rotorcraft Applications" documents the work conducted at UTRC under the NRA Contract NNC08CB03C, with cost share 2/3 NASA, and 1/3 UTRC, that has been extended to 4.5 years. The purpose of this effort was to identify key technical barriers to advancing the state-of-the-art of small centrifugal compressor stages; to delineate the measurements required to provide insight into the flow physics of the technical barriers; to design, fabricate, install, and test a state-of-the-art research compressor that is representative of the rear stage of an axial-centrifugal aero-engine; and to acquire detailed aerodynamic performance and research quality data to clarify flow physics and to establish detailed data sets for future application. The design activity centered on meeting the goal set outlined in the NASA solicitation-the design target was to increase efficiency at higher work factor, while also reducing the maximum diameter of the stage. To fit within the existing Small Engine Components Test Facility at NASA Glenn Research Center (GRC) and to facilitate component re-use, certain key design parameters were fixed by UTRC, including impeller tip diameter, impeller rotational speed, and impeller inlet hub and shroud radii. This report describes the design effort of the High Efficiency Centrifugal Compressor stage (HECC) and delineation of measurements, fabrication of the compressor, and the initial tests that were performed. A new High-Efficiency Centrifugal Compressor stage with a very challenging reduction in radius ratio was successfully designed, fabricated and installed at GRC. The testing was successful, with no mechanical problems and the running clearances were achieved without impeller rubs. Overall, measured pressure ratio of 4.68, work factor of 0.81, and at design exit corrected flow rate of 3 lbm/s met the target requirements. Polytropic efficiency of 85.5 percent and stall margin of 7.5 percent were measured at design flow rate and speed. The measured efficiency and stall margin were lower than pre-test CFD predictions by 2.4 percentage points (pt) and 4.5 pt, respectively. Initial impressions from the experimental data indicated that the loss in the efficiency and stall margin can be attributed to a design shortfall in the impeller. However, detailed investigation of experimental data and post-test CFD simulations of higher fidelity than pre-test CFD, and in particular the unsteady CFD simulations and the assessment with a wider range of turbulence models, have indicated that the loss in efficiency is most likely due to the impact of unfavorable unsteady impeller/diffuser interactions induced by diffuser vanes, an impeller/diffuser corrected flow-rate mismatch (and associated incidence levels), and, potentially, flow separation in the radial-to-axial bend. An experimental program with a vaneless diffuser is recommended to evaluate this observation. A subsequent redesign of the diffuser (and the radial-to-axial bend) is also recommended. The diffuser needs to be redesigned to eliminate the mismatching of the impeller and the diffuser, targeting a slightly higher flow capacity. Furthermore, diffuser vanes need to be adjusted to align the incidence angles, to optimize the splitter vane location (both radially and circumferentially), and to minimize the unsteady interactions with the impeller. The radial-to-axial bend needs to be redesigned to eliminate, or at least minimize, the flow separation at the inner wall, and its impact on the flow in the diffuser upstream. Lessons were also learned in terms of CFD methodology and the importance of unsteady CFD simulations for centrifugal compressors was highlighted. Inconsistencies in the implementation of a widely used two-equation turbulence model were identified and corrections are recommended. It was also observed that unsteady simulations for centrifugal compressors require significantly longer integration times than what is current practice in industry.

Gorazd Medic↗

NASA NTRSDate not supplied

High Energy Hydroforming Friction Stir Welded 2050 Al-Li Blanks for Aerospace Domes and Cones

Friction stir welded (FSW) aluminum blanks offer larger preform sizes than available from the mill in single width plates. Large blanks made from aerospace-grade aluminum alloys are essential for making large domes and cones for launch vehicles and crew vehicles. Previous research efforts have demonstrated >5m FSW blanks can be formed into large domes or cones using spin forming, but the subsequent solution heat treatment consistently led to abnormal grain growth (AGG). The AGG phenomenon occurs because the FSW blanks must be spin formed in the -O annealed temper to withstand the high strain process without cracking. Subsequently, the solution heat treatment process leads to the onset of AGG, whereby a small number of grains grow much larger than the surrounding matrix. Ultimately, the large grains and bimodal grain-size distribution leads to unacceptable ductility in the short-transverse direction of the part. Alternatively, explosive hydroforming is a nascent process that can be applied to large and thick aerospace-grade aluminum alloy blanks in the -T3 temper and only require a post-forming artificial aging process to a -T8. Avoiding the solution heat treatment (SHT) process mitigates AGG, and also eliminates the need for very rare drop-furnace quench baths that can accommodate a part size larger than 5m in diameter. This presentation summarizes a Lockheed Martin-led effort that demonstrated explosive hydroforming of a 1.9m diameter, 39mm thick 2050 aluminum lithium FSW blank. Details will be provided on the process flow, mechanical properties, and metallographic analyses. This work was performed in partnership with NASA Langley Research Center (LaRC) under a NASA Announcement of Collaboration Opportunities program.

