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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Distributed Transient Safety Verification via Robust Control Invariant Sets: A Microgrid Application

Modern safety-critical energy infrastructures are increasingly operated in a hierarchical and modular control framework which allows for limited data exchange between the modules. In this context, it is important for each module to synthesize and communicate constraints on the values of exchanged information in order to assure system-wide safety. To ensure transient safety in inverter-based microgrids, we develop a set invariance-based distributed safety verification algorithm for each inverter module. Applying Nagumo's invariance condition, we construct a robust polynomial optimization problem to jointly search for safety-admissible set of control set-points and design parameters, under allowable disturbances from neighbors. We use sum-of-squares (SOS) programming to solve the verification problem and we perform numerical simulations using grid-forming inverters to illustrate the algorithm.

Bouvier, Jean-Baptiste H.↗
DOE OSTI2025

Probabilistic Deliverability Assessment of Distributed Energy Resources via Scenario-Based AC Optimal Power Flow

As electric grids decarbonize and distributed energy resources (DERs) become increasingly prevalent, interconnection assessments must evolve to reflect operational variability and control flexibility. This paper highlights key modeling limitations observed in practice and reviews approaches for modeling uncertainty. It then introduces a Probabilistic Deliverability Assessment (PDA) framework designed to complement and extend existing procedures. The framework integrates scenario-based AC optimal power flow (AC OPF), corrective dispatch, and optional multi-temporal constraints. Together, these form a structured methodology for quantifying DER utilization, deliverability, and reliability under uncertainty in load, generation, and topology. Outputs include interpretable metrics with confidence intervals that inform siting decisions and evaluate compliance with reliability thresholds across sampled operating conditions. A case study on Puerto Rico’s publicly available bulk power system model demonstrates the framework’s application using minimal input data, consistent with current interconnection practice. Across staged fossil generation retirements, the PDA identifies high-value DER sites and regions requiring additional reactive power support. Results are presented through mean dispatch signals, reliability metrics, and geospatial visualizations, demonstrating how the framework provides transparent, data-driven siting recommendations. The framework’s modular design supports incremental adoption within existing workflows, encouraging broader use of AC OPF in interconnection and planning contexts.

14 SOLAR ENERGY↗
DOE OSTI2022

A Novel Method for Controlling Crud Deposition in Nuclear Reactors Using Optimization Algorithms and Deep Neural Network Based Surrogate Models

This work presents the use of a high-fidelity neural network surrogate model within a Modular Optimization Framework for treatment of crud deposition as a constraint within light-water reactor core loading pattern optimization. The neural network was utilized for the treatment of crud constraints within the context of an advanced genetic algorithm applied to the core design problem. This proof-of-concept study shows that loading pattern optimization aided by a neural network surrogate model can optimize the manner in which crud distributes within a nuclear reactor without impacting operational parameters such as enrichment or cycle length. Several analysis methods were investigated. Analysis found that the surrogate model and genetic algorithm successfully minimized the deviation from a uniform crud distribution against a population of solutions from a reference optimization in which the crud distribution was not optimized. Strong evidence is presented that shows boron deposition in crud can be optimized through the loading pattern. This proof-of-concept study shows that the methods employed provide a powerful tool for mitigating the effects of crud deposition in nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Automating Testing of DUNE Electronics via a Finite State Machine

The Deep Underground Neutrino Experiment (DUNE) is a flagship international collaboration designed to study neutrinos—tiny, nearly massless particles that may hold answers to fundamental questions about the Universe. Fermilab’s Robotic Test Stand (RTS) plays a critical role in ensuring the quality of approximately 50,000 Application-Specific Integrated Circuit (ASIC) chips that will be used in DUNE’s massive liquid argon detectors. These electronics will be inside the cryostat; therefore, they will need to have a high yield of working chips and low noise. To improve the automation and reliability of the RTS, this project focused on designing and implementing a Python-based finite state machine (FSM) to manage chip handling workflows. The FSM was developed as a modular software framework to coordinate robotic arm movements, manage chip tray positions, and monitor system states during testing. Key features include robust error handling routines, a pause/resume system for safe mid-cycle interruptions, and a simulation mode for iterative testing without hardware dependencies. The system was designed to prepare for seamless integration with RTS hardware components such as the robotic arm and vision system. This integration will streamline collaboration and enable efficient deployment of updates across the six institutions performing testing. The outcomes of this internship contribute to Fermilab’s mission to advance high-energy physics and support the DOE’s national goals by directly improving the testing of equipment to be used in DUNE. The project also provided valuable experience in software design and contributing to the success of DUNE.

Kang, Caleb [Fermilab]↗
DOE OSTI2025

Multi-agent AI collaboration for digital twin development and assessment

Developing a digital twin (DT) model involves different steps that encompass formulating requirements, model development, implementation, and assessment with respect to real applications. Human expertise is required to coordinate and implement different steps in the DT development and assessment process. However, certain parts of this process can be automated using artificial intelligence (AI) agents for efficient workflow development. In this work, we test and analyze a multiagent AI collaboration with humans in the loop to automate different elements of the DT development and assessment process. To implement the workflow for multiagent AI DT development and assessment, we use Autogen, a multiagent framework developed by Microsoft. Autogen offers a modular and flexible framework for configuring and designing task-specific multiagent workflows. In this framework, large language models (LLMs) form the core intelligence of the AI agents where the quality and performance of the automated element is governed by the inherent capabilities and knowledge base of the LLM. We use retrieval augmented generation to supplement the LLM with relevant domain-specific information for DT requirement formulation. We illustrate this multiagent workflow using a case study on a thermal energy storage system, focusing on how AI agents can collaborate with humans to expedite and optimize different elements of DT development and assessment process.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

