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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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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets

We present a model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm produces DFBSs suitable for accurate robust DF approximation of 2-particle interactions in mean-field and correlated electronic structures. The algorithm is designed to (a) saturate the OBS product space by a large regularized set of primitive solid-harmonic Gaussian shells with nonuniform distribution of exponents, followed by (b) pruning of the shells according to their contributions to the 2- body energy of a correlated atomic ensemble. Building the DFBS generator model almost exclusively on mathematical and physical principles allows one to limit the number of parameters that control the density fitting error to three, with a single set of parameters sufficient for computations with all basis cardinal numbers, with and without correlation of core electrons, with and without scalar and spin-dependent relativistic effects, spanning almost all of the Periodic Table. Performance assessment included basis sets up to quadruple-ζ quality from several major basis set families, using molecules composed of main-group, d-block, and f-block elements. The resulting DF errors in Hartree−Fock and second-order MP2 energies (with relativistic all-electron treatments, when appropriate) were on the order of 20 and 10 μE h per electron, respectively.

Approximation↗
DOE OSTI2024

Debiasing with Diffusion: Probabilistic Reconstruction of Dark Matter Fields from Galaxies with CAMELS

Abstract Galaxies are biased tracers of the underlying cosmic web, which is dominated by dark matter (DM) components that cannot be directly observed. Galaxy formation simulations can be used to study the relationship between DM density fields and galaxy distributions. However, this relationship can be sensitive to assumptions in cosmology and astrophysical processes embedded in galaxy formation models, which remain uncertain in many aspects. In this work, we develop a diffusion generative model to reconstruct DM fields from galaxies. The diffusion model is trained on the CAMELS simulation suite that contains thousands of state-of-the-art galaxy formation simulations with varying cosmological parameters and subgrid astrophysics. We demonstrate that the diffusion model can predict the unbiased posterior distribution of the underlying DM fields from the given stellar density fields while being able to marginalize over uncertainties in cosmological and astrophysical models. Interestingly, the model generalizes to simulation volumes ≈500 times larger than those it was trained on and across different galaxy formation models. The code for reproducing these results can be found athttps://github.com/victoriaono/variational-diffusion-cdm✎.

Astronomy & Astrophysics↗
DOE OSTI2026

SimLBR: Learning to Detect Fake Images by Learning to Detect Real Images

The rapid advancement of generative models has made the detection of AI-generated images a critical challenge for both research and society. Recent works have shown that most state-of-the-art fake image detection methods overfit to their training data and catastrophically fail when evaluated on curated hard test sets with strong distribution shifts. In this work, we argue that it is more principled to learn a tight decision boundary around the real image distribution and treat the fake category as a sink class. To this end, we propose SimLBR, a simple and efficient framework for fake image detection with Latent Blending Regularization (LBR). Our method significantly improves cross-generator generalization, achieving up to +24.85% accuracy and +69.62% recall on the challenging Chameleon benchmark. SimLBR is also highly efficient, training orders of magnitude faster than existing approaches. Furthermore, we emphasize the need for reliability-oriented evaluation in fake image detection, introducing risk-adjusted metrics and worst-case estimates to better assess model robustness. All the code and models are availabe at: https://github.com/mvrl/SimLBR

Dhakal, Aayush [Washington University, St. Louis]↗
DOE OSTI2025

Comprehensive assessment of deep reinforcement learning approaches for economic dispatch in nuclear-driven microgrids