Friction stir welded blank↗

DOE OSTI2025

Review on Preprocessing Strategies, Deactivation, Thermal Safety, and Future Perspectives in Lithium-Ion Battery Recycling

The rapid growth in the use of lithium-ion batteries (LIBs) in electric vehicles, consumer electronics, and renewable energy storage has made effective end-of-life management essential. Recycling LIBs is critical not only for resource recovery and environmental protection but also for ensuring safety and economic viability. This review focuses on the preprocessing technologies that precede typical recovery processes, including disassembly, sorting, discharging, electrolyte removal, dismantling, thermal treatment, separation, and flotation. These steps play a foundational role in determining the efficiency, safety, and environmental impact of LIB recycling. LIBs pose substantial fire and explosion risks due to residual charge, flammable electrolytes, and reactive materials. The conditions and successive progression of the exothermic reactions which lead to thermal runaway has been discussed. It also explores secure deactivation techniques such as external circuit discharge, saline immersion, and thermomechanical methods, alongside fire prevention strategies including the use of flame retardants, elimination of oxidants, and reduction of heat generation and accumulation. Challenges and future directions are outlined, highlighting the need for standardized designs, automation, and safer, more sustainable recycling infrastructure. Furthermore, this review is distinguished by its focused analysis of preprocessing and deactivation steps, with particular attention to the thermal safety engineering aspects of LIB recycling.

Battery deactivation↗

DOE OSTI2025

Carbon in GaN as a nonradiative recombination center

Trap-assisted nonradiative recombination has been shown to limit the efficiency of optoelectronic devices. While substitutional carbon (⁠C N ) has been suggested to be a nonradiative recombination center in GaN devices, a complete recombination cycle including the two charge-state transition levels has not been previously described. In this work, we investigate the trap-assisted recombination process due to C N in GaN, including multiphonon emission, radiative recombination, trap-assisted Auger–Meitner (TAAM) recombination as well as thermal emission of holes. Our study shows the key role of TAAM processes at the high carrier densities relevant for devices. We also reveal the carrier-density regimes where thermal emission and radiative recombination are expected to play an observable role. Our results highlight that carbon concentrations exceeding ~10 17 cm −3 can have a noticeable impact on device efficiency, not just in GaN active layers but also in InGaN and AlGaN. Furthermore, our comprehensive formalism not only offers detailed results for carbon but also provides a general framework for assessing the multiple processes that participate in trap-assisted recombination in semiconductors.

36 MATERIALS SCIENCE↗

NASA NTRS2026

Surprisingly Enriched CO and CH4 in Halley-type Comet 13P/Olbers: Clues to Its Interstellar Heritage

The native ice composition of Halley-type Comet 13P/Olbers (hereafter 13P) was measured post-perihelion, on UT 2024 August 16 using iSHELL, the 1–5 μm cross-dispersed, high-resolution facility spectrograph at the NASA InfraRed Telescope Facility. At that time, the heliocentric distance (Rh) of 13P was 1.37 au and the geocentric distance (Δ) was 1.99 au. Using a slit that delivered spectral resolving power RP λ/Δλ 4.5 × 104, two instrument settings targeted rovibrational emissions of seven parent molecules released into the coma through sublimation of ices in the nucleus. These settings provided broad and contiguous or nearly contiguous spectral coverage, one simultaneously measuring H2O, CO, and OCS, and the other simultaneously measuring CH4, C2H6, CH3OH, and H2CO. Meaningful abundances were obtained for all seven species. Our study revealed substantial enrichments of CO and CH4, the two most volatile species systematically targeted at IR wavelengths in comets. Relative to their respective mean abundance ratios among measured comets from the Oort cloud reservoir, CO in 13P was enriched by a factor of about six and CH4 was enriched by a factor of about three. Together with near-average abundances measured for CH3OH and C2H6, this suggests large endowments of CO and CH4 on interstellar grains, yet it could indicate inhibited surface chemistry on the pre-cometary grains subsequently contained in the nucleus or 13P. Assuming that this represents the primordial composition of 13P, it could reflect very low temperatures in its natal environment (∼10 K or lower).

