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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Overview of IMPACT Data Acquisition System and Data Reduction Process

This report documents the development of the data acquisition system (DAS) and data reduction methodologies for the Irradiated Material Property Accelerated Characterization Test (IMPACT) experiment at the Advanced Test Reactor (ATR). The IMPACT experiment is designed to enable in-pile measurement of thermal conductivity in metallic nuclear fuels, specifically U-10Zr, using an instrumented thermal conductivity probe. The DAS supports both passive temperature monitoring and active thermal interrogation of the probe through controlled AC and DC excitation. Significant modifications to laboratory-scale systems were required to accommodate the higher resistance paths associated with the in-pile application. Custom electronics and relay-controlled measurement sequencing were developed to enable the measurement and sufficient power delivery to the sensing region. A reduced-order, axisymmetric thermal model based on the thermal quadrupoles method is presented to support data interpretation. This model enables efficient evaluation of transient heat transfer behavior and facilitates solution of the inverse problem required to extract thermal properties from measured signals. Multiple boundary condition formulations are discussed to address varying experimental time scales and geometries. Additionally, machine learning techniques are introduced to support data reduction and improve confidence in inverse solutions. Convolutional neural networks are applied to identify the presence of gas gaps and other evolving geometric features that significantly impact thermal response during irradiation. These efforts contribute to the broader integration of digital twin frameworks and real-time modeling capabilities within the Advanced Fuels Campaign.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2026

Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling as Catalysts for Next-Generation Breakthroughs

The Presidential Symposium (PRES) at the 2025 Fall Meeting, hosted by the President’s Office and Energy and Fuels Division, American Chemical Society (ACS) in Washington, DC, brought together a diverse group of chemists, engineers, and materials scientists working in battery materials & systems, automation and artificial intelligence from academia, industry, and national laboratories. The accelerating demand for high-performance, scalable, and sustainable energy storage has catalyzed a paradigm shift in how materials are dis-covered, devices are engineered, and systems are optimized. This Presidential Symposium, entitled “Revolutionizing Energy Storage: AI, Automation, and Advanced Modeling Driving Next-Gen Breakthroughs”, brings together global leaders to unveil transformative strategies anchored in the AAA framework: Artificial Intelligence, Automation, and Advanced Modeling. Artificial Intelligence is redefining the frontiers of energy storage by enabling predictive design, real-time optimization, and intelligent control across diverse chemistries and architectures. Automation is streamlining the synthesis, characterization, and testing of battery materials, dramatically accelerating innovation cycles and unlocking scalable solutions for grid and mobility applications. Advanced Modeling, spanning atomic to system-level scales, provides unprecedented insight into electrochemical dynamics, degradation pathways, and thermal behavior, particularly when coupled with physics-informed machine learning and digital twin technologies. Digital twins, in turn, leverage the AAA framework by integrating real-time data, physics-based models, and AI predictions into dynamic virtual replicas, enabling proactive diagnostics, optimization, and system resilience. Together, these synergistic pillars are not only re-shaping the scientific landscape but also forging a new era of reproducible, data-driven, and resilient energy storage innovation. In conclusion, this symposium marks a pivotal moment in the convergence of computational intelligence and experimental rigor, charting the course for next-generation breakthroughs in lithium-ion, solid-state, and flow battery technologies.

Artificial Intelligence (AI)↗
DOE OSTI2025

The Emergence and Promise of Functional Chemogeography of Organic Matter

Organisms in ecosystems continuously release a myriad of organic matter molecules that undergo microbial and abiotic transformation, processes that critically influence carbon storage and climate feedbacks. Yet, a systematic understanding of what determines the transformation and persistence of organic matter across spatiotemporal scales remains elusive. We propose an emerging framework, termed “functional chemogeography,” to understand transformation and persistence of organic matter based on the chemical traits of molecules. This framework extends beyond a sole focus on intrinsic traits, which remain relatively constant across spatiotemporal scales, to emphasize extrinsic traits such as biochemical transformations and environmental responses, which vary spatiotemporally and are shaped by both intrinsic traits and the environment. When upscaled to the assemblage level using functional diversity indices, these extrinsic traits reveal a significant, and in some cases superior, capacity than intrinsic traits to explain biogeochemical processes, as demonstrated through a case study of dissolved organic matter in China's lakes. In conclusion, by integrating trait-based perspectives into predictive models, this framework helps bridge chemical complexity with ecosystem biogeochemistry, thereby advancing our ability to predict the fate of global organic carbon under environmental change.

