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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with pharmaceutical compounds is a pathway to treating COVID-19. Conventional tools, e.g., cryo-electron microscopy and all-atom molecular dynamics (AAMD), do not provide sufficiently high resolution or timescale to capture important dynamics of this molecular machine. Consequently, we develop an innovative workflow that bridges the gap between these resolutions, using mesoscale fluctuating finite element analysis (FFEA) continuum simulations and a hierarchy of AI-methods that continually learn and infer features for maintaining consistency between AAMD and FFEA simulations. We leverage a multi-site distributed workflow manager to orchestrate AI, FFEA, and AAMD jobs, providing optimal resource utilization across HPC centers. Our study provides unprecedented access to study the SARS-CoV-2 RTC machinery, while providing general capability for AI-enabled multi-resolution simulations at scale.

Trifan, Anda↗
DOE OSTI2025

Nondestructive In Operando Imaging of Thin Film Composite Membrane Compaction Enhanced by AI-Based Segmentation

Reverse osmosis (RO) membranes are essential for desalination and water reuse, yet their permeability declines in high-pressure applications due to membrane compaction. This study investigates the structural and functional responses of commercial brackish, seawater, and high-pressure RO membranes at applied pressures up to 120 bar using a multiscale, nondestructive in operando scanning electron microscopy (iSEM) imaging platform. The iSEM technique reveals progressive densification across the composite membrane structure, which correlates with observed declines in water and solute permeance. To quantify these structural changes with greater fidelity, we combined X-ray computed tomography with AI-based segmentation enabling precise analysis of pore size distribution and thickness of the polysulfone support layer. Compared to traditional thresholding, AI segmentation accurately delineates material phases and void spaces, enhancing the reproducibility and resolution of morphological assessments. The results demonstrate that compaction-induced reductions in porosity and thickness strongly impact membrane transport properties. These findings provide mechanistic insights into the compaction behavior of RO membranes and underscore the potential for advanced imaging and AI-driven data analysis to guide the design of next-generation membranes with improved mechanical resilience and operational longevity.

13 HYDRO ENERGY↗
DOE OSTI2022

Machine Intelligence-Centered System for Automated Characterization of Functional Materials and Interfaces

Classic design of experiment relies on a time-intensive workflow that requires planning, data interpretation, and hypothesis building by experienced researchers. Here, in this paper, we describe an integrated, machine-intelligent experimental system which enables simultaneous dynamic tests of electrical, optical, gravimetric, and viscoelastic properties of materials under a programmable dynamic environment. Specially designed software controls the experiment and performs on-the-fly extensive data analysis and dynamic modeling, real-time iterative feedback for dynamic control of experimental conditions, and rapid visualization of experimental results. The system operates with minimal human intervention and enables time-efficient characterization of complex dynamic multifunctional environmental responses of materials with simultaneous data processing and analytics. The system provides a viable platform for artificial intelligence (AI)-centered material characterization, which, when coupled with an AI-controlled synthesis system, could lead to accelerated discovery of multifunctional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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↗
DOE OSTI2026

Flexible AI Models for Grid Resilience

The rapid growth in size and complexity of artificial intelligence (AI) and machine learning (ML) models has led to increased energy demands, posing a threat to the reliability of the existing power grid. This project addresses the challenge of highly intermittent and energy-intensive inference workloads by (1) developing fidelity-adaptive neural networks capable of dynamic response to grid conditions and (2) integrating these networks with power flow simulations to assess their impact on power grid reliability. We will explore both top-down and bottom-up approaches to create hierarchies of submodels that provide a controlled trade-off between power draw and prediction accuracy. The top-down method utilizes NN pruning to reduce a flagship model into progressively smaller, energy-efficient variants. The bottom-up approach employs geometrically principled weight setting strategies to construct depth-efficient models from the ground up. A real-time hardware-in-the-loop (HIL) platform will be developed to simulate a scaled AC power grid, integrating live AI workload power draw and enabling dynamic model switching in response to grid feedback. This work will provide a novel framework for evaluating the impact of flexible AI/ML workloads on grid performance and establish new methodologies for energy-aware computing in data centers. The outcomes will demonstrate that adaptive AI/ML can play a critical role in improving grid stability while advancing NREL's leadership in energy-efficient computing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

