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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Seismicity-constrained fault detection and characterization with a multitask machine learning model

Geological fault detection and characterization are crucial for understanding subsurface dynamics across scales. While methods for fault delineation based on either seismicity location analysis or seismic image reflector discontinuity are well-established, a systematic approach that integrates both data types remains absent. We develop a novel machine learning model that unifies seismic reflector images and seismicity location information to automatically identify geological faults and characterize their geometrical properties. The model encodes a seismic image and a seismicity location image separately, and fuses the encoded features with a spatial-channel attention fusion module to improve the learning of important features in both inputs. We design an automated strategy to generate high-quality synthetic training data and labels. To improve the realism of the seismicity location image, we include random seismicity noise and missing seismicity location associated with some of the faults. We validate the model’s efficacy and accuracy using synthetic data examples and two field data examples. Moreover, we show that fine-tuning the trained model with a small, domain-specific dataset enhances its fidelity for field data applications. The results demonstrate that integrating seismicity location and seismic images into a unified framework allows the end-to-end neural network to achieve higher fidelity and accuracy in delineating subsurface faults and their geometrical properties compared with image-only fault detection methods. Our approach offers an adaptive data-driven tool for geological fault characterization and seismic hazard mitigation, bridging the gap between seismicity location and image-based fault detection methods.

58 GEOSCIENCES↗
DOE OSTI2025

Grid Resiliency with a 100% Renewable Microgrid

San Diego Gas & Electric Company (SDG&E) installed America’s first and largest utility-scale microgrid in Borrego Springs in 2013. The first generation Borrego Springs Microgrid utilized diesel generators to form and stabilize the microgrid island, with support from grid-scale batteries and local solar photovoltaic (PV) generation. In this project, SDG&E in partnership with National Renewable Energy Laboratory (NREL) demonstrated through modeling, simulation and utility field testing that blackstart and islanding of the microgrid can be led with 100% renewable, inverter based resources (IBRs), to help reduce community reliance on conventional generation resources. Through equipment upgrades, grid-forming island leader capability was transitioned to a battery IBR instead of the Borrego Springs Microgrid diesel generators. A new microgrid controller was integrated to the microgrid and programmed to control and manage multiple energy storage systems. Synchrophasor and other power quality data verified autonomous, high-speed response of the IBRs through blackstart, islanding, and load step testing. Results of project field evaluations provide distribution systems operators (DSO) with increased confidence that renewable, IBR can replace traditional generators to blackstart and island microgrids and rapidly establish stable island frequency with rapid changes in peak power demand. Importantly, the project validated the integration feasibility of a distributed energy resource management system (DERMS) controller that manages multiple grid-forming and grid-following IBRs, establishing a standard design interface to reduce the complexity of integrating new DERs in the future and supporting replication by the industry. As a result of learnings in this project, SDG&E has implemented the microgrid controller strategy at multiple other microgrid sites, thereby validating the replicability of the solution. Hardware-in-the-loop (HIL) simulations including power and controller HIL hardware — along with electromagnetic transient (EMT) simulations of Borrego Springs Microgrid —informed adjustments to inverter parameters and were important to characterize the performance of the IBRs in relevant operating conditions before deployment. The EMT and HIL simulations of islanding the entire community are important contributions in providing confidence in IBR performance prior to future islanding of the community in the field. High-fidelity EMT and/or HIL simulation of IBRs can de-risk field operations, and its relevance and importance as a tool is increasing as distribution grids and microgrids become more complex and dynamic with an increasing proportion of renewable generation, distributed energy storage, and two-way power and energy flows.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-Fidelity and High-Performance Computational Simulations for Rapid Design Optimization of Sulfur Thermal Energy Storage