chemical traits↗
DOE OSTI2026

A generative machine learning model for designing metal hydrides applied to hydrogen storage

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized hydrides, which constrains the discovery of optimal candidates. This work presents a framework that integrates causal discovery with a lightweight generative machine learning model to generate novel metal hydride candidates that may not exist in current databases. Using a dataset of 450 samples (270 training, 90 validation, and 90 testing), the model generates 1000 candidates. After ranking and filtering, six previously unreported chemical formulas and crystal structures are identified, four of which are validated by density functional theory simulations and show strong potential for future experimental investigation. Overall, the proposed framework provides a scalable and time-efficient approach for expanding hydrogen storage datasets and accelerating materials discovery.

generative model↗
DOE OSTI2023

Crustal Scale Travel Time Prediction with the SALSA3D Framework and Machine Learning

The SALSA3D project aims to improve our models used in travel time prediction. The current version uses tomographic modeling for propagation through the Earth’s mantle because of the large number (order of millions) of observations of seismic phases which primarily traverse the Earth’s mantle and the ability to pose the travel time problem as a set of linear equations. However, all seismic rays traverse the crust to reach receivers at the surface and therefore models of propagation through the crust are required. Therefore, the primary motivation for this study is to explore how to increase the scope of the SALSA3D project to phases which travel primarily through the crust. In this report, we evaluate new, machine learning based and physics-based methods to model these travel times for integration into the SALSA3D framework. Our results suggest that using our existing physics-based travel time tomography method is a viable approach for the regional to global scale, but better predictive capabilities can be achieved through a neural network trained on the region of interest for near-regional offsets. We suggest future iterations of SALSA3D should incorporate machine learning tools such as Physics-Informed Neural Networks or Bayesian Neural Networks.

58 GEOSCIENCES↗
DOE OSTI2022

Progress Towards a Predictive Eagle Behavior and Risk Modeling Framework: Overview and Recent Validation Efforts

This presentation summarizes progress to date of the U.S. Department of Energy project, "Development of a computational framework for modeling golden eagles (Aquila chrysaetos) near wind farms," which focuses on stochastic behavioral modeling of soaring raptors across landscape, facility, and turbine spatiotemporal scales. This publicly available, open-source modeling framework includes behavioral models based on three different underlying principles: energy minimization at landscape scale, behavioral heuristics at landscape-facility scale, and data-driven behaviors at the facility-micro-scale. We will briefly overview the key advancements in the behavioral modeling state of the art, which leverages multiple high-resolution telemetry data sources combined with high-fidelity atmospheric flow modeling insights. We then present preliminary results from a validation study in Altamont, California. This new study involves a novel application of the Stochastic Soaring Raptor Simulator (SSRS), in a new geographic locale, to understand facility scale eagle movement patterns over time scales representative of a wind project's lifetime. For this desktop analysis (that does not depend on any high-performance computing resources), SSRS simultaneously considers a variety of wind conditions and eagle approach vectors toward a project site of interest. This work demonstrates the integration of publicly available landscape-scale atmospheric datasets, our recently improved engineering updraft models (see presentation from Thedin et al.), and our energy minimization behavioral models within the SSRS framework. While we only present results from a single behavioral model, the integration of these three modeling components forms the foundation for our more sophisticated behavioral models (see presentations from Brandes et al., Sandhu et al.) that are under active development. Results are presented in the form of presence maps, which may be applied to estimate risk to wildlife, augment ground survey data, inform wind-plant operations, or incorporated into wind-plant designs.