An AI-accelerated pathway for reproducible and stable halide perovskites

Halide perovskites (HPs) have remarkable optoelectronic properties, and in the last decade their photovoltaic power conversion efficiency and light-emitting diode efficiency have skyrocketed. Despite the surge in research on these burgeoning materials, two key challenges in the field remain: material irreproducibility and instability. Their behavior is especially dynamic in response to environmental stressors, due to complex interactions with the perovskite crystal lattice. Here, in this review, we survey the latest achievements in HP materials research accomplished with the assistance of artificial intelligence (AI), through the implementation of automated experimentation and machine learning (ML) data analysis. Automated synthesis and characterization tackle problems with material irreproducibility by systematically controlling parameters with very high precision, creating massive datasets, and allowing methodical comparisons from which unbiased conclusions can be drawn. AI can reveal otherwise unnoticed trends, inform future experiments with the highest potential information gain, and forecast future performance. The review concludes with a forward viewpoint of how human-assisted closed-loop laboratories and shared databases allow halide perovskite materials’ processing, properties, and performance to be potentially optimized with AI, accelerating the development of highly reproducible and stable optoelectronic devices.

Hering, Abigail R. [Univ. of California, Davis, CA↗
DOE OSTI2021

Combining artificial intelligence, Earth observations, and climate models to improve predictability of ice-biogeochemistry interactions

Focal Area: Predictive Modeling. We describe how artificial intelligence (AI) can be combined with state-of-the-science Earth system models to better predict future regional climate responses. To demonstrate, we describe a case study in biogeochemical interactions with sea ice. Science Challenge: Biogeochemical models are poorly constrained for high latitude systems. Machine learning methods and edge computing can be combined with Earth system models, such as the Energy Exascale Earth System Model (E3SM), to gain insight into ice-biogeochemical interactions and improve sea ice extent prediction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Direct Measurement of Light Scattering and Quantum State Preservation from Non-Specular Materials [Slides]

Conclusions from Bidirectional Reflectance Distribution Function (BRDF) Measurements: Mirrors are specular and have consistent reflectance over a range of angles. The measured power of the reflected light was consistent for all power meter positions; Kapton had a similar specular response as the mirror (FWHM), but displayed varying power levels for the different power meter positions (much like the Anodized AI and the Solar Cells); The Solar Cells had very high loss consistent with a material that is supposed to absorb light, but still exhibited specular behavior for FWHM; The Anodized AI had the most diffuse (highest FWHM) reflectance and low BRDF amplitude; Also tried to measure the BRDF Aeroglaze (a common satellite coating) but the power meter was not sensitive enough. To the eye, this material seemed very absorbent and any reflection would be very diffuse.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Congestion Management Solutions for Enhanced Distribution System Operations with Aggregated Distribution Grid Resources Providing Grid Services and Market Participation

Microgrids and other aggregations of distribution grid resources (DGRs) are poised to actively participate in electricity markets and provide essential grid services in the coming years. In fact, DGRs already play such a role through behind-the-meter (BTM) demand response programs and small-scale BTM dispatchable generation initiatives. At the same time, the rapid growth of artificial intelligence (AI) and cryptocurrency datacenters imposes significant, often unpredictable, demands on the power distribution system. Aggregated DGRs can serve as flexible resources that help mitigate these pressures by using available transmission and distribution capacity more efficiently, supporting resource adequacy and other reliability services, and providing bridge strategies while long-term transmission infrastructure is being developed. The impacts this activity will have on distribution networks are not fully understood and could present significant challenges for distribution utilities due to capacity constraints and the need for congestion management. Technical issues include reverse power flow, variability and possible degradation of equipment integrity, voltage violations, and customer power quality concerns. These issues will likely intensify as electricity market operators across the United States implement Federal Energy Regulatory Commission Order 2222 over the next few years.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Data Center Cybersecurity, Supply Chain Risk Management, and Emerging Regulation Cohort Summary: Takeaways and Action Plans

This report summarizes the outcomes of the Data Center Cohort under the Department of Energy’s Technical Assistance for Digital Assurance (TADA) initiative, aimed at enhancing grid resilience through cybersecurity, supply chain risk management (SCRM), and Cyber-Informed Engineering (CIE). The cohort engaged 17 organizations across utilities, data center operators, vendors, and technology providers in three sessions combining presentations, discussions, and exercises. Key topics included AI-driven load behavior, cybersecurity vulnerabilities in UPS/BESS and cooling systems, governance gaps at utility–data center boundaries, and supply chain integrity. Five cross-cutting themes emerged: interconnection architecture vulnerabilities, fragmented governance, AI-driven stability risks, lack of regulatory frameworks, and long-term supply chain concerns. Actionable recommendations were developed, including implementing DMZ segmentation, formalizing vendor access agreements, designing AI workload limits, and advancing standards through NERC and state-level programs. These strategies aim to strengthen resilience, clarify responsibilities, and ensure secure integration of data centers into the grid.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Directed Energy Deposition Process Modeling, Validation, and Process-Informed Optimization

