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From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First Results from the Search for Muon-Neutrino Disappearance with the ICARUS Detector

After successful operation at LNGS and a major upgrade at CERN, the 760-ton ICARUS T600 detector has been running at Fermilab since 2020, collecting neutrino interactions from the BNB and NuMI beams. In late 2025, ICARUS reached five years of continuous data taking, demonstrating the maturity of large-scale LAr-TPC technology and its relevance for future experiments such as DUNE. This contribution presents the first ICARUS search for muon-neutrino disappearance in the BNB. Charged-current 1$\mu$Np events selected from 2022–2023 data are compared to simulations and interpreted, for the first time, within a two-neutrino approximation of the 3+1 sterile-neutrino model, including systematic uncertainties from flux, interaction, and detector effects. Although currently limited by systematic uncertainties, this first oscillation analysis probes the parameter space suggested by existing $\nu_\mu$ disappearance results and lays the groundwork for future SBN combined analyses with SBND, which will significantly improve sensitivity to sterile-neutrino scenarios.

Steklain, Andre [Parana Tech. Fed. U., Toledo] (OR↗

Toward an event-level analysis of hadron structure using differential programming

Reconstructing the internal properties of hadrons in terms of fundamental quark and gluon de- grees of freedom is a central goal in nuclear and particle physics. This effort lies at the core of major experimental programs, such as the Jefferson Lab 12 GeV program and the upcoming Electron-Ion Collider. A primary challenge is the inherent inverse problem: converting large-scale observational data from collision events into the fundamental QCD-defined densities that characterize the micro- scopic structure of hadronic systems. Recent advances in AI and machine learning have opened new avenues for addressing this challenge using deep learning techniques. A particularly promising direction is the integration of complex theoretical calculations and experimental simulations into a unified framework capable of reconstructing these densities directly from event-level information. In this document, we introduce a key algorithm called LOITS, which enables differentiable program- ming within such a framework, facilitating the use of AI/ML techniques to solve the inverse problem of QCF reconstruction at the event level.

Braga, Kevin [College of William and Mary, William↗

Basin-scale analysis of Mokelumne River Formation for multi-well CO 2 injection

Large-scale carbon sequestration will likely require multiple projects injecting CO 2 into the same subsurface formation, raising concerns about safe operation and efficient use of storage capacity. This study evaluates the long-term response of the Mokelumne River Formation in California’s Sacramento Basin to multi-megaton CO 2 injection using three geologic models of the formation and the open-source simulator GEOS. The analysis focuses on three aspects of reservoir performance: (1) average pressure increase and dissolved CO 2 mass after 30 years for varying well counts and injection rates, (2) pressure interference in a multi-well configuration, and (3) dynamic storage capacity with identification of overpressure-prone regions. The results show that average formation pressure increases linearly with injected mass, while CO 2 dissolution exhibits mixed scaling: approximately linear with the number of wells but sublinear with injection rate, indicating that distributing injection across more wells enhances dissolution more effectively than increasing per-well rates. Pressure-interference effects are significant, with lower-permeability conditions delaying their onset but amplifying their magnitude at later times. Dynamic capacity, defined by the first occurrence of pressure exceeding the local overburden-based limit anywhere in the formation, varies across geologic models and assumed overburden pressure gradients. A lower fidelity geologic model predicts nearly twice the storage capacity of the two higher fidelity models, which consistently estimate approximately 1 Gt under the upper-bound overburden pressure gradient considered for the Sacramento Basin. In all model scenarios, overpressure develops away from injection wells, particularly in higher-elevation regions, highlighting the importance of basin-scale modelling for identifying risks beyond the immediate well vicinity.

Basin-scale↗

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)]↗

H I Depletion Begins Well Beyond the Virial Radius: A FAST Stacking Study of 36 Galaxy Clusters to 5 × R 200

Abstract We present a stacking study of the neutral atomic hydrogen (H i ) content in and around 36 local galaxy clusters at z < 0.07, using a combination of the FAST All Sky H i survey (FASHI) and the extensive spectroscopic catalog mainly from the Dark Energy Spectroscopic Instrument (DESI). We employ spectral stacking techniques to probe the average H i mass and HI-to-stellar mass ratio ( M HI / M * ) for member galaxies down to stellar masses of M * ∼ 10 9 M ⊙ , spanning a projected cluster-centric distance of up to 5 R 200 . Our analysis reveals a pronounced environmental effect; both M HI and M HI / M * decrease steadily toward the cluster center, dropping by ∼0.5 dex on average from the outskirts to the core. Crucially, we find that M HI / M * of galaxies remain lower than the field galaxies even at the 5 R 200 . This provides direct, statistical evidence for substantial gas stripping and preprocessing in the cluster outskirts, likely occurring in infalling groups and large-scale filaments. By further splitting the sample by g − r color, we show that the H i deficiency persists at fixed galaxy color; even the bluest cluster members exhibit ∼0.5 dex lower M HI / M * than field galaxies of similar color, reflecting environmental effects on the cold gas reservoir prior to full optical transformation. The total H i mass within clusters and their outskirts agrees broadly with predictions from cosmological simulations. Our results underscore the critical role of the extended cluster environment in quenching galaxies by depleting their cold gas reservoirs well before they enter the dense cluster core.