agent-based modeling↗
DOE OSTI2020

Optimal Efficiency and Operational Cost Savings: A Framework for Automated Rooftop PV Placement

Residential energy consumers are charged based on a utility rate structure, such as net metering or feed-in tariff. To lower consumers' electricity bills, expensive batteries are deployed to reduce the electricity fed from the grid during peak hours. However, strategic photovoltaic (PV) panel placement enables the reduction of operational energy cost while considering the spatial feasibility and efficiency for hosting rooftop PV. In this paper, we present a framework to automatically identify the optimal location of rooftop PV panels on residential buildings. Our framework integrates multiple workflows, including energy and environmental simulation, parametric modeling, and optimization to identify the ideal location of PV panels to balance the demand and supply at a building and community scale. These workflows are linked using the Grasshopper plug-in for Rhinoceros CAD software. The framework includes two different workflows, each satisfying a target for optimal PV placement: (a) maximizing PV panel efficiency, where users aim to maximize energy generation, and (b) minimizing operational energy cost, where "best'' panels are selected considering utility rates for operational energy cost. Our framework is demonstrated in a residential community in Fort Collins, Colorado, to generate the optimal PV placement for each of the two aforementioned targets. Results from the two workflows are compared to illustrate the effect of PV location and orientation on solar energy production efficiency and operational energy cost. The developed workflows are introduced as tools within the Grasshopper plug-in to investigate the solar potential of rooftop PV panels while taking into account factors such as contextual shading, utility rate structures, and buildings' energy demand profiles.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

CALPHAD-based ICME design of single-step aging to enhance mechanical strength of WAAM Haynes 282

To match the strength of wire-arc additive manufactured Haynes 282 to its wrought counterpart via a single-step aging heat treatment, the CALPHAD (Calculation of Phase Diagrams) method is integrated with physics-based process-structure-property models and experimental validation. The integrated computational materials engineering (ICME) framework simulates the effects of aging on γ′ and M 23 C 6 precipitation and the resulting yield strength. To improve simulation reliability, the interfacial energies between γ/γ′ and γ/M 23 C 6 carbides were estimated by comparison with precipitation kinetic modeling and measured precipitate sizes. γ′ and M23C6 were found to precipitate simultaneously between 640 and 860 °C, producing microstructures similar to those produced by two-step aging. The optimal γ′ size for peak yield stress was calculated to be 20–23 nm. WAAM Haynes 282 aged at 780 °C for 50 h exceeded the mechanical performance of its wrought counterpart subjected to two-step aging, though desired properties can also be achieved at 800 °C for 16 h or less. The error in yield strength is less than 20 MPa, demonstrating good agreement between the modeling framework and experiments. Creep studies showed that WAAM Haynes 282 exceeded the calculated rupture time, reaching 481 h. This proposed methodology can accelerate the design of aging heat treatments for any γ′-strengthened nickel-base alloy, minimizing the resources required for trial-and-error experiments.

CALPHAD↗
NASA NTRS2025

Integrating the Interconnections Between Groundwater and Land Surface Processes Through the Coupled NASA Land Information System and ParFlow Environment

Understanding the interactions between the atmosphere, the land, and the subsurface is fundamental to hydrology and is critical for a better assessment of the impacts of climate change and human management on hydrological systems. However, many land surface models simplify the subsurface hydrology and thereby these interactions. In this study, we couple the land surface model Noah-MP included in the NASA Land Information System (LIS) with the integrated hydrologic model ParFlow (ParFlow-LIS) using the Earth System Modeling Framework (ESMF) and the National United Operational Prediction Capability (NUOPC). This coupling improves the simulation of water and energy cycle processes by adding the three-dimensional variably saturated and heterogeneous flow in the subsurface using sophisticated and nonlinear physics-based equations as well as the advances in satellite remote sensing-based data assimilation of the land surface, thereby benefiting the integrated hydrologic modeling and data assimilation community. We use the High Plains aquifer, located in the central United States, as a testbed to evaluate the coupled ParFlow-LIS system. The new ParFlow-LIS system accounts for the effects of topographically driven flows on the land surface, producing more fine-scale patterns of land surface states and fluxes than standalone LIS. In addition, ParFlow-LIS enables the consideration of the effect of subsurface water storage on evapotranspiration. This is particularly important in areas and times with dry soils, such as during drought conditions or in the presence of a cone of depression due to pumping.