Industrial process heating (IPH) accounts for approximately 70% of US manufacturing energy use and is primarily produced by fossil fuel combustion. Approximately 1500 TWht (approximately 60%) of IPH demand is in the temperature range of 100-300. Industrial applications in this temperature range include drying, hydrothermal processing, thermal enhanced oil recovery, food and beverage, bioethanol production, etc. Cost-effective thermal energy storage (TES) that increases the utilization of waste and renewable heat (solar, geothermal, etc.) could provide significant energy savings and reliable heat sources, decrease emissions, and increase US manufacturing competitiveness through reductions in fuel consumption. TES development has historically been dominated by technologies suitable for deployment with concentrating solar power (CSP). State-of-the-art thermal storage deployed commercially with power tower CSP plants uses a 60%/40% NaNO3/KNO3 molten salt and operates between temperatures of approximately 280 degrees Celsius and 570 degrees Celsius using a two-tank configuration. However, these nitrate salts are unsuitable for operation outside of this temperature range due to a high freezing point of approximately 220 degrees Celsius, and limits on high-temperature salt stability and corrosion resistance of containment alloys. Other materials being investigated for TES include those based on: (1) sensible energy storage (various molten salt compositions, inert solid particles, rocks or pebble beds, sulfur, water, concrete, graphite, etc.), (2) latent energy storage in materials that undergo solid-liquid phase change at relevant temperatures (organic materials for low-temperature applications, inorganic salts and/or metals for high-temperature applications), or (3) thermochemical energy storage (hydrides, hydroxides, carbonates, metal oxides, etc.). The application temperature and challenges pertaining to storage material and/or containment cost, energy density, long-term thermal and cyclic stability, and charge/discharge heat transfer effectiveness drive material selection for a given IPH or electricity generation application. Sulfur is a cheap commodity at $80/ton compared to $1100 - 1300/ton for conventional salts. When using a metric of storage cost per kWh, sulfur costs around 2-3 $/kWh. Previous sulfur TES development focused on high temperature (>600 degrees) concentrated solar power applications with sulfur encapsulated in pipes and flow of gaseous HTF (air) in the shell side. However, for lower-temperature IPH applications in the range of approximately 100-300 degrees Celsius Element 16 adopted a compact and scalable TES design with molten sulfur in the shell and HTF pipes submerged in the molten sulfur bath. The low-cost molten sulfur TES for dispatchable IPH has deployment potential for broad applications. The spatial and temporal evolution of the HTF and sulfur temperature is critical to the TES system performance, and thus detailed modeling can improve understanding of the performance and facilitate design improvements. Using high performance computing and computational fluid dynamics (CFD) a low-cost molten sulfur thermal energy storage (TES) system for industrial process heating (IPH) applications was developed. The unique challenges in CFD modeling of sulfur TES are the sharp property changes of sulfur relevant to the working temperatures. Above 159, liquid sulfur undergoes polymerization, and the viscosity of sulfur rapidly increases by several orders of magnitude between 159 degrees Celsius and 188 degrees Celsius, followed by a decrease in viscosity beyond 188 degrees Celsius due to thermal bound dissociation. In addition, various concentrations of H2S impurities can also modify sulfur viscosity. This numerical challenge is especially relevant to transient simulation of the sulfur TES charging and discharging processes as the extreme property variations limit the applicability of traditional heat transfer correlations. Transient CFD simulations including the temperature-dependent sulfur properties and geometric complexity of the TES design were used to predict the effect of natural convection during charging and discharging on the heat transfer process, sulfur temperature uniformity, charge/discharge rates, and performance of the storage devices. The CFD model was validated with experimental results for a full charge and discharge cycle. The work will show 3D and 2D simulation comparisons aimed to facilitate rapid design iterations and a machine learning based design optimization approach.