Michael A Disanti↗

DOE OSTI2024

Stellar Population Properties in the Stellar Streams around SPRC047

Abstract We have investigated the properties (e.g., age, metallicity) of the stellar populations of a ringlike tidal stellar stream (or streams) around the edge-on galaxy SPRC047 (z= 0.031) using spectral energy distribution (SED) fits to integrated broadband aperture flux densities. We used visual images in six different bands and Spitzer/IRAC 3.6μm data. We have attempted to derive best-fit stellar population parameters (metallicity, age) in three noncontiguous segments of the stream. Due to the very low surface brightness of the stream, we have performed a deconvolution with a Richardson–Lucy–type algorithm of the low spatial resolution 3.6μm IRAC image, thereby reducing the effect of the point-spread function aliasedemissionfrom the bright edge-on central galaxy at the locations of our three stream segments. Our SED fits that used several different star formation (SF) history priors, from an exponentially decaying SF burst to continuous SF, indicate that the age–metallicity–dust degeneracy is not resolved, most likely because of inadequate wavelength coverage and low signal-to-noise ratios of the low surface brightness features. We also discuss how future deep visual–near-infrared observations, combined with absolute flux calibration uncertainties at or below the 1% level, complemented by equally well absolute flux-calibrated observations in ultraviolet and mid-infrared bands, would improve the accuracy of broadband SED fitting results for low surface brightness targets, such as stellar streams around nearby galaxies that are not resolved into stars.

Astronomy & Astrophysics↗

NASA NTRS2000

The NASA Inductrack Model Rocket Launcher at the Lawrence Livermore National Laboratory

The Inductrack magnetic levitation system, developed at the Lawrence Livermore National Laboratory, is being studied for its possible use for launching rockets. Under NASA sponsorship, a small model system is being constructed at the Laboratory to pursue key technical aspects of this proposed application. The Inductrack is a passive magnetic levitation system employing special arrays of high-field permanent magnets (Halbach arrays) on the levitating carrier, moving above a "track" consisting of a close-packed array of shorted coils with which are interleaved with special drive coils. Halbach arrays produce a strong spatially periodic magnetic field on the front surface of the arrays, while canceling the field on their back surface. Relative motion between the Halbach arrays and the track coils induces currents in those coils. These currents levitate the carrier cart by interacting with the horizontal component of the magnetic field. Pulsed currents in the drive coils, synchronized with the motion of the carrier, interact with the vertical component of the magnetic field to provide acceleration forces. Motional stability, including resistance to both vertical and lateral aerodynamic forces, is provided by having Halbach arrays that interact with both the upper and the lower sides of the track coils. In its completed form the model system that is under construction will have a track approximately 100 meters in length along which the carrier cart will be propelled up to peak speeds of Mach 0.4 to 0.5 before being decelerated. Preliminary studies of the parameters of a full-scale system have also been made. These studies address the problems of scale-up, including means to simplify the track construction and to reduce the cost of the pulsed-power systems needed for propulsion.

L S Tung↗

NASA NTRSDate not supplied

Behaviors of Lunar Regolith Simulant Under Varying Gravitational Conditions

Understanding the behavior of regolith in varying gravity conditions is critical for space exploration and future missions. In this work, the gravity-driven hopper flow of lunar regolith simulant in different gravitational accelerations (terrestrial, lunar) is first observed experimentally. Numerical simulations (DEM) are then developed to understand the role which cohesive inter-particle forces play in such gravity-driven flow, using the theoretical framework of granular Bond number. Qualitative comparison between a terrestrial experiment and numerical simulation validated this framework. Following that, we numerically studied the dynamic behavior under varying gravitational conditions (from terrestrial to lunar to asteroid gravitational accelerations). We find that this behavior is extremely sensitive to the interplay of the gravity conditions and the attractive/cohesive forces among particles. The numerical and experimental results show that the complex interaction of these forces can drastically change the dynamics of the material producing effects relevant for variable gravity applications.