The directed energy deposition (DED) process, one of the most popular additive manufacturing techniques in use today, involves various complex physical mechanisms that are not yet well understood. In this regard, computational tools show promise for elucidating the manufacturing process and enabling nondestructive performance evaluations of manufactured parts. To better control and optimize the DED process?thereby improving the manufactured product? the present work develops and demonstrates a novel artificial intelligence (AI)-based process control and optimization technique. Specifically, a geometry-free thermo-mechanical model with adaptive subdomain construction is developed to accurately capture the material?s thermo-mechanical response under cyclical reheating and high cooling rates [1]. The model is demonstrated and validated with experimental measurements, in light of various geometries and processing parameters. Moreover, based on this thermo-mechanical model, a physics-informed reduced-order model is developed to enable quick predictions of the temperature field at every time step. Furthermore, an AI-based controller is developed that can adapt to the ever-changing system states by automatically adjusting the manufacturing process parameters. This entire work is based on the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) [2] and its recent integration with Libtorch (the C++ frontend of PyTorch [3]). The combined development of the adaptive material deposition scheme, thermo-mechanical model, associated reduced-order model, and AI-based process controller carries great potential for improving advanced manufacturing processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Outcomes of HPC User Support using a Science Gateway AI Assistant

High Performance Computing (HPC) is a vital resource for nuclear energy research, facilitating advanced simulations and complex modeling of the quantification and qualification of advanced reactor technology. However, a common gap in knowledge exists around utilizing HPC systems, particularly for nuclear energy researchers unfamiliar with specific HPC systems. A researcher may be well-versed in using one HPC system and understanding its associated processes. Yet, they might struggle when faced with a different HPC system and its unique processes. HPC support staff play a crucial role in addressing these challenges by providing educational resources and assisting users. However, they also face the challenge of maintaining these systems and ensuring they run efficiently for all users, a responsibility that can be challenging to scale effectively with the increasing demand and expansion of HPC systems. This paper addresses this knowledge gap with an artificial intelligence (AI) assistant that offers on-demand, site-specific HPC support for researchers. Idaho National Laboratory (INL) has deployed an AI assistant that is intended to supplement expert HPC support staff and assist nuclear energy researchers. This paper reports on a four-and-a-half-month study evaluating the integration of an AI assistant within a science gateway, with the goal of enhancing existing HPC support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Big Data and AI at DoE's Legacy Sites - 20546

More than 30 years have passed since DOE started the decommissioning of nuclear weapon complexes and the clean-up of soil and groundwater. All the sites have been collecting and archiving soil and groundwater monitoring datasets; particularly contaminant concentration time-series. These datasets provide unparalleled opportunities to understand the system behavior (including more fundamental hydrological and geochemical processes, the response to various perturbations, the long-term trend and environmental decay rate towards the regulatory limit). This understanding is critical for providing multiple lines of evidences that can support site closure. In this study, we explore the machine learning (ML) and artificial intelligence (AI) applications to the long-term soil and groundwater management at DoE's legacy sites. ML can improve our understanding of the subsurface systems, which is critical for long-term monitoring and management of the sites, while AI can automate or support some of decision-making processes (e.g., anomaly detection, monitoring well placements). The particular focuses are to develop general algorithms to: (1) to identify distinct spatiotemporal patterns and to identify several groups that have similar temporal behaviors, using unsupervised clustering methods, (2) identify the different temporal scales of hydrological responses to climate perturbations by time-series analysis, and (3) reduce the number of monitoring wells by identifying the minimum sufficient number of wells to capture the heterogeneity of the groundwater contaminant plume and concentration distribution, using the Gaussian Process model. We demonstrate our methodology at the Savannah River Site F-Area. (authors)

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

AI-driven neutrino diagnostics and radiation-hard beam instrumentation for next-generation neutrino experiments