CFD↗
DOE OSTI2025

High-Fidelity Multiphysics Assessment of the Molten Chloride Reactor Experiment (MCRE) Integrating Neutronics, Thermal-hydraulics and Thermochemistry

This work presents a MOOSE-based Multiphysics model of the LOTUS MSR reactor system. The model includes the coarse-mesh turbulent thermal-hydraulics including passive advection of delayed neutron precursors of the primary system through Pronghorn, the power density and neutronics calculation employing Griffin, and the chemical interactions through Gibbs energy minimization and redox potential with Thermochimica. Incorporating a plate-out model, the full multi-physics model is used to evaluate the effects of deposition and removal of solid compounds formed in the molten salt in the reactor surfaces, evaluating the concentrations and regions in which nickel, chromium and iron would be deposited. Results indicate an almost isothermal state of the fuel during operation at 25 kW that do not increase the plate-out effects due to low temperature gradients.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2025

Interactive Gas Chemistry for Enhanced Science Capabilities of the Energy Exascale Earth System Model Version 3

Atmospheric chemistry plays a crucial role in Earth system models (ESMs), controlling atmospheric composition and radiative balance; it is highly interactive with the physical climate, biogeochemical cycles, and human systems. However, it often imposes computational challenges in an ESM. Here we develop a full troposphere‐stratosphere interactive chemistry module for the US Department of Energy's Energy Exascale Earth System Model (E3SM). We intentionally build a streamlined module based on E3SM version 2 that interacts with other components and maintains all of major chemical and chemistry‐climate feedbacks. The module incorporates a new, highly efficient tracer advection scheme; linearization of stratospheric chemistry; and abridged tropospheric chemical mechanism with 28 reactive tracers. This new model, E3SM‐chem, can readily perform century‐long climate simulations of ozone, methane, and nitrous oxide based on emission scenarios as well as provide hourly budgets for the gas‐phase radicals that drive aerosol chemistry. We evaluate E3SM‐chem with an atmosphere‐only simulation as in the recent climate model intercomparison project (CMIP6) finding results similar to the other CMIP6 models. For the present‐day, E3SM‐chem matches the standard measurement metrics for stratospheric and tropospheric ozone, surface air quality, other key reactive gases like carbon monoxide, and the methane lifetime. Overall, E3SM‐chem maintains the climate fidelity of the baseline model while adding at most 20% to the computational cost of the atmosphere model. Hence, interactive chemistry can be a default configuration for long climate simulations at resolutions of 1° or finer, which is crucial for producing self‐consistent chemistry‐climate feedbacks that alter the climate system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

An end-to-end workflow for executing a classically bootstrapped variational quantum algorithm on an academic quantum computer

Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.

Clifford↗
DOE OSTI2025

Brush-modified fluorescent organic nanoparticles by ATRP with rigidity-regulated emission

Organic nanoparticles provide exceptional intraparticle tailorability, enabling the incorporation of functional molecules for diverse applications. In this study, we present the synthesis and characterization of fluorescent organic nanoparticles (FoNPs) with encapsulated aggregation-induced emission (AIE) luminogens with emission properties regulated by particle rigidity. Atom transfer radical polymerization (ATRP) was employed in dispersed media to develop various fluorescence colors tuned by precise control over particle rigidity. Comprehensive analyses revealed that increased particle rigidity significantly enhanced photoluminescence, achieving quantum yields of up to 22% in selected solvents. The high chain-end fidelity facilitated the grafting of hydrophilic polymer brushes from surfaces of FoNPs used as macroinitiators, enabling their dispersion in aqueous media while maintaining bright fluorescence. These findings highlight the potential of rigidity-regulated FoNPs as versatile platforms for advanced material applications, particularly in fluorescent waterborne films and aqueous-phase sensing systems.

