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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Self-adaptive weights based on balanced residual decay rate for physics-informed neural networks and deep operator networks

Physics-informed deep learning has emerged as a promising alternative for solving partial differential equations. However, for complex problems, training these networks can still be challenging, often resulting in unsatisfactory accuracy and efficiency. In this work, we demonstrate that the failure of plain physics-informed neural networks arises from the significant discrepancy in the convergence rate of residuals at different training points, where the slowest convergence rate dominates the overall solution convergence. Based on these observations, we propose a pointwise adaptive weighting method that balances the residual decay rate across different training points. The performance of our proposed adaptive weighting method is compared with current state-of-the-art adaptive weighting methods on benchmark problems for both physics-informed neural networks and physics-informed deep operator networks. In conclusion, through extensive numerical results we demonstrate that our proposed approach of balanced residual decay rates offers several advantages, including bounded weights, high prediction accuracy, fast convergence rate, low training uncertainty, low computational cost, and ease of hyperparameter tuning.

Balanced convergence rate↗
DOE OSTI2024

Machine-Learning-Based Mapping and Modeling of Solar Energy with Ultra-High Spatiotemporal Granularity

Despite the rapid growth of solar energy, we still lack a dynamic, high-fidelity database that tracks the spatiotemporal variations of solar PVs and their associated infrastructures across different places at a spatially resolved scale. The absence of such data presents a barrier to various applications such as solar PV growth projection, solar energy integration, solar incentive design, and climate risk assessment. In this project, we aim to bridge this gap by developing AI-based algorithms to extract granular information about solar PV installations and their associated infrastructures (i.e., distribution grids) from widely available unstructured data like remote sensing images and street views. As a result, we have built the Solar Energy Atlas, a fine-grained, large-scale geospatial overlay of distributed solar PVs and distribution grids. On top of it, we have advanced the understanding of solar adoption and distribution grid vulnerability to climate-induced extremes. Our major contributions can be summarized as follow: (1) By developing new AI algorithms, we have built the most comprehensive solar PV spatiotemporal database covering the entire US. This is the first time we obtained the exact GPS locations, size, subtype, and installation year information for rooftop solar PVs across the US. This database can be used for solar PV growth projection, solar energy integration, solar energy policy analysis and design, and spatially-resolved climate risk assessment. (2) Leveraging this database, we have uncovered the socioeconomic driving factors that are correlated with earlier onset of solar adoption and higher saturated adoption levels. We have identified the heterogeneity in the effects of different types of financial incentives on solar adoption and provided implications for tailoring incentive design based on local income levels to promote equitable solar adoption. (3) We have developed a distribution grid GIS mapping algorithm which can obtain granular geospatial and topology information about distribution grids using multi-modal open data, reducing the dependency on hard-to-obtain smart meter data of conventional approaches. It shows effectiveness in both the U.S. and Sub-Saharan Africa. Using this algorithm, we have uncovered the non-uniform vulnerability of distribution grids to wildfires in California in the aspects of undergrounding protection and Distributed Energy Resources (DER) preparedness. This has provided important implications for improving the affordability and equity of grid adaptation approaches. (3) We have made our produced database publicly available and provided user-friendly interface to enable various stakeholders and the general public to interact with the data. We have also integrated the produced data into the Data Commons platform to enable the public to access the data and correlate it with other location-specific characteristics simply using natural language as queries. The impact of our project is three-fold: (1) New algorithms for mapping solar PVs and distribution grids across space and time, which are open source to facilitate researchers and industry; (2) New databases of solar PVs and distribution grids that have been made publicly available for engineering, social, and policy applications; (3) New understandings and actionable insights on the potential approaches to promoting solar adoption and reducing energy infrastructure vulnerabilities. In this report, we start by discussing the project background and motivation (section 5), followed by the overview of project objectives (section 6). Results and discussion for each task are presented in section 7. Significant accomplishments are summarized in section 8. This report will be concluded by discussing the paths forwards (section 9), products (section 10), and team roles (section 11).

14 SOLAR ENERGY↗
DOE OSTI2025

Recent Progress in Solid‐State Lithium Batteries through Cathode Microstructure Engineering

A high‐performance cathode is necessary to realize the great potentials of solid‐state batteries such as high energy density and long cycle life. It is also needed to validate electrolyte performance, which is lacking. Currently, cathodes for solid‐state batteries are thinner and have lower cathode active material content than their lithium‐ion battery counterpart, resulting from insufficient conductivity and limiting the battery energy density. This review article provides an overview of recent development in cathode microstructures and their impact on battery properties, including compatibility between cathode and electrolyte, cathode architecture design, interface engineering, correlation between material properties, cathode processing approaches, and performance, as well as the advanced characterization methods used to understand the above correlations . Some perspectives on future development are shared including utilizing in situ and operando characterization tools to better understand dynamic evolution of the cathode/electrolyte interface, adapting artificial intelligence and machine learning to design and optimize cathode structures. The article is aimed to promote research interest on cathode development and advance solid‐state battery technologies.