As the electrical grid integrates more variable renewable energy sources such as wind and solar, the demand for distributed and flexible systems to address this increased variability becomes critical. Nuclear-driven microgrids provide a promising solution by offering stable generation to complement intermittent renewables, ensuring grid reliability and operating efficiency. This paper proposes a recurrent deep reinforcement learning framework for optimal economic dispatch in a nuclear-powered microgrid integrating renewable energy sources, small modular reactors, battery storage systems, and balance-of-plant dynamics. A three-agent control architecture is developed, where demand and renewable energy agents act as forecasters, and a reinforcement learning-based dispatch agent performs real-time energy allocation. A nonlinear programming formulation is first used to generate an optimal baseline for benchmarking. The proposed dispatch controller, based on Proximal Policy Optimization enhanced with Long Short-Term Memory networks, exploits temporal correlations in system dynamics by taking advantage of the time series used as inputs to improve policy robustness under uncertainty. Comparative analysis against established deep reinforcement learning methods, including Proximal Policy Optimization with a feedforward architecture, Soft Actor-Critic, and Twin Delayed Deep Deterministic Policy Gradient, demonstrates superior performance. Numerical results indicate that the proposed controller achieves a 0.39% cost reduction relative to the nonlinear programming benchmark and outperforms other learning-based methods by generating additional revenue of up to 0.35%. All reinforcement learning controllers compute dispatch actions in less than 0.3 s, resulting in a computational speedup of more than three orders of magnitude over the nonlinear programming baseline. The findings of this paper highlight their applicability for real-time operation and control in nuclear-integrated microgrids under volatile operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Data-Informed Synthetic Networks of Water Distribution Systems for Resilience Analysis in Puerto Rico

The increasing potential of infrastructure disruptions calls for high-quality infrastructure models to be used in resilience analysis and decision making. Unfortunately, many utilities and communities do not have access to accurate and detailed models due to a lack of data and resources. Furthermore, security restrictions on sharing infrastructure models present roadblocks to research, analysis, and decision making. Recent advances in the development of synthetic water distribution models provide a potential solution to this problem. There is an opportunity to improve these methods by leveraging incomplete pipe datasets to aid synthetic network generation. To address this gap, we developed a methodology for synthetic network generation that incorporates partial pipe data using a modification of the minimum cost flow algorithm for network generation and pipe sizing. This methodology demonstrates how partial pipe data can be leveraged to improve site-specific synthetic network generation. For the study area of Mayagüez, Puerto Rico, a synthetic model generated using 50% of real pipe data matches the pressure of the validation system with an average error of 23.5 m of head, which improves upon the average error of 31.6 m of head produced by a synthetic model generated using no data of the real pipes. Additionally, synthetic networks are shown to replicate the pressure response under a disruption scenario of the validation network, suggesting potential use in resilience analysis.

resilience analysis↗
DOE OSTI2026

Unalakleet Microgrid Optimization for Tribal Community Resilience

The Unalakleet Microgrid Optimization Project aimed to strengthen the reliability and efficiency of the isolated electric power system that serves the Tribal community of Unalakleet, Alaska. The community relies entirely on a local wind-diesel microgrid, consisting of four 475 kW diesel generators and six 100 kW wind turbines, to provide electricity to approximately 745 residents and Tribal facilities. Because Unalakleet is not on a road system and is located nearly 400 miles from the nearest major power grid, maintaining a resilient and efficient local energy system is critical. The scope of this project included upgrading a portion of the transmission line between the wind farm and the power plant to increase voltage and reduce line losses, along with modernizing the Supervisory Control and Data Acquisition (SCADA) system to improve monitoring, control, and data management of the power system. These upgrades were designed to increase wind energy utilization, reduce diesel fuel consumption by tens of thousands of gallons annually, and improve overall grid stability. By allowing more of the community’s electricity to be supplied by local renewable wind resources, the project was designed to lower operating costs, reduce dependence on imported fuel, and strengthen the long-term resilience of the power system. These improvements represent an important step toward the community’s long-term energy vision of expanding renewable generation, incorporating energy storage, and eventually achieving “diesels-off” operation, where essential Tribal loads are powered primarily by local renewable resources.

17 WIND ENERGY↗
DOE OSTI2025

Modeling distributed energy resource aggregations in security constrained unit commitment and economic dispatch