Yin, Rongguan [Carnegie Mellon Univ., Pittsburgh, ↗
DOE OSTI2025

Behavior of Multiple PV Plants in Future Power Grids During Events

As the integration of multiple photovoltaic (PV) plants into power grids grows, the dynamic response of each plant and their interactions during transient events demands a deeper understanding. In this paper, the dynamic behavior of multiple PV plants connected to future power grids is comprehensively explored using site-specific high-fidelity electromagnetic transient (EMT) PV plant models and generic high-fidelity EMT PV plant models. This research demonstrates the need to employ multiple high-fidelity EMT PV plant models to understand the intricate interactions between multiple PV plants during grid events. These models, developed in Fortran within the PSCAD environment, encompass a range of operational scenarios and plant configurations, offering invaluable insights crucial for future system planning with multiple PV plants to enhance grid stability.

Marthi, Phani Ratna Vanamali [ORNL] (ORCID:0000000↗
DOE OSTI2025

Replace Human Intelligence with Fast and Smart Geometric Reasoning and Graph Neural Network to Accelerate Next Gen ModSim Workflows

We present an agent-guided approach to CAD geometry decomposition that automates hex/hybrid meshing with graph neural networks (GNNs) to accelerate next-generation ModSim workflows. Our end-to-end pipeline (i) reduces 3D boundary-representation (B-Rep) models to a 2D chordal axis skeleton (CAT) and then to a 1D bipartite graph of surface and curve nodes, (ii) assigns per node labels as Cubit® WebCut actions, (iii) trains a multi-action GNN under supervised learning, and (iv) predicts five surface-node and three curve-node actions on out-of-distribution test geometries. Each graph node carries geometric, topological, and meshing attributes drawn from the B-Rep “skin” and CAT “skeleton,” with two-way mappings across 3D↔2D↔1D representations to maintain traceability back to 3D CAD. The supervised learning model exhibits stable convergence of the binary cross-entropy loss and achieves 98.7% accuracy on unseen lattice models. To operationalize decision-making, we rank predicted commands by geometric significance and prototyped the agent-guided workflow through the Cubit® Meshing PowerTool GUI. As a stretch goal, we explore reinforcement learning (RL) to reduce or remove label requirements and to learn policies for action sequences that maximize total reward (e.g., size of hex-meshable regions and resulting hex mesh quality). When all-hex meshing is not feasible, the agent assists in producing hybrid meshes—prioritizing hex in critical regions and transitioning to tetrahedral elements (tets) elsewhere—maintaining fidelity while ensuring robustness. The overarching objective is to replace manual, heuristics-based decomposition with data-driven, reproducible automation, cutting meshing turnaround time by orders of magnitude. We anticipate direct impact on simulation workflows through intelligent, scalable decomposition of complex CAD models into hex-meshable subdomains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Photon-mediated entanglement scheme between a ZnO semiconductor defect and a trapped Yb ion

We propose an optical scheme to generate an entangled state between a trapped ion and a solid state donor qubit through which-path erasure of identical photons emitted from the two systems. The proposed scheme leverages the similar transition frequencies between In donor bound excitons in ZnO and the 2 P 1/2 to 2 S 1/2 transition in Yb+. The lifetime of the relevant ionic state is longer than that of the ZnO system by a factor of 6, leading to a mismatch in the temporal profiles of emitted photons. A detuned cavity-assisted Raman scheme weakly excites the donor with a shaped laser pulse to generate photons with a 0.99 temporal overlap to the Yb+ emission and partially shift the emission of the defect toward the Yb+ transition. Here, the remaining photon shift is accomplished via the dc Stark effect. We show that an entanglement rate of 2.1 × 10 4 s –1 and an entanglement fidelity of 94% can be attained using a weak excitation scheme with reasonable parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

A multiscale packed-bed reactor model for sustainable ethylene production via chemical looping oxidative coupling of methane