cathode engineering↗
DOE OSTI2025

Architectural Approaches for Integrating ADMS and DERMS: Challenges, Comparisons, and Real-World Use Cases

The electrical distribution landscape is rapidly transforming due to the proliferation of distributed energy resources (DERs) such as solar panels, wind turbines, battery storage systems, combined heat and power units, and electric vehicles, introducing variability and uncontrollability that traditional grid operators are ill-equipped to manage. This transformation is further accelerated by advancements in Information and Communication Technology infrastructure that connects control centers with end devices, demanding automation and a deeper understanding of new technologies by utility personnel. Advanced grid control techniques using system-level optimization, Artificial Intelligence, and Machine Learning at the enterprise level and distributed level are evolving to address these issues. There is also an opportunity to utilize the enormous data created by these new DER technologies in the grid. Advanced Distribution Management Systems (ADMS) and Distributed Energy Resource Management Systems (DERMS) are critical in addressing these challenges by automating grid operations and enhancing reliability. Given the relatively recent development of ADMS and DERMS, and the still relatively low level of ADMS and DERMS deployment in the industry, there is a notable deficiency in the comprehensive understanding of the challenges and benefits associated with these new technologies, especially with their complementary natures and integration architectures. This paper aims to bridge the knowledge gap in ADMS and DERMS integration, presenting three distinct integration architectures currently available, and discussing the challenges and benefits of each architecture to guide utilities, industry professionals, and researchers in optimizing grid management and decision-making processes for a resilient and efficient energy future.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Machine learning-driven descriptions of protein dynamics at solid-liquid interfaces

This chapter has described how ML has enabled quantitative analysis of HS-AFM data to discover the physical phenomena governing protein dynamics and ordering at solid-liquid interfaces. The research detailed in this chapter modeled the rotation models of protein nanorods, the discovery of which would otherwise not be possible. By tracking the trajectories of individual protein rods from frame to frame, it was possible to model Brownian type motion and behaviors and Levy-flight dynamics that had not previously been shown. We also described the application of the Python package AtomAI, which has been developed specifically to analyze and extract physical phenomena, providing exemplar code for training an ensemble of deep neural networks to produce the semantic segmentation of AFM data and functions for encoding and decoding local environments. We last described a combinatorial approach to analyze very noisy data with a densely covered substrate where the emergence of order for the protein liquid crystals could be elucidated. By combining the methods from Case 1 and 2, it was possible to obtain the center of mass and angle for each rod in the images and track the assembly of the rods over time into a 2D liquid crystal array on the surface of mica.

protein dynamics, solid-liquid interfaces, atomic ↗
DOE OSTI2024

Anion-derived contact ion pairing as a unifying principle for electrolyte design

Enabling new electrochemical technologies requires systems that can operate under ever-more demanding conditions, and progress in energy storage applications reveals tantalizing opportunities to reimagine electrolyte design for performance at extreme potentials. Here, a common thread among these innovations is the formation of significant populations of contact ion pairs (CIPs) in the electrolyte, regardless of the specific cation chemistry or solvent system. The examples summarized in this review suggest that a set of general electrolyte design rules likely exists, where the purposeful selection of anion chemistry can yield CIP structures with tunable control over reaction thermodynamics, kinetics, and interphase chemistry. Identifying the relevant descriptors for high-performance, anion-derived CIP structures can be achieved utilizing a combined experimental and computational approach, aided by machine learning and artificial intelligence, to more rapidly survey the vast combinatorial space available and to enable a new generation of electrolytes for decarbonized electrochemical processes at scale.

electrochemistry↗
DOE OSTI2024

HTESP (High-throughput electronic structure package): A package for high-throughput ab initio calculations

High-throughput ab initio calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of extensive theoretical data through computations enables data-driven discovery by constructing machine learning and artificial intelligence models to predict novel compounds and forecast their properties. Efficient usage and extraction of data from these existing online material databases can accelerate the next stage materials discovery that targets different and more advanced properties, such as electron–phonon coupling for phonon-mediated superconductivity. However, extracting data from these databases, generating tailored input files for different ab initio calculations, performing such calculations, and analyzing new results can be demanding tasks. Here, in this work, we introduce a software package named “HTESP” (High-Throughput Electronic Structure Package) written in Python and Bash languages, which automates the entire workflow including data extraction, input file generation, calculation submission, result collection and plotting. Our HTESP will help speed up future computational materials discovery processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Envisioning U.S. Climate Predictions and Projections to Meet New Challenges