Cheng, Cheng [Chinese Academy of Sciences South Am↗

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

GPU-Accelerated Analytic Simulation of Sparse Ionization Signal Formation in Pixelated Projection Detector

This paper presents a GPU-accelerated simulation package, TRED, for next-generation neutrino detectors with pixelated charge readout, leveraging community-driven software ecosystems to ensure adaptability and extensibility. We introduce two generic contributions: (i) an effective-charge representation based on Gaussian quadrature rules, in which the linear- interpolation factors for the field response inside each voxel are absorbed into the effective charge, and (ii) a sparse, block- binned tensor representation that enables efficient FFT-based computation of induced signals on readout electrodes for sparsely activated detector volumes. The former captures structure inside a voxel without dense sampling, while the latter achieves low memory usage and scalable runtime, as demonstrated in bench- mark studies. The underlying data representation is applicable to large-scale detectors and to other computational problems involving sparse activity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High-Resolution South American Wind Resource Data Downscaled with Generative Machine Learning Conditioned on Near-Surface Observations

High-resolution historical wind data was developed for the entirety of South America using the innovative Super-Resolution for Renewable Resource Data (sup3r) machine learning framework. The publicly available Sup3rWind South America dataset represents a significant advancement in wind resource data generation, leveraging generative machine learning conditioned on near-surface observations from the Meteorological Assimilation Data Ingest System (MADIS) to efficiently and accurately downscale coarse reanalysis data from the European Centre for Medium-Range Weather Forecasts (ERA5). This approach produces fine-scale, spatially and temporally coherent wind and meteorological fields hundreds of times more computationally efficient than traditional numerical weather modeling methods, enabling access to high-fidelity wind information across both continental and offshore regions. Sup3rWind South America builds on the earlier Sup3rWind Ukraine dataset through improvements in model architecture and outputs conditioned on near-surface observation inputs. As with the Ukraine data release, this dataset includes wind speed, wind direction, temperature, relative humidity, and pressure at a horizontal resolution of ~2 km, representing a 15x spatial enhancement relative to the 31 km ERA5 grid. Wind speed and direction are provided at 5-minute resolution, a 12x temporal refinement compared to the hourly ERA5 data, while temperature, relative humidity, and pressure remain at hourly resolution. The data covers all years from 2005 to 2024. Before downscaling, ERA5 inputs were bias-corrected using long-term monthly means and a limited number of quality-controlled observations to align large-scale statistics with regional conditions. The resulting dataset is the first publicly available high-resolution timeseries wind record that provides full spatial coverage of South America. Model validation demonstrates strong agreement with observations across several statistical metrics, consistent with other state-of-the-art high-resolution wind resource datasets. The potential applications of Sup3rWind South America span renewable energy resource assessment, energy system modeling, and grid resilience analysis. The 20-year record and high spatial and temporal resolution support accurate estimation of long-term energy yield and the economic feasibility of potential wind development sites. Continuous coverage across both continental and offshore regions enables comprehensive site prospecting within exclusive economic zones. The 2 km, 5-minute resolution data provide the spatial and temporal variability required for power system simulation, operational planning, and regional risk assessments.

17 WIND ENERGY↗

Learning Nonlinear Reduced Models from Data with Operator Inference

This review discusses Operator Inference, a nonintrusive reduced modeling approach that incorporates physical governing equations by defining a structured polynomial form for the reduced model, and then learns the corresponding reduced operators from simulated training data. The polynomial model form of Operator Inference is sufficiently expressive to cover a wide range of nonlinear dynamics found in fluid mechanics and other fields of science and engineering, while still providing efficient reduced model computations. The learning steps of Operator Inference are rooted in classical projection-based model reduction; thus, some of the rich theory of model reduction can be applied to models learned with Operator Inference. This connection to projection-based model reduction theory offers a pathway toward deriving error estimates and gaining insights to improve predictions. Furthermore, through formulations of Operator Inference that preserve Hamiltonian and other structures, important physical properties such as energy conservation can be guaranteed in the predictions of the reduced model beyond the training horizon. This review illustrates key computational steps of Operator Inference through a large-scale combustion example.