Soft Matter↗

DOE OSTI2026

Influence of controlled disorder on the dipolar spin-ice state of Ho-based pyrochlores

Pyrochlore magnets of the form 𝑅 2 ⁢𝐵 2 ⁢O 7 , in which rare-earth ions on the 𝑅 site form a three-dimensional network of corner-sharing tetrahedra, provide a canonical setting for geometrical frustration. Ho-based pyrochlores host a dipolar spin-ice ground state, characterized by Ising moments constrained by the ice rules and elementary excitations analogous to magnetic monopoles. Here, in this work, we examine how controlled chemical disorder influences this state by introducing site mixing on the nonmagnetic 𝐵 site in two compounds. Ho 2⁢ GaSbO 7 contains only Ga 3+ /Sb 5+ charge disorder, whereas Ho 2 ⁢ScSbO 7 exhibits both charge and substantial size disorder arising from the large ionic-radius mismatch between Sc 3+ and Sb 5+ . Although both materials retain the pyrochlore structure, neutron-scattering measurements reveal a reduced correlation length for the 𝑅/𝐵-site cation ordering and enhanced local structural distortions in Ho 2 ⁢ScSbO 7 . Despite these structural differences, bulk thermodynamic measurements and magnetic diffuse scattering demonstrate that both systems exhibit the defining signatures of a dipolar spin-ice state. Low-energy inelastic neutron spectroscopy further uncovers broad magnetic excitations that develop within the dipolar spin-ice regime, a feature absent in pristine Ho pyrochlores and indicative of disorder-induced splitting of the non-Kramers ground-state doublet. Together, these results show that controlled disorder generates tunable transverse-field-driven quantum fluctuations in Ho-based pyrochlores, although the dipolar spin-ice state is remarkably robust to this disorder.

magnetic anisotropy↗

DOE OSTI2026

Sparse non-Markovian Noise Modeling of Transmon-Based Multi-Qubit Operations

The influence of noise on quantum dynamics is one of the main factors preventing current quantum processors from performing accurate quantum computations. Sufficient noise characterization and modeling can provide key insights into the effect of noise on quantum algorithms and inform the design of targeted error protection protocols. However, constructing effective noise models that are sparse in model parameters, yet predictive can be challenging. In this work, we present an approach for effective noise modeling of multi-qubit operations on transmon-based devices. Through a comprehensive characterization of seven devices offered by the IBM Quantum Platform, we show that the model can capture and predict a wide range of single- and two-qubit behaviors, including non-Markovian effects resulting from spatiotemporally correlated noise sources. The model’s predictive power is further highlighted through multi-qubit dynamical decoupling demonstrations and an implementation of the variational quantum eigensolver. As a training proxy for the hardware, we show that the model can predict expectation values within a relative error of 0.5%; this is a sevenfold improvement over default hardware noise models. Through these demonstrations, we highlight key error sources in superconducting qubits and illustrate the utility of reduced noise models for predicting hardware dynamics.

open quantum systems & decoherence↗

NASA NTRS2025

Improving Adhesive Bondline Time of Flight Predictions During Autoclave Cure Utilizing Machine Learning

Composite materials are increasingly being used in aerospace applications due to their superior strength-to-weight ratio compared to commonly used metals. A current limitation to widespread adoption is the certification of adhesively bonded joints. One approach to improving adhesive bonding in composites is accurately measuring the thickness of adhesive bondlines in composite laminates. Precise bondline thickness control is essential for aerospace applications where adhesive layer thickness directly affects joint fracture properties and structural performance. This study focused on implementing machine learning techniques to determine the ultrasonic time of flight (directly correlated to thickness) in adhesive bondlines throughout autoclave cure cycles. A high-temperature (use up to 180°C) ultrasonic scanning system was deployed in an autoclave to provide time of flight data through composite panels. Three experiments were conducted on the curing of 305 mm × 305 mm unidirectional composite panels. In the first experiment, a piecewise function was fit for the temperature correction factor to account for changing autoclave temperatures. Due to deficiencies in the first calibration experiment, a second experiment was run, and the results were used to train a machine learning model. The revised experiment, in combination with the machine learning model, significantly increased the accuracy of the bondline time of flight predictions (~14% error reduced to <1%). Data was processed using the Regression Learner Application in MATLAB®, with a Support Vector Machine selected for the model. The result was a machine learning algorithm capable of reliably quantifying ultrasonic time of flight through adhesive bondlines. The third experiment provided independent test data for the machine learning model, demonstrating that the model produces accurate predictions from data beyond its training set.