In the face of a changing climate, the understanding, predictions, and projections of natural and human systems are increasingly crucial to prepare and cope with extremes and cascading hazards, determine unexpected feedbacks and potential tipping points, inform long-term adaptation strategies, and guide mitigation approaches. Increasingly complex socio-economic systems require enhanced predictive information to support advanced practices. Such new predictive challenges drive the need to fully capitalize on ambitious scientific and technological opportunities. These include the unrealized potential for very high-resolution modeling of global-to-local Earth system processes across timescales, reduction of model biases, enhanced integration of human systems and the Earth Systems, better quantification of predictability and uncertainties; expedited science-to-service pathways, and co-production of actionable information with stakeholders. Enabling technological opportunities include exascale computing, advanced data storage, novel observations and powerful data analytics, including artificial intelligence and machine learning. Looking to generate community discussions on how to accelerate progress on U.S. climate predictions and projections, representatives of Federally-funded U.S. modeling groups outline here perspectives on a six-pillar national approach grounded in climate science that builds on the strengths of the U.S. modeling community and agency goals. This calls for an unprecedented level of coordination to capitalize on transformative opportunities, augmenting and complementing current modeling center capabilities and plans to support agency missions. Tangible outcomes include projections with horizontal spatial resolutions finer than 10 km, representing extremes and associated risks in greater detail, reduced model errors, better predictability estimates, and more customized projections to support next generation climate services.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Towards informatics-driven design of nuclear waste forms

Informatics-driven approaches, such as machine learning and sequential experimental design, have shown the potential to drastically impact next-generation materials discovery and design.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Digital Twin Technology for Safety, Security, and Training in Spent Nuclear Fuel Handling

The increasing complexity of spent nuclear fuel handling requires significant resources to ensure safety, security, and personnel training. As nuclear facilities have continued to advance in scale and technology, the integration of digital tools has become indispensable. Among these tools, digital twins, which are virtual models of physical systems, are emerging as invaluable tools for enhancing safety protocols, security measures, and training in the nuclear sector. These models were conceptualized in the Industry 4.0 revolution. Digital twins can process data from physical systems in real time (by using sensors), include multiple code packages to enable simulations of different physics applications, and even implement artificial intelligence or machine learning techniques for advanced data processing. Despite the advantages that digital twins provide, challenges still exist regarding their widespread implementation. For instance, data used by a digital twin must be accurate to ensure that the digital twin is accurately tuned. Furthermore, if insecure digital twins are targeted by hackers, then they can pose serious risks to the security and safety of nuclear facilities.

Digital twins↗
DOE OSTI2024

Challenges and Technology-Driven Opportunities for Safeguarding Microreactors

Nuclear microreactors (MRs) represent a new class of reactors characterized by their compactness, portability, and low power output. These features enable MRs to supply electricity and process heat to remote areas like military bases; inaccessible locations; small grids, such as on islands; or disaster impacted areas. Compared to traditional light water reactors, MRs have a unique set of attributes that need to be considered for the implementation of safeguard strategies. Current safeguard methodologies are reactor technology specific and are employed on large, stationary reactors where there is easy access by safeguards inspectors and where safeguard equipment can be easily installed and retrofitted. While there are numerous benefits to MRs, their compact size, portability, scalability, and operational lifetime create challenges to the traditional safeguard approaches, thus needing novel safeguard strategies. Here, this paper addresses the unique challenges posed by MRs to the international nuclear safeguards regime, including limited human resources, and explores how technology advancements can help mitigate these challenges. Specifically, it examines novel technologies that could contribute to establishing a comprehensive safeguards framework for MRs. These safeguards-enabling technologies encompass safeguards by design, remote sensing and monitoring technologies, applications of artificial intelligence and machine learning algorithms, utilization of digital twins, and system of systems assessments. While each of these safeguards-enabling technologies offers partial solutions to the challenges posed by MRs for the international safeguards regime, none of them alone can entirely address these challenges. Consequently, a combination of the safeguards-enabling technologies outlined in this paper is recommended to establish a robust safeguards regime for MRs.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2026

Regression Analysis with the Directed Infusion of Data

Integrating artificial intelligence and machine learning tools into industry necessitates large-scale collaborative efforts that ensure the robust and accurate execution of downstream analytics such as time series prediction, uncertainty quantification, grid optimization, and condition monitoring. However, concerns related to data privacy pervade the nuclear industry due to the proprietary nature of its data and the possibility of data leakage. Legacy techniques such as encryption often require the explicit transmission of data to trustworthy parties, thereby inviting data leakage concerns. The ideal collaboration scenario avoids the explicit dissemination of data/code while maintaining experimental fidelity, which is currently accomplished using various techniques such as trusted execution environments, homomorphic encryption, differential privacy, and multimatrix masking. These techniques, however, often necessitate a trade-off between trust, efficiency, and utility. This article extends a previously proposed technique called the directed infusion of data (DIOD) that ensures data privacy, allows for scalable obfuscation, and combats the risk of data leakage without compromising utility. The experiments discussed in this article examine a regression-type scenario using DIOD with the goal of preserving the inferential link between two variables. Using the point-kinetics equations, regression experiments compare the performance of a model trained using the original data to that of a model trained using the obfuscated data, which produced identical results. Our claim is further strengthened by an information theoretic proof and experiment, which showed that the inferential content between variables remains the same after obfuscation, thereby avoiding the required communication of the proprietary data.