The Federal Energy Regulatory Commission (FERC) recently issued Order 2222, which requires all wholesale electricity markets in the US to allow distributed energy resources (DERs) to participate in the market as aggregated resources. These DER aggregations may be composed of many individual resources that are offered and dispatched by the market as a single entity. We present here a model of a distributed energy resource aggregator (DERA) that is scheduled by a market operator’s security constrained unit commitment (SCUC) and security constrained economic dispatch (SCED). The DERA model includes constraints for battery energy storage systems (BESSs), demand response resources (DRRs), and a simple distributed energy resource (DER). This paper describes a model for each resource type and presents two methods for the DERA to generate market offer curves: a profit-maximizing optimization to compute cost curves and a direct cost algorithm to determine dispatch costs for each resource and combine into cost curves. Once all participating DERAs are scheduled in SCUC/SCED, the model is then modified to dispatch individual DERs to maximize profit or minimize schedule deviation of the DERAs. A simulation of a representative day illustrates the DERA offers, the scheduled generation, and the DERA dispatch. Findings show the potential for unavoidable schedule deviations due to internal DER constraints and due to economic incentives to deviate from the SCUC/SCED schedules. This highlights the importance of DERA offer construction on market efficiency and system reliability. Novel aspects of our approach include: (1) We consider the asymmetry of price incentives impacting DERAs from the wholesale market compared to those impacting consumers from the retail market, as imposed by current regulations and laws. (2) We model aggregate consumer response through statistically parameterizable utility functions rather than a potentially impractical approach of modeling each individual consumer. (3) We show how to use the DERA operational dispatch model to create offers into the wholesale electricity market. (4) We show how DERAs may fail to meet their scheduled dispatch because the market offer format may not permit them to fully express their operational features such as intertemporal costs and constraints to the market.

aggregations↗
DOE OSTI2024

Analysis of parton distributions in a pion with Bézier parametrizations

We explore the role of parametrizations for nonperturbative QCD functions in global analyses, with a specific application to extending a phenomenological analysis of the parton distribution functions (PDFs) in the charged pion realized in the xFitter fitting framework. The parametrization dependence of PDFs in our pion fits substantially enlarges the uncertainties from the experimental sources estimated in the previous analyses. We systematically explore the parametrization dependence by employing a novel technique to automate generation of polynomial parametrizations for PDFs that makes use of Bézier curves. This technique is implemented in a ++ module that is included in the xFitter program. Our analysis reveals that the sea and gluon distributions in the pion are not well disentangled, even when considering measurements in leading-neutron deep inelastic scattering. For example, the pion PDF solutions with a vanishing gluon and large quark sea are still experimentally allowed, which elevates the importance of ongoing lattice and nonperturbative QCD calculations, together with the planned pion scattering experiments, for conclusive studies of the pion structure. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Flexible dynamic boundary microgrid operation considering network and load unbalances

Flexible microgrids with dynamic boundaries have recently been introduced in the literature. With the ability to reconfigure the topology of the microgrids dynamically through remotely controlled switches, flexible microgrids with dynamic boundaries can further improve the resiliency and energy efficiency of microgrids with distributed energy resources (DERs). This paper focuses on the optimal operation considering one of the predominant characteristics of microgrids and distribution systems – unbalanced networks and loads. In existing literature, balanced modeling of microgrids is more common due to its attractive simplicity. The three-phase power unbalance has not been considered as a constraint on the generation units in a microgrid. Further, negative sequence constraints have also been neglected. In this article, we propose a set of constraints that is specifically related to the capabilities of inverter interfaced resources to supply unbalanced current/power when the microgrid is islanded from the main distribution grid. We incorporate the new set of constraints into two optimization formulations leveraging two convex relaxations of the three-phase power flow equations: mixed-integer linear programming (MILP) and mixed-integer semidefinite programming (MISDP) that optimize the dispatch of controllable switches and DERs in the microgrid. The algorithms are then extended to networked microgrids with grid-forming sources. We test the algorithms on a realistic community microgrid model in Puerto Rico as well as standardized IEEE distribution test feeders. The testing results demonstrate the performance of the proposed algorithms. The MILP is fast and scalable, and the MISDP enforces the negative sequence voltage constraints.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

An implicit solution for Asay foil trajectories generated by separable, sustained-production ejecta source models

We present a simple implicit solution for the time-dependent trajectory of a thin Asay foil ejecta diagnostic for the general case where the impinging ejecta cloud is generated by a source function characterized by an arbitrary (sustained) time dependence and a time-independent (stationary) particle velocity distribution. In the limit that the source function time dependence becomes a delta function, this solution—which is amenable to rapid numerical calculations of arbitrary accuracy—exactly recovers a previously published solution for the special case of instantaneous ejecta production. We also derive simple expressions for the free-surface arrival (catch-up) time as well as the true ejecta areal mass accumulation on the accelerating foil and place bounds on the level of error incurred when applying instant-production mass solutions to a sustained-production trajectory. We demonstrate these solutions with example calculations for hypothetical source functions spanning a wide range of ejecta production durations, velocity distributions, and temporal behaviors. These calculations demonstrate how the foil trajectory is often insensitive to the temporal dependence of the source function, instead being dominated by the velocity distribution. We quantify this insensitivity using a “compatibility score” metric. Under certain conditions, one may capitalize upon this insensitivity to obtain a good approximation of the second integral of the velocity distribution from the observed foil trajectory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Quantum fluctuations in dense plasma simulations