Machine Learning↗

DOE OSTI2026

Simulation to a Newborn Supernova Remnant from a Low-mass Iron Core Star

Supernova remnant observations show a high degree of asymmetry, mixing, and inhomogeneity. These asymmetries are seeded during the early seconds of the explosion and are further enhanced and modified as the shock and ejecta move through the stellar progenitor and into the circumstellar medium. We present simulations of a 9.6 M⊙ zero-metallicity progenitor initialized after shock revival and evolved for several years when the ejecta is in the circumstellar medium. A suite of 1D and 2D simulations examines the effects of neutron-star wind and radioactive decay heating. In 1D, decay heating forms a low-density bubble that suppresses the reverse shock. While in 2D, the heating is localized to metal-rich pockets, inflating them and compressing the surrounding material into dense shells. In 3D, the neutron-star wind and decay heating modify the plume morphology, producing more large-scale structures. The extended plume morphology leads to an asymmetrical shock breakout. After breakout, the leading plumes cannot keep up with the shock front, resulting in deceleration and fragmentation by the reverse shock while retaining the large-scale asymmetry. The projected ejecta morphology and velocities are strongly viewing angle dependent. The relatively uniform metal-rich distribution does not resemble the strongly inhomogeneous ejecta structure of Cas A. The 160-isotope decay network shows that 24.4% of the radioactive heating comes from decay chains other than the canonical 56Ni chain. The low explosion energy, low 56Ni yield, and Ni/Fe ratio greater than unity suggest an observational signature similar to an electron capture supernova.

Neopane, Sudarshan [University of Tennessee (UT)]↗

NASA NTRSDate not supplied

Thermal Data-driven Model Reduction for Enhanced Battery Health Monitoring

Electric aviation faces a major challenge of avoiding potentially catastrophic consequences of the battery’s thermal runaway while keeping the weight of the battery low. Detection of early warning signals of battery failures requires accurate monitoring of the battery’s health throughout its lifespan. However, identifying the parameters of the battery from field data is notoriously difficult. We investigate this problem within the framework of modeling the temperature dynamics of a Li-ion cell during tests simulating loading in electric aircraft flights. It is found that the parameters of a higher-fidelity physics-based thermal model cannot be identified from the simulated flight data. To resolve this issue, we reduce the higher-fidelity thermal model to a model with fewer parameters. The resulting reduced-order model can predict temperature dynamics accurately and is identifiable throughout the cell’s lifespan which allows using the model’s parameters to monitor the state-of-health of the aging cell and detect anomalies in thermal behavior.

Li ion batteries↗

DOE OSTI2026

A transport-based framework for solidification cracking in Ni-based superalloys processed by laser powder bed fusion

Solidification cracking remains a persistent barrier to laser powder bed fusion (LPBF) processing of solid-solution-strengthened (SSS) Ni-based superalloys and is commonly attributed to carbide formation, liquation-type failure, or elemental segregation. In this work, the cracking behavior of three SSS Ni-based superalloys—Inconel 625 (625), Inconel 617 (617), and Haynes 230 (230)—is examined under comparable LPBF conditions to evaluate the origins of their cracking susceptibility. Carbides were present in both 625 and 230, yet cracking behavior differed significantly. MC-type carbides in 625 remain discrete and preserve liquid connectivity, whereas Cr-rich M23C6 carbides in 230 form at cellular triple junctions that bottleneck the interdendritic liquid network, influencing cracking through liquid connectivity rather than as an independent cause. Alloy 617 exhibited anomalous segregation without resolvable secondary phases yet cracked mildly, indicating that extensive carbide formation is not a prerequisite for cracking. To rationalize these observations, a transport-limited framework is proposed in which cracking occurs when terminal-liquid feeding cannot accommodate solidification-induced strain; among the mechanisms evaluated, this framework is most consistent with the physical constraints imposed by LPBF solidification. Transport-based crack-susceptibility indexes incorporating permeability, viscosity, and solidification kinetics distinguish the alloy hierarchy; permeability ratios Krat increased from approximately 7 (625) to 11.5 (617) and 14.5 (230), with corresponding increases in the μ-weighted mushy zone risk index (CSIMZRM). These results are consistent with transport-limited liquid feeding as a rate-limiting contributor to solidification cracking in LPBF-processed SSS Ni-based superalloys, providing a physically grounded basis for alloy and process design.