The rising global warming concerns and shale gas discovery have prompted research in the direction of greenhouse gas (GHG), such as methane, reduction and conversion. Oxidative coupling of methane (OCM) offers a pathway to low carbon-intense valorization of methane while producing ethylene, a chemical regarded as central to the petrochemical industry. Even after decades of OCM discovery, researchers keep understanding the process and underlying chemical reactions in a pursuit to achieve industrial viability for OCM. Here, in general, OCM suffers from low C 2 selectivity, yield and reactor temperature runaways due to highly exothermic nature of its reactions. Computational Fluid Dynamics (CFD) tools help analyze spatial gradients within the reactor to deeply understand the diffusion of species, mass and heat transfer phenomena. Furthermore, challenges associated with scaling up such as hot spot formation and parametric sensitivity can be addressed without having to expend on costly experiments. The current paper presents a multiscale packed-bed reactor CFD model coupled with a chemical kinetic model for the chemical looping OCM. The CFD model includes two scales i.e., macroscale for catalyst bed and microscale for individual pellets. Moreover, a chemical kinetic model based on 10 gas-phase reactions is integrated with the CFD model. An additional surface reaction for the formation of gas-phase oxygen from catalyst surface is added to account for the absence of feed oxygen. The model is calibrated against experimental results. The calibrated model captures trends in CH 4 conversion, C 2 selectivity and C 2 yield within a ± 4.35 % range across a temperature range of 700-900 °C. Moreover, model fidelity is evaluated by varying key computational parameters such as mesh resolution and time step size. The model is also verified by varying the inlet methane concentration and the gas hourly space velocity (GHSV) and comparing the results with literature. A sensitivity analysis and scale-up of the current model is undergoing.

Chemical looping↗
DOE OSTI2024

Economic dispatch of offshore renewable energy resources for islanded communities with optimal storage sizing

Coastal or isolated microgrids depend on diesel generators and could benefit from renewable energy resources, especially offshore wind and wave energy. Integrating these resources into microgrids is complicated by their high intermittency, which requires optimal economic dispatch to effectively evaluate. This study considers three coastal or islanded sites, and uses mid-fidelity models of wind and wave energy technologies, and local demand data to solve the optimal economic dispatch problem. An optimal storage sizing method is developed that finds the smallest capacity of energy storage required to meet the microgrid load during each season. The storage capacity decreases by a factor of two at most when adding wave energy converters to a system. Adding wave energy converters to a farm decreases cost by about 30%. Furthermore, the required storage size varies by two to three times from summer to winter. Compared with the state-of-the-art approaches that often overlook realistic offshore renewable energy technology in microgrid economic dispatch and optimal storage sizing, the proposed solution introduced in this study allows for better site selection, microgrid design, converter selection, and storage sizing considerations for isolated microgrids.

16 TIDAL AND WAVE POWER↗
DOE OSTI2024

Cosmological constraints from density-split clustering in the BOSS CMASS galaxy sample

We present a clustering analysis of the BOSS DR12 CMASS galaxy sample, combining measurements of the galaxy two-point correlation function and density-split clustering down to a scale of $1 \, h^{-1}\, \text{Mpc}$. Our theoretical framework is based on emulators trained on high-fidelity mock galaxy catalogues that forward model the cosmological dependence of the clustering statistics within an extended-ΛCDM framework, including redshift-space and Alcock–Paczynski distortions. Our base-ΛCDM analysis finds ω cdm = 0.1201 ± 0.0022, σ 8 = 0.792 ± 0.034, and n s = 0.970 ± 0.018, corresponding to fσ 8 = 0.462 ± 0.020 at z ≈ 0.525, which is in agreement with Planck 2018 predictions and various clustering studies in the literature. We test single-parameter extensions to base-ΛCDM, varying the running of the spectral index, the dark energy equation of state, and the density of mass-less relic neutrinos, finding no compelling evidence for deviations from the base model. We model the galaxy–halo connection using a halo occupation distribution framework, finding signatures of environment-based assembly bias in the data. We validate our pipeline against mock catalogues that match the clustering and selection properties of CMASS, showing that we can recover unbiased cosmological constraints even with a volume 84 times larger than the one used in this study.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

High-luminosity meV-resolution single-shot hard X-ray spectrograph for cavity-based X-ray free-electron lasers