land surface modeling↗
DOE OSTI2020

Integrated Resource Supply-Demand-Routing Model for the COVID-19 Crisis

As part of the Department of Energy response to the novel coronavirus disease (COVID-19) pandemic of 2020, a modeling effort was sponsored by the DOE Office of Science. Through this effort, an integrated planning framework was developed whose capabilities were demonstrated with the combination of a treatment resource demand model and an optimization model for routing supplies. This report documents this framework and models, and an application involving ventilator demands and supplies in the continental United States. The goal of this application is to test the feasibility of implementing nationwide ventilator sharing in response to the COVID-19 crisis. Multiple scenarios were run using different combinations of forecasted and observed patient streams, and it is demonstrated that using a "worst-case forecast for planning may be preferable to best mitigate supply-demand risks in an uncertain future. There is also a brief discussion of model uncertainty and its implications for the results.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1989

Performance evaluation of automated manufacturing systems using generalized stochastic Petri Nets

The main objective of this research is to develop a generic modeling methodology with a flexible and modular framework to aid in the design and performance evaluation of integrated manufacturing systems using a unified model. After a thorough examination of the available modeling methods, the Petri Net approach was adopted. The concurrent and asynchronous nature of manufacturing systems are easily captured by Petri Net models. Three basic modules were developed: machine, buffer, and Decision Making Unit. The machine and buffer modules are used for modeling transfer lines and production networks. The Decision Making Unit models the functions of a computer node in a complex Decision Making Unit Architecture. The underlying model is a Generalized Stochastic Petri Net (GSPN) that can be used for performance evaluation and structural analysis. GSPN's were chosen because they help manage the complexity of modeling large manufacturing systems. There is no need to enumerate all the possible states of the Markov Chain since they are automatically generated from the GSPN model.

Al-Jaar, Robert Y.↗
DOE OSTI2025

Dual‐Transformer Deep Learning Framework for Seasonal Forecasting of Great Lakes Water Levels

Abstract The Great Lakes of North America form one of the largest freshwater systems on Earth, and their lake‐wide average water levels (lake levels) can fluctuate by more than 0.5 m on a seasonal scale. These fluctuations pose substantial challenges for coastal resilience, flood risk management, and navigation planning. Accurate seasonal forecasting of lake levels using traditional mechanistic models is challenging due to the complex physical mechanisms and coupled hydroclimatic processes involved. Recently, deep learning has gained prominence in geoscience applications for its ability to recognize intricate patterns within multiphysical data sets. Here, we introduce a novel Dual‐Transformer deep learning framework, tested on the Great Lakes. This architecture integrates two modified Transformer models: the Prophet, which predicts underlying trends, and the Critic, which refines the Prophet's predictions. The final lake level prediction is derived by weighting the outputs of both models through a multi‐layer perceptron, jointly trained with the Prophet and Critic to enhance overall accuracy. Our results demonstrate that the innovative learning framework achieves the highest prediction accuracy compared to established deep learning models when using identical input features. It attains a root mean square error of 4–7 cm in predicting lake levels up to 6 months in advance across the lakes. Additionally, the Dual‐Transformer model runs six orders of magnitude faster than conventional mechanistic models, producing results in less than one second on a typical personal computer. These findings suggest that our deep learning framework has strong potential to advance lake level prediction and carries important implications for water management and disaster mitigation, thereby enhancing the quality of life in coastal regions.