The Long Baseline Neutrino Facility (LBNF) at Fermilab will deliver a high-intensity, multi-megawatt neutrino beam to the Deep Underground Neutrino Experiment (DUNE), enabling precision tests of the three-neutrino paradigm, CP violation searches, neutrino mass ordering determination, and supernova neutrino studies. To accelerate DUNE’s physics reach and ensure robust beam operations, we propose an integrated AI-driven framework with real-time diagnostics and radiation-hardened instrumentation. At its core is a Real-Time Beam Integrity Monitor using a physics-informed Digital Twin. By reconstructing pion phase space from muon profiles and exploiting magnetic horn optic linearity, it enables spill-by-spill beam correction and flux stabilization. By using this approach, flux-related systematics could be reduced from 5% to 1%, potentially accelerating the discovery of CP violations by four to six years. Complementing this, a US–Japan R&D effort will deploy a LAPPD-based muon monitor in the NuMI beamline. ToF measurements can be acquired with picosecond precision using this radiation-hard system, enhancing sensitivity to horn chromatic effects. Simulations confirm strong response to these effects. ML models predict beam quality and horn current to sub-percent accuracy from muon data, enhancing anomaly detection and stability. This scalable, AI-enabled strategy improves beam fidelity, reduces systematics, and sets a new standard for high-power accelerator operations.

Ganguly, Sudeshna [Fermilab] (ORCID:00000003163482↗
DOE OSTI2025

AI-driven neutrino diagnostics and radiation-hard beam instrumentation for next-generation neutrino experiments

The Long Baseline Neutrino Facility (LBNF) at Fermilab will deliver a high-intensity, multi-megawatt neutrino beam to the Deep Underground Neutrino Experiment (DUNE), enabling precision tests of the three-neutrino paradigm, CP violation searches, neutrino mass ordering determination, and supernova neutrino studies. To accelerate DUNE’s physics reach and ensure robust beam operations, we propose an integrated AI-driven framework with real-time diagnostics and radiation-hardened instrumentation. At its core is a Real-Time Beam Integrity Monitor using a physics-informed Digital Twin. By reconstructing pion phase space from muon profiles and exploiting magnetic horn optic linearity, it enables spill-by-spill beam correction and flux stabilization. By using this approach, flux-related systematics could be reduced from 5% to 1%, potentially accelerating the discovery of CP violations by four to six years. Complementing this, a US–Japan R&D effort will deploy a LAPPD-based muon monitor in the NuMI beamline. ToF measurements can be acquired with picosecond precision using this radiation-hard system, enhancing sensitivity to horn chromatic effects. Simulations confirm strong response to these effects. ML models predict beam quality and horn current to sub-percent accuracy from muon data, enhancing anomaly detection and stability. This scalable, AI-enabled strategy improves beam fidelity, reduces systematics, and sets a new standard for high-power accelerator operations.

Ganguly, Sudeshna [Fermilab] (ORCID:00000003163482↗
DOE OSTI2021

Real-time data reduction at 100 Tbps: Challenge and opportunity for AI-based data reduction for next-generation large-scale nuclear physics collider experiment

The modern large-scale nuclear physics (NP) experiments in high-energy particle colliders utilize streaming-readout electronics to digitize detector response at O(100) Tbps bandwidth. Prominent examples at Brookhaven National Lab (BNL) include the sPHENIX experiment at Relativistic Heavy Ion Collider (RHIC), which is under construction, and the experiments proposed for the Electron-Ion Collider (EIC), planned for the 2030s . One of the main challenges for these streaming readout systems is to manage the data rate with sufficient data reduction in real time so the end-data fit persistent storage for offline analysis, which is typically at O(1000) times smaller and O(100) Gbps. Such data reduction traditionally is achieved via real-time high level triggers, which select and save a small subset of collisions of interest. Although triggering is applicable to high energy collider experiments such as those at the Large Hardron Collider at CERN, it is insufficient for these nuclear physics experiments which study diverse collision topologies. And traditional triggering approach is inefficient to preserve the max information harvested from the operation of colliders that costs O(100)M per year to DOE. Meanwhile, in recent years, ML-based high-throughput data reduction has emerged as a promising approach to efficiently preserve max information for a given space of persistent storage, e.g. via AI data compression, feature extraction, and noise filtering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

AI Scaling Laws for Extremes (AISLE)

Focal Area(s) Using artificial intelligence to understand the physics of hydrologic events across temporal and spatial scales, to assess their representation in climate models, and to predict their response to climate warming. This covers both the prescribed foci of (2) predictive modeling using a hierarchy of models and (3) insight gleaned from complex data.

54 ENVIRONMENTAL SCIENCES↗