Cavity-based X-ray free-electron lasers (CBXFELs) represent a possible realization of fully coherent hard X-ray sources having high spectral brilliance along with a narrow spectral bandwidth of ∼1–50 meV, a high repetition pulse rate of ∼1 MHz, and good stability. A diagnostic tool is required to measure CBXFEL spectra with meV resolution and high luminosity on a shot-to-shot basis. We have designed a high-luminosity single-shot hard X-ray spectrograph that images 9.831 keV X-rays in a ∼200 meV spectral window with a spectral resolution of a few meV. The spectrograph is designed around angular dispersion of X-rays in Bragg diffraction from crystals. It operates close to design specifications, exhibiting a linear dispersion rate of ∼1.4 µm meV −1 and a ∼200 meV window of high-fidelity spectral imaging. The experimentally demonstrated spectral resolution is ∼20 meV; this resolution is twice as low as expected from theory primarily because the spectrograph is highly sensitive to crystal angular instabilities. The experiment was performed at the bending magnet X-ray optics testing beamline 1-BM at the Advanced Photon Source.

Bragg diffraction↗
DOE OSTI2024

Learnability Transitions in Monitored Quantum Dynamics via Eavesdropper’s Classical Shadows

Monitored quantum dynamics—unitary evolution interspersed with measurements—has recently emerged as a rich domain for phase structure in quantum many-body systems away from equilibrium. Here we study monitored dynamics from the point of view of an eavesdropper who has access to the classical measurement outcomes, but not to the quantum many-body system. We show that a measure of information flow from the quantum system to the classical measurement record—the —undergoes a phase transition in correspondence with the measurement-induced phase transition (MIPT). This transition determines the eavesdropper’s (in)ability to learn properties of an unknown initial quantum state of the system, given a complete classical description of the monitored dynamics and arbitrary classical computational resources. We make this learnability transition concrete by defining classical shadow protocols that the eavesdropper may apply to this problem, and show that the MIPT manifests as a transition in the sample complexity of various shadow-estimation tasks, which become harder in the low-measurement phase. We focus on three applications of interest: Pauli expectation values (where we find the MIPT appears as a point of optimal learnability for typical Pauli operators), many-body fidelity, and global charge in U ( 1 ) -symmetric dynamics. Our work unifies different manifestations of the MIPT under the umbrella of and gives this notion a general operational meaning via classical shadows. Published by the American Physical Society 2024

Physics↗
DOE OSTI2025

Validation of Pronghorn for Natural-Circulation Molten Salt Loops

This paper presents the development and validation of a high-fidelity thermal-hydraulic model of a molten salt natural circulation flow loop, designed for integration within a digital twin framework. The study evaluates the performance of Idaho National Laboratory’s Pronghorn against experimental data from Texas A&M University Molten Salt Flow Loop (MSFL) four Hitec-salt test benchmark data. Natural circulation of high-Prandtl-number fluids exhibits complex, counter-intuitive flow patterns that make pointwise thermocouple readings unreliable. Experimental work at TAMU’s MSFL provides benchmark data, including flow visualization at a test-section and centerline steady-state temperature measurements along the loop. Validation includes four single-phase natural circulation test cases with Hitec salt. Key metrics include flow profile agreement and steady-state temperature accuracy. Pronghorn results for two-dimensional single-phase agree qualitatively with the experimental flow profile. This paper illustrates the importance of Computational Fluid Dynamics (CFD) in elucidating the behavior of high-Prandtl-number thermal-hydraulics, along with how misleading centerline temperature measurements can be. Pronghorn reproduces the axial and radial stratification that makes single thermocouple readings unreliable. Future research will focus on reduced-order modeling techniques to enable rapid simulation suitable for real-time digital twin applications. The validated cases provide a basis for developing reduced-order surrogates aimed at real-time digital-twin applications.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

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↗