47 - OTHER INSTRUMENTATION↗
DOE OSTI2026

Realizing the scientific program with polarized ion beams at the future BNL Electron Ion Collider

Polarized ion beams at the Electron Ion Collider (EIC) are essential to address some of the most important open questions at the twenty-first century frontiers of understanding of the fundamental structure of matter. Here, in this work, we summarize the science case and identify polarized 2 H, 3 He, 6 Li, and 7 Li ion beams as critical technology that will enable experiments which address the most important science. Furthermore, we discuss the required ion polarimetry and spin manipulation at the EIC. The current EIC accelerator design is presented. We identify a significant research and development effort across national and international laboratories and universities that is required over about a decade to realize the polarized ion beams and estimate (based on previous experience) that it will require about 20 full-time equivalent (FTE) over 10 years (or a total of about 200 FTE-years) of personnel, including graduate students, postdoctoral researchers, technicians, and engineers. Attracting, educating, and training a new generation of physicists in experimental spin techniques will be essential for the successful realization. Artificial intelligence and machine learning are seen as having significant potential for both acceleration of research and development and amplification of discovery in the optimal realization of this unique quantum technology on a cutting-edge collider. The research and development effort is synergistic with research in atomic physics and fusion energy science.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Agentic artificial intelligence for multistage physics experiments at a large-scale user facility particle accelerator

We present a language-model-driven agentic artificial intelligence (AI) system to autonomously execute multistage physics experiments on a production synchrotron light source. Implemented at the Advanced Light Source particle accelerator, the system translates natural language user prompts into structured execution plans that combine archive data retrieval, control-system channel resolution, automated script generation, controlled machine interaction, and analysis. In a representative machine physics task, we show that preparation time was reduced by 2 orders of magnitude relative to manual scripting even for a system expert, while operator-standard safety constraints were strictly upheld. Core architectural features, plan-first orchestration, bounded tool access, and dynamic capability selection, enable transparent, auditable execution with fully reproducible artifacts. These results establish a blueprint for the safe integration of agentic AI into accelerator experiments and demanding machine physics studies, as well as routine operations, with direct portability across accelerators worldwide and, more broadly, to other large-scale scientific infrastructures.

Accelerator/storage ring control systems↗
DOE OSTI2024

Universal Fourier Attack for Time Series

A wide variety of adversarial attacks have been proposed and explored using image and audio data. These attacks are notoriously easy to generate digitally when the attacker can directly manipulate the input to a model, but are much more difficult to implement in the real world. In this paper we present a universal, time invariant attack for general time series data such that the attack has a frequency spectrum primarily composed of the frequencies present in the original data. The universality of the attack makes it fast and easy to implement as no computation is required to add it to an input, while time invariance is useful for real world deployment. Additionally, the frequency constraint ensures the attack can withstand filtering defenses. We demonstrate the effectiveness of the attack on two different classification tasks through both digital and real world experiments, and show that the attack is robust against common transform-and-compare defense pipelines.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Early Exploration of a Flexible Framework for Efficient Quantum Linear Solvers in Power Systems

The rapid integration of renewable energy resources presents formidable challenges in managing power grids. While advanced computing and machine learning techniques offer some solutions for accelerating grid modeling and simulation, there remain complex problems that classical computers cannot effectively address. Quantum computing, a promising technology, has the potential to fundamentally transform how we manage power systems, especially in scenarios with a higher proportion of renewable energy sources. One critical aspect is solving linear systems of equations, crucial for power system applications like power flow analysis, for which the Harrow-Hassidim-Lloyd (HHL) algorithm is a well-known quantum solution. However, HHL quantum circuits often exhibit excessive depth, making them impractical for current Noisy-Intermediate-Scale-Quantum (NISQ) devices. In this paper, we introduce a versatile framework, powered by NWQSim, that bridges the gap between power system applications and quantum linear solvers available in Qiskit. This framework empowers researchers to efficiently explore power system applications using quantum linear solvers. Through innovative gate fusion strategies, reduced circuit depth, and GPU acceleration, our simulator significantly enhances resource efficiency. Power flow case studies have demonstrated up to a eight-fold speedup compared to Qiskit Aer, all while maintaining comparable levels of accuracy.

quantum computing, Harrow-Hassidim-Lloyd, high-per↗