Chen, Yi [Great Lakes Research Center Michigan Tec↗
DOE OSTI2025

Development of Automated Atom Probe Tomography capability to study the influence of applied voltage and laser power on the final apparent composition of the analyzed specimen

This study presents the development and implementation of an autonomous Bayesian optimization (BO) framework for controlling and optimizing experimental parameters in Atom Probe Tomography (APT). Using commercial silicon needle samples as a benchmark system, we demonstrate that BO can efficiently navigate the complex parameter space of voltage and laser power to achieve target charge state ratios (specifically Si + /(Si + +Si 2+ )) with minimal experimental evaluations. Our implementation integrates Gaussian Process modeling with the CAMECA atom probe control framework, enabling autonomous adjustment of experimental conditions in real-time. Results show that the algorithm successfully converges to target ratios under different scenarios: maintaining a reference ratio, increasing the ratio (favoring Si 1+ ), and decreasing the ratio (favoring Si 2+ ). The system adapts to specimen evolution during analysis, compensating for changes in apex geometry while maintaining optimization targets. This work establishes a proof of concept for AI-driven optimization in APT, addressing the traditional challenges of manual parameter tuning and paving the way for applications to more complex materials where compositional accuracy is critical.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Coupling of regional geophysics and local soil-structure models in the EQSIM fault-to-structure earthquake simulation framework

Accurate understanding and quantification of the risk to critical infrastructure posed by future large earthquakes continues to be a very challenging problem. Earthquake phenomena are quite complex and traditional approaches to predicting ground motions for future earthquake events have historically been empirically based whereby measured ground motion data from historical earthquakes are homogenized into a common data set and the ground motions for future postulated earthquakes are probabilistically derived based on the historical observations. This procedure has recognized significant limitations, principally due to the fact that earthquake ground motions tend to be dictated by the particular earthquake fault rupture and geologic conditions at a given site and are thus very site-specific. Historical earthquakes recorded at different locations are often only marginally representative. There has been strong and increasing interest in utilizing large-scale, physics-based regional simulations to advance the ability to accurately predict ground motions and associated infrastructure response. However, the computational requirements for simulations at frequencies of engineering interest have proven a major barrier to employing regional scale simulations. In a U.S. Department of Energy Exascale Computing Initiative project, the EQSIM application development is underway to create a framework for fault-to-structure simulations. This framework is being prepared to exploit emerging exascale platforms in order to overcome computational limitations. This article presents the essential methodology and computational workflow employed in EQSIM to couple regional-scale geophysics models with local soil-structure models to achieve a fully integrated, complete fault-to-structure simulation framework. Here, the computational workflow, accuracy and performance of the coupling methodology are illustrated through example fault-to-structure simulations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Incorporating JULES into NASA's Land Information System (LIS) and Investigations of Land-Atmosphere Coupling

NASA's Land Information System (LIS; lis.gsfc.nasa.gov) is a flexible land surface modeling and data assimilation framework developed over the past decade with the goal of integrating satellite- and ground-based observational data products and advanced land surface modeling techniques to produce optimal fields of land surface states and fluxes. LIS features a high performance and flexible design, and operates on an ensemble of land surface models for extension over user-specified regional or global domains. The extensible interfaces of LIS allow the incorporation of new domains, land surface models (LSMs), land surface parameters, meteorological inputs, data assimilation and optimization algorithms. In addition, LIS has also been demonstrated for parameter estimation and uncertainty estimation, and has been coupled to the Weather Research and Forecasting (WRF) mesoscale model. A visiting fellowship is currently underway to implement JULES into LIS and to undertake some fundamental science on the feedbacks between the land surface and the atmosphere. An overview of the LIS system, features, and sample results will be presented in an effort to engage the community in the potential advantages of LIS-JULES for a range of applications. Ongoing efforts to develop a framework for diagnosing land-atmosphere coupling will also be presented using the suite of LSM and PBL schemes available in LIS and WRF along with observations from the U. S .. Southern Great Plains. This methodology provides a potential pathway to study factors controlling local land-atmosphere coupling (LoCo) using the LIS-WRF system, which will serve as a testbed for future experiments to evaluate coupling diagnostics within the community.