Mechanics↗

Online task-space motion control for positioner-coordinated multi-robot manufacturing systems

Incorporating multiple robotic manipulators into large-scale manufacturing systems enhances production efficiency and expands manufacturing capabilities beyond those of single-robot systems. Workpiece positioners in robotic manufacturing have demonstrated significant benefits for process optimization, but coordination strategies for multi-robot systems with shared positioners have received limited attention. This work presents a task-space coordinated trajectory-tracking control framework for multi-robot manufacturing systems, in which robots coordinate their motions within a shared, dynamic workpiece positioning frame. A workpiece positioner actively adjusts the pose of the manufactured component to enable greater operational concurrency and improve overall production efficiency. The proposed motion-coordination scheme employs a distributed and scalable architecture, supporting coordination across heterogeneous multi-robot systems. Two optimization methodologies are introduced to manage kinematic redundancies and maintain continuous, near-optimal operation throughout the manufacturing process. The first strategy exploits a task-space dimensionality reduction to achieve locally optimal configurations by leveraging symmetry-axis rotations of the tool. The second strategy utilizes the workpiece positioner to drive the coordinated robots toward stable and kinematically favorable configurations. For both optimization strategies, multiple objectives are defined to improve key performance metrics, including manipulability, configuration consistency, proximity to mechanical limits, and motion efficiency. Addressing a key limitation of existing coordination approaches, the framework is designed around online setpoint modification, allowing coordinated robots to respond effectively to in-situ process feedback. The proposed control framework is validated using the Robot Operating System (ROS) middleware on a combination of physical and simulated multi-robot system hardware.

Arbogast, Alex [ORNL] (ORCID:0000000154740723)↗

Ensemble Kalman filter for data assimilation coupled with low-resolution computations techniques applied in fluid dynamics

This paper presents an innovative Reduced-order model (ROM) for merging experimental and simulation data using data assimilation (DA) to estimate the "True" state of a fluid dynamics system, leading to more accurate predictions. Our methodology introduces a novel approach by implementing the ensemble Kalman filter (EnKF) within a reduced-dimensional framework, grounded in a robust theoretical foundation and applied to fluid dynamics. To address the substantial computational demands of DA, the proposed ROM employs low-resolution (LR) techniques to drastically reduce computational costs. This innovative approach involves downsampling datasets for DA computations, followed by an advanced reconstruction technique based on low-cost singular value decomposition (lcSVD). The lcSVD method, a key innovation in this paper, has never been applied to DA before and offers a highly efficient way to enhance resolution with minimal computational resources. Our results demonstrate significant reductions in both computation time and RAM usage through these LR techniques without compromising the accuracy of the estimations. For instance, in a turbulent test case, for a data compression rate of 15.9, the LR approach can achieve a speed-up of 13.7 and a RAM compression of 90.9% while maintaining a low relative root mean square error (RRMSE) of 2.6%, compared to 0.8% in the high-resolution (HR) reference. Furthermore, we highlight the effectiveness of the EnKF in estimating and predicting the state of fluid flow systems based on limited observations and given low-fidelity numerical data. This paper highlights the potential of the proposed DA method in fluid dynamics applications, particularly for improving computational efficiency in CFD and related fields. Its ability to balance accuracy with low computational and memory costs makes it especially suitable for large-scale and real-time applications, such as environmental monitoring or engineering design. This method will be incorporated into ModelFLOWs-app.

Data Assimilation↗

Robustness of pairwise kinematic Sunyaev–Zel’dovich effect to optical-cluster-selection bias

The pairwise kinematic Sunyaev–Zel’dovich (kSZ) effect measures both the pairwise motion between galaxy groups and clusters and the amount of gas within them, providing a tracer for cosmic growth. To interpret the cosmological information in the kSZ measurements, it is crucial to understand the optical-cluster-selection bias on the kSZ observables. Line-of-sight structures that contribute to both the optical observable (e.g., richness) and the cosmological signal can induce a correlation between these two quantities at a fixed cluster mass. The selection bias arising from this correlation is a key systematic effect for cosmological analyses. For cosmological observables such as cluster abundance and weak lensing, controlling this selection bias may help explain the tension between the DES-Y1 results and the Planck constraints. In order to test for a kSZ effect equivalent of such a bias, we adopted an alternative mock richness based on galaxy counts within cylindrical volumes along the line of sight. We applied the cylindrical count method to hydrodynamical simulations across a wide range of galaxy-selection criteria, assigning richness consistent with DES-Y1 to the mock clusters. When comparing optically selected clusters to mass-selected halos, we find no significant bias on pairwise kSZ signals, pairwise velocities, or optical depth within our uncertainty limits of approximately 16, 10, and 8%, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗

EXERGETIC: De-Risking Next-Generation Resilient Geothermal Hybrids via At-Scale Evaluation Using Virtual Emulation Digital Twin Environment for Efficient Operation

The DOE-GTO-funded project, award number 5.1.2.12, entitled "EXERGETIC - De-risking Next Generation Resilient Geothermal Hybrids via at-Scale Evaluation Using a Virtual Emulation Digital Twin Environment for Efficient Operation," advances the solution to these challenges by developing and validating a geothermal co-emulation environment implemented at the National Laboratory of the Rockies (NLR)'s Advanced Research on Integrated Energy Systems (ARIES) platform. This framework enables the de-risking of next-generation geothermal and geothermal hybrid systems through high-fidelity modeling, real-time digital emulation, advanced control strategies, and techno-economic assessment. The project focused on geothermal hybrid configurations that integrate geothermal power plants with concentrated solar power and underground thermal energy storage, enabling enhanced efficiency, flexibility, and grid support capabilities. The main goal of this project was the development of a geothermal digital co-emulation environment to demonstrate the technical and economic value of geothermal hybrid systems and their contribution to grid stability and flexibility. The EXERGETIC framework combined physics-based models, controls, and real assets at ARIES, including digital real-time simulators (DRTS), a 20-MW-scale controllable grid interface (CGI), and a 2-MW conventional generator. Detailed transient models were developed for the key subsystems of a hybrid geothermal plant, including parabolic trough solar collectors, reservoir thermal energy storage (RTES), and a binary Organic Rankine Cycle (ORC) power plant. The ORC model explicitly captured thermal inertia and off-design operation and integrated control strategies to dynamically respond to electric load profiles. The models were validated against published experimental and numerical studies, demonstrating strong agreement and confirming the accuracy and robustness of the modeling approach. The resulting digital twin represents geothermal-solar-storage systems at multiple scales (1 MW to 100 MW) and enables realistic emulation of grid-connected operation. The control architecture allows the geothermal resource to provide stable baseload generation, while solar and stored thermal energy supply flexible, dispatchable support during periods of high demand or variable grid conditions. A key contribution of the EXERGETIC project is the demonstration that geothermal hybrid systems can be designed to be active grid assets rather than passive baseload generators. Using the ARIES platform, the digital twin was evaluated under multiple grid scenarios, including load following, voltage support at the distribution level, and frequency response at the transmission level. Results show that hybrid geothermal systems can respond effectively to dynamic grid conditions, providing inertia-like behavior, primary frequency support, and voltage regulation through coordinated control. In addition to the performance and grid services capability analysis of geothermal and hybrid geothermal systems, the EXERGETIC project also focused on scalability and techno-economic analysis of geothermal hybrid plants. In particular, for the scalability analysis, machine-learning (ML)-based surrogate models were trained using data generated from the geothermal digital twin under different grid-connected scenarios and plant capacities. These ML models demonstrated strong interpolation and extrapolation capabilities across plant sizes, accurately reproducing both steady-state and transient responses with very low errors. Regarding the techno-economic analysis, plant performance results were integrated with cost models for hybrid geothermal systems, and the levelized cost of electricity (LCOE) was used as the main economic metric to evaluate system performance across a range of system capacities, solar shares, solar multiples, and storage durations. Results indicate that economies of scale significantly reduce geothermal LCOE as plant capacity increases, with large-scale systems (25-100 MW) achieving substantially lower costs than small plants. Hybridization with solar thermal energy and storage further improves economic performance by increasing capacity utilization and enabling flexible dispatch. In addition, thermal storage plays a critical role in reducing LCOE by maximizing geothermal, solar, and stored energy resources. In summary, the results from this project demonstrate that geothermal hybrid systems represent a promising alternative for increasing the energy conversion efficiency of geothermal technologies, contributing to the preservation of geothermal resources, and supporting the transition of geothermal plants from traditional baseload resources into flexible, resilient, and cost-competitive energy conversion technologies.