Molecular dynamics (MD) simulations are a powerful tool for modeling warm and hot dense matter. Density functional theory (DFT) MD simulations are often preferred in dense plasmas in order to accurately model quantum electronic structure. However, DFT-MD simulations neglect interaction effects due to fluctuations in excited states. In this work, we present an MD approach that uses excited state method pseudoatoms to run dense plasma simulations with many different core-electron configurations at classical MD speeds. We also allow for transitions between different configurations in our simulations and find that these fluctuations are especially important for highly excited states. Our results suggest that finite configuration lifetimes that are comparable to the inverse ion plasma frequency need to be accounted for in order to accurately model ion distributions in dense plasma simulations. We also demonstrate that excited state fluctuations have a direct impact on ion plasma microfields, generate different plasma microfields for different excitation levels, and thereby induce absorption–emission line shape asymmetries even in steady-state plasmas.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characterization of Temporal Changes of Interfacial Air Voids During Adhesive Curing and Bonding for Adhesively-Bonded Structures

This paper studied the evolution of air voids at the substrate-adhesive interface during the curing and bonding process of an epoxy-based adhesive between two glass substrates due to the sequence of adhesive placement, external pressure, and plasma treatment on substrates for bonding. The experimental results showed that a higher quantity of interfacial voids were generated during adhesive curing when the substrate was attached to the adhesive compared to when the adhesive was applied and distributed on the substrate. Such interfacial voids can be efficiently removed or reduced by applying slight pressure on the bonded structure during adhesive curing, or by leveraging plasma-treated substrates, as less reported in the literature. This work provided practical suggestions for preparing adhesive joints with minimized interfacial air voids to enhance bonding performance, particularly for dissimilar joints such as metal-CFRTP (carbon-fiber-reinforced thermoplastic polymer), as well as combinations with different types of polymer composites.

Qiao, Yao [BATTELLE (PACIFIC NW LAB)] (ORCID:00000↗
DOE OSTI2025

Bipartisan Infrastructure Law (BIL) – Illinois Rare Earth Novel Extraction and Supply (IRENES)

This report presents the physical and chemical characterization of breaker and sorter reject materials sourced from the Prairie State Generation facility, as part of the Illinois Rare Earth Novel Extraction and Supply (IRENES) project. Key analyses include particle size distribution, density, angle of repose, proximate and ultimate composition, mineralogy, and elemental content. Breaker reject material was found to be coarser and higher in ash content (~80%) with lower calorific value, while sorter reject showed finer distribution, lower ash (~68%), and higher carbon and energy content. XRD and XRF analyses confirmed the presence of REE-bearing minerals and relevant oxides, supporting process design and beneficiation strategy development for critical mineral recovery.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

ARCANE Reweighting: A Monte Carlo Technique to Tackle the Negative Weights Problem in Collider Event Generation

Negatively weighted events, which appear in the Monte Carlo (MC) simulation of particle collisions, significantly increases the computational resource requirements of current and future collider experiments. This paper introduces and theoretically discusses an MC technique called ARCANE reweighting for reducing or eliminating negatively weighted events. The technique works by redistributing (via an additive reweighting) the contributions of different pathways within an event generator that lead to the same final event. The technique is exact and does not introduce any biases in the distributions of physical observables. A companion paper demonstrates the technique for a physics example.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

High Penetration Microgrids Providing Grid Stability Using Frequency-Watt Control Presentation

The U.S. grid is rapidly transitioning towards utilizing inverter-based renewable energy resources such as solar, wind, and batteries, reducing the carbon emission footprint.Inverter-based microgrid control architectures remain a critical focus to address power system stability issues in future high penetration markets lacking spinning generation assets. Idaho National Laboratory (INL) is researching an active layered inverter based frequency-Watt control scheme that provides distribution level stability in high-penetration markets where grid inertia is lacking. Hardware in the loop case study was implemented using INL’s Microgrid Testbed to combat scalable frequency deviations ranging from 60 Hz down to 50 Hz initialized by a hydropower model implementing step loads using a 540-kW grid emulator. Our research findings demonstrate the importance of distribution level, inverter-based active frequency-Watt controls utilizing a battery energy storage system (BESS) to provide adequate frequency support at the point of common coupling without major power infrastructure upgrades.