Hyer, Holden [ORNL] (ORCID:0000000343915561)↗

DOE OSTI2026

Enhanced Catalytic Dechlorination of Polyvinyl Chloride (PVC) and H2 Production Enabled by Synergistic Gaδ+/Ga0 Active Sites in Liquid Metal Particles

Polyvinyl chloride (PVC) is ubiquitous yet challenging to recycle due to its tendency to thermally decompose above 250 °C, releasing toxic, corrosive chlorinated compounds, and its inability to melt. Here, we report a catalytic strategy for PVC upcycling at 160 °C using gallium liquid metal particles (Ga-LMP) featuring a dynamic Ga-GaOOH core–shell architecture. These catalysts enable concurrent dechlorination and hydrogen evolution, yielding up to 7% H2 (based on initial hydrogen atoms in PVC) along with a highly dechlorinated (>95%) carbonaceous solid and aqueous HCl. Mechanistic investigations combining X-ray photoelectron spectroscopy, infrared spectroscopy, solid-state NMR, inelastic neutron scattering, and ab initio molecular dynamics reveal a synergistic interplay between Gaδ+ sites in the GaOOH shell and metallic Ga0 in the core. Cationic Ga initiates C–Cl bond activation and HCl formation, while progressive reduction of the shell exposes Ga0 sites that promote C–H activation and H2 evolution. Control experiments with a Ga salt and bulk Ga liquid metal confirmed that neither oxidation state alone can achieve both transformations efficiently. This work establishes a dynamic dual-site paradigm for liquid metal catalysis, in which the in situ evolution and coexistence of oxidized and metallic species enable sequential and cooperative bond activation pathways. These findings provide a general design principle for novel liquid metal catalysts that target challenging polymer transformations under mild conditions.

Zingg, Benjamin [ORNL] (ORCID:0009000914530153)↗

DOE OSTI2026

AutoBEM: A scalable framework for nationwide building energy simulation and retrofit evaluation in the United States

This paper presents AutoBEM, an integrated, automated framework for nationwide building energy modeling and retrofit evaluation in the United States. Unlike prior UBEM platforms that either rely primarily on representative stock sampling or operate at city scale, AutoBEM automates the generation of building-resolved, physics-based EnergyPlus/OpenStudio simulation models at national scale using GIS-derived geometry, prototype-based assumptions, and standardized scalable workflows. Leveraging the Model America dataset and high-performance computing, AutoBEM generates and simulates energy models for 122.9 million buildings, representing 97.8% of the U.S. building stock. These models are being made publicly and freely available as the Model America v1.0 (MAv1) dataset. AutoBEM supports detailed, building-level assessments of energy consumption, CO2 emissions, and post-processed anthropogenic heat emissions (AHE), and evaluates 151 energy conservation measures (ECMs) using localized utility pricing and building characteristics. In addition, AutoBEM incorporates both typical and future climate conditions through integration with Typical Meteorological Year (TMY) and Future TMY (fTMY) weather data derived from IPCC scenarios. In a case study of Phoenix, Arizona, AutoBEM identified several high-efficiency HVAC upgrades and selected envelope measures with short modeled payback periods (1.5 years) for certain building types and standards. Simulations under future climate scenarios (SSP5–RCP8.5) project an 11.3% increase in electricity use and a 32% reduction in natural gas demand by 2100, underscoring the need for climate-adaptive retrofit planning. By enabling reproducible, bottom-up, and location-specific analysis at scale, AutoBEM provides a step toward a national digital twin of the built environment and supports data-driven screening and planning for decarbonization, resilience, and energy equity.

Li, Hang [ORNL] (ORCID:0000000306001920)↗