15 GEOTHERMAL ENERGY↗

Photophoretic Propulsion Enabling Mesosphere Exploration NIAC Phase I Final Report

This Phase I report presents a comprehensive study on photophoretic flyers—innovative, ultralight, solar-powered vehicles that harness photophoretic forces generated via Knudsen pumping to achieve sustained flight in the mesosphere (50–80 km altitude). By integrating advanced materials such as nanocardboard— characterized by its extremely low areal density (~1 g/m²) and high bending stiffness—with ultrathin light-absorbing coatings, the project converts incident solar radiation directly into a directed thrust. Extensive experimental investigations, coupled with high-fidelity computational fluid dynamics (CFD) simulations using ANSYS Fluent, validate the concept across various three-dimensional geometries, including spherical, conical, and rocket-shaped configurations. These simulations bridge the gap between free-molecular and continuum flow regimes, demonstrating that optimized designs can generate lift forces sufficient to support kilogram-scale payloads even in low-pressure environments. At the heart of this innovation is the use of Knudsen pumping, where temperature gradients across porous surfaces induce directional gas flow, creating a modest overpressure that provides lift. The report introduces an analytical framework that interpolates between the well-known low-Reynolds number drag regime and the high-Reynolds number momentum theory. This model accurately predicts lift based on design parameters such as microchannel dimensions, porous wall geometry, areal density, and nozzle exit area. For instance, simulations indicate that 10-meter-scale structures with carefully engineered porous walls can achieve the necessary pressure differential to support scientifically significant payloads (~1 kg). The study also explores a hybrid propulsion approach that combines solar buoyancy with photophoretic lift. Initially, solar heating creates a buoyant force that elevates the flyer to mesospheric altitudes. Once in the optimal pressure range, the photophoretic mechanism—powered by Knudsen pumping—takes over as the primary source of lift, ensuring stable, long-duration flight. This dual-mode operation not only facilitates the deployment of photophoretic flyers but also broadens the potential applications for mesospheric exploration. In addition to propulsion, the report investigates the integration of photophoretic thrusters for trajectory control of existing research balloons in the upper stratosphere. By dynamically adjusting the nozzle orientation and controlling the flow-through velocity, these thrusters provide precise maneuverability, enabling the flyers to counteract atmospheric disturbances and adjust their flight paths in real time. For example, a photophoretic thruster approximately 7.5 by 7.5 meters in size could be unfolded below a payload gondola of a 60 million-cubic-foot zero-pressure balloon. Such a thruster can provide horizontal speed control of approximately 1 m/s using only sunlight and no moving parts (except those needed to track the Sun and control the jet direction). Importantly, photophoretic thrusters operate more efficiently at higher altitudes, which is complementary to known trajectory control techniques, such as propellers and tethered wings, which are more effective at lower altitudes. Finally, the report identifies three scientific research thrusts where mesospheric aircraft technology can have a profound impact: atmospheric tides, characterization of gravity waves, and investigation of mesospheric instabilities. Overall, the findings of this Phase I project represent a significant advancement in photophoretic propulsion technology. By demonstrating that large-scale, ultralight structures can be powered solely by solar radiation—via carefully engineered Knudsen pumping—this work lays a robust foundation for scalable, near-space flight architectures. Future refinements in material fabrication, structural optimization, and integrated trajectory control are expected to further enhance performance, paving the way for operational demonstrations that could revolutionize atmospheric science, remote sensing, and communication networks.

Knudsen Pump↗

CoLoRe-2LPT: Lyman-$α$ mock catalogues for the validation of DESI cosmological analyses

The Lyman-$α$ (Ly$α$) forest has become a crucial probe for studying the large-scale structure of the universe at high redshift ($z > 2$), providing powerful constraints on Baryon Acoustic Oscillations (BAO) and the full-shape (FS) clustering of matter. As a key ingredient for upcoming BAO and FS analyses, we present a new generation of fast cosmological Ly$α$ mocks based on second-order Lagrangian perturbation theory (2LPT). These new mocks significantly improve upon previous log-normal approaches, both at accurately capturing small scale clustering and at recovering the non-linear broadening of the BAO peak. They are able to reproduce Ly$α$ statistics within $10\%$ of the latest DESI measurement; including the Ly$α$ bias and the redshift-space distortion $β$ parameter, mean transmitted flux, and 1D power spectrum. The corresponding quasar (QSO) clustering is also improved with respect to previous approaches, calibrated against high-resolution Abacus simulations, recovering the observational QSO linear bias to less than $5\%$ and improving redshift-space distortions via 2LPT velocities and the addition of Fingers-of-God effects. Furthermore, these mocks incorporate high column density systems and metal lines, allowing us to explore the effects and systematics induced by these astrophysical contaminants. This new set of mocks has been key for enhancing the modeling and validation of the DESI DR2 Ly$α$ full shape cosmological analysis. This work provides a physically motivated and computationally efficient tool for simulating current and next-generation Ly$α$ surveys and validating FS and BAO analysis.

Bernal, M.F. Ruiz-Herrera [Madrid, CIEMAT] (ORCID:↗