13 HYDRO ENERGY↗
DOE OSTI2024

Evaluation of Radiography for TRISO Buffer Layer Density Measurement

Tristructural isotropic (TRISO) fuel particles consist of a central uranium-bearing kernel and a series of coating layers designed to retain fission products and to ensure fuel performance. Several parameters such as thickness and density must be measured for these coating layers to show that they conform with fuel specifications. Current methods for measuring the density of pyrolytic carbon and silicon carbide layers (liquid gradient density column) and the buffer layer (mercury porosimetry) generate Resource Conservation and Recovery Act (RCRA) radiological-mixed waste. In addition, measurement of buffer and inner pyrolytic carbon layer densities require hot sampling or interrupted coating runs and the mercury porosimetry method used for buffer density measurement only measures the mean buffer density, not the interparticle distribution. A new approach has been evaluated to measure the density of coating layers in TRISO particles based on the dependence of x-ray attenuation in radiographs on material density. This method does not generate RCRA mixed waste, measures density on a particle-by-particle basis, and in principle is capable of measuring the density of all coating layers in a single process. Initial results using thinned TRISO particle sections to evaluate radiography measurement of density as a quality control characterization method are reported herein. In this work, the primary focus is on measurement of the density of the buffer layer; however, with appropriate calibration the method should be applicable to other coating layers. Improvements to the initial method and a full demonstration of the method on the remaining coating layers may be pursued as a future effort.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

A Physical Model Enhanced Data Driven Method for High-Resolution Residential Load Profile Generation

Residential buildings account for significant energy consumption, creating opportunities to offer grid services. As electric utilities seek to implement effective system operation strategies, understanding residential energy consumption patterns becomes essential; However, the time intervals of load profiles measured by utilities' smart meters are typically from 15 minutes to 60 minutes. The low-resolution data make it hard to extract appliance-level load information, which is critical for providing grid services. This paper presents a load profile generator designed to produce synthetic load profiles for residential buildings that emphasizes the importance of accurate representations of realistic energy consumption patterns. The generator takes realistic low-resolution residential load measurements and weather data as inputs, producing 1-minute interval profiles that match the characteristics of the original profiles. Further, this generator can be used to populate load profiles in areas where actual measurements are limited to improve the ability of utilities to analyze their distribution systems. By providing more high-resolution residential building load profiles, this tool supports electric utilities to enhance their residential building load control strategies and improve overall grid stability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Effectiveness of denoising diffusion probabilistic models for fast and high-fidelity whole-event simulation in high-energy heavy-ion experiments

Artificial intelligence (AI) generative models, such as generative adversarial networks (GANs), variational autoencoders, and normalizing flows, have been widely used and studied as efficient alternatives for traditional scientific simulations. However, they have several drawbacks, including training instability and inability to cover the entire data distribution, especially for regions where data are rare. This is particularly challenging for whole-event, full-detector simulations in high-energy heavy-ion experiments, such as sPHENIX at the Relativistic Heavy Ion Collider and Large Hadron Collider experiments, where thousands of particles are produced per event and interact with the detector. This work investigates the effectiveness of denoising diffusion probabilistic models (DDPMs) as an AI-based generative surrogate model for the sPHENIX experiment that includes the heavy-ion event generation and response of the entire calorimeter stack. DDPM performance in sPHENIX simulation data is compared with a popular rival, GANs. Results show that both DDPMs and GANs can reproduce the data distribution where the examples are abundant (low-to-medium calorimeter energies). Nonetheless, DDPMs significantly outperform GANs, especially in high-energy regions where data are rare. Additionally, DDPMs exhibit superior stability compared to GANs. The results are consistent between both central and peripheral centrality heavy-ion collision events. Moreover, DDPMs offer a substantial speedup of approximately a factor of 100 compared to the traditional Geant4 simulation method.

42 ENGINEERING↗