Santanello, Joseph↗
DOE OSTI2025

RSPECT: A PROSPECT-based model incorporating the real structure of rice leaves

Radiative transfer models (RTMs) describe how light is absorbed, scattered, and transmitted within leaves by simulating mechanistic light propagation processes. The PROSPECT model is based on measurable parameters (the leaf biochemical content) and a non-measurable parameter (the leaf anatomical structure represented by the leaf structure parameter (N)). The effect of N on the optical properties of leaves has been investigated through a number of local and global sensitivity analyses. Other studies have directly evaluated the effect of the leaf anatomical structure on spectral reflectance, particularly in the near infrared region. However, the relationship between N and the anatomical structure is unclear. Here, in this study, we leveraged eLeaf, a ray tracing-based 3D rice leaf simulator, to establish relationships between leaf anatomical features and spectral properties, enabling us to replace N in the PROSPECT-4 model with measurable leaf anatomical parameters and develop the RSPECT model. The leaf thickness at minor vein, leaf thickness at bulliform cells, mesophyll thickness at minor vein, and distance between two minor veins could be used to predict N effectively. The RSPECT model achieved spectral simulation accuracy comparable to PROSPECT-4 and was more suitable for parameter inversion of the physical and chemical properties of rice leaves, with relative root mean square errors of 7.4% for chlorophyll content, 5.6% for equivalent water thickness, and 7.5% for dry matter content. In conclusion, RSPECT improves radiative transfer modeling by integrating measurable anatomical features and provides a framework for extending this approach to other vegetation types.

hyperspectral↗
DOE OSTI2021

Initial framework for engineering-scale statistical creep-fatigue modeling

This report describes the integration of new solid and interface-cohesive mechanics systems into MOOSE. The purpose of these new systems is to support the ability of MOOSE to run full-field crystal plasticity finite element method simulations of key material processes in high temperature metallic materials. These simulations could be used to help accurately predict the performance of key high temperature structural materials in future advanced nuclear reactor components. Previous work implemented preliminary versions of many of these systems in MOOSE Apps. The current work reports on their integration into the main MOOSE tensor mechanics module along with associated improvements to the basic formulations and numerical implementations. Finally, the report provides an example of the full-field crystal plasticity simulations now possible in MOOSE, including examples of realistic geometries requiring millions of degrees of freedom to resolve the microstructural features and macroscale geometry.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2014

Agent Based Modeling of Air Carrier Behavior for Evaluation of Technology Equipage and Adoption

As part of ongoing research, the National Aeronautics and Space Administration (NASA) and LMI developed a research framework to assist policymakers in identifying impacts on the U.S. air transportation system (ATS) of potential policies and technology related to the implementation of the Next Generation Air Transportation System (NextGen). This framework, called the Air Transportation System Evolutionary Simulation (ATS-EVOS), integrates multiple models into a single process flow to best simulate responses by U.S. commercial airlines and other ATS stakeholders to NextGen-related policies, and in turn, how those responses impact the ATS. Development of this framework required NASA and LMI to create an agent-based model of airline and passenger behavior. This Airline Evolutionary Simulation (AIRLINE-EVOS) models airline decisions about tactical airfare and schedule adjustments, and strategic decisions related to fleet assignments, market prices, and equipage. AIRLINE-EVOS models its own heterogeneous population of passenger agents that interact with airlines; this interaction allows the model to simulate the cycle of action-reaction as airlines compete with each other and engage passengers. We validated a baseline configuration of AIRLINE-EVOS against Airline Origin and Destination Survey (DB1B) data and subject matter expert opinion, and we verified the ATS-EVOS framework and agent behavior logic through scenario-based experiments. These experiments demonstrated AIRLINE-EVOS's capabilities in responding to an input price shock in fuel prices, and to equipage challenges in a series of analyses based on potential incentive policies for best equipped best served, optimal-wind routing, and traffic management initiative exemption concepts..

Horio, Brant M.↗