PowerGridworld: A Framework for Multi-Agent Reinforcement Learning in Power Systems: Preprint

We present the PowerGridworld software package to provide users with a light-weight, modular, and customizable framework for creating power systems-focused, multi-agent gym environments that readily integrate with existing training frameworks for reinforcement learning (RL). While many frameworks exist for training multi-agent (MA) RL policies, none exist to rapidly prototype and develop the environments themselves, especially in the context of heterogeneous (composite, multi-device) power systems where power flow solutions are required to define grid-level variables and costs. PowerGridworld is an open-source software package that helps to fill this gap. To highlight PowerGridworld's key features, we present two case studies and demonstrate learning multi-agent RL policies using both OpenAI's MADDPG and RLLib's PPO algorithms where, in both cases, at least some subset of agents incorporate elements of the power flow solution at each time step as part of their reward (negative cost) structures.

MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Distributed Energy Resource (DER) Integration Framework: Regulatory Innovation for DER Compensation and Cost Allocation

Existing regulatory approaches to DER lack the precision and granularity necessary to ensure that DER can continue to scale in a cost-effective manner that is aligned with the public interest. To address this need, with the support of the U.S. Department of Energy’s Office of Electricity, Berkeley Lab and Current Energy Group developed an illustrative regulatory framework. By adopting a technology-neutral and modular approach, the framework enables flexibility and scalability for DER providers, utilities, and regulators. Clear price signals and incentives encourage the provision of valuable grid services, while equitable cost allocation promotes efficient use of distribution capacity and interconnection resources. This approach mirrors traditional ratemaking principles for importing customers and positions DERs as integral components of a dynamic and cost-effective energy future.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

A Modularized Urban Scale Building Energy Modeling Framework Designed with An Open Mind

In recent years, physics-based building energy modeling (BEM) has started being used to evaluate the performance of buildings in the context of connected communities and on an urban scale to study their aggregated energy use, interactions, and impacts on the energy supply infrastructure and environment. The development of urban-scale BEM solutions needs extensive effort. Existing attempts tend to focus on different aspects of BEM on an urban scale, such as collecting as-built building data from different information sources, integrating geometry modeling with geographic information systems (GISs), representing operational and occupancy profiles, automating workflow, processing and visualizing the results, and conducting large-scale simulations. Urban-scale BEM development would benefit from multi-disciplinary research areas and from an open platform to adopt advancements on data sources and tools. For these purposes, this research proposes a modularized bottom-up model creation and simulation framework that is built on the state-of-the-art BEM tools and can accommodate different building stock data. This framework uses a standardized schema to describe building design and operational characteristics, and it can be instantiated from different building survey datasets with heterogeneous structures. The paper demonstrates how thousands of surveyed buildings from the 2012 U.S. Energy Information Administration’s Commercial Buildings Energy Consumption Survey (CBECS) were one-to-one converted to EnergyPlus models through the schema and the model generation process, then simulated with distributed computing, and their results are summarized.

Lei, Xuechen↗
DOE OSTI2019

5G Service Value Chain and Network Slicing Framework using Ecosystem Modeling, Agile Delivery, and User-Story Automation

The 5G technology allows telecommunication operators to provide services beyond data broadband for consumers, employing tailored use-cases for enterprise and vertical markets. As a result, there is an increasing need for a collaborative service development through a de-centralized value-chain, along with new business models and shorter time-to-market. In this paper, a novel, use-case driven framework for a modular 5G service design and delivery is proposed. The framework implements agile and as-a-service principles to provide 5G use-case customers access not only to service usage, but also to design and operation. The framework integrates with the 3rd Generation Partnership Project (3GPP) specifications by mapping network-slicing procedures to the designed ecosystem lifecycle operations. The framework allows for any-technology deployment, utilizing the available foundations for domain-specific automation. A structured collaboration between a 5G operator and a use-case user allows for the customization and improvement of the targeted use-case, where 5G network assets are updated with customer’s vertical components through programmable user-stories. Laboratory testing of a 5G network-slicing for a private-telephony and merchandise-tracking service is performed to validate the effectiveness of the proposed approach for real-world applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Predictive modeling of a subcritical pulverized-coal power plant for optimization: Parameter estimation, validation, and application

As renewable power generation deployment increases, fossil fuel plants are increasingly required to operate more flexibly. Many coal-fired power plants were originally designed to operate at base load and do not operate optimally at partial load. Predictive first-principles plant-wide models can be employed to identify opportunities for flexibility improvements and diagnose low-load operating issues. This paper describes the application of the Institute for the Design of Advanced Energy Systems Integrated Platform (IDAES) to model and optimize flexible power plant operations. The key benefits of using IDAES are that it provides an open-source, fully equation-oriented modeling framework for efficient modular model construction, reuse, and customization, together with a mathematical optimization framework leveraging powerful, state-of-the-art solvers. The process systems engineering workflow from predictive process simulation to parameter estimation, model validation, and plant optimization is applicable to a variety of existing and next-generation energy systems as well as other chemical and environmental processes. Here, to demonstrate this capability, a physics-based, steady-state model was developed to improve full- and part-load performance of the Escalante Generating Station, a 245 MWe (net) subcritical pulverized coal-fired power plant owned and operated by Tri-State Generation and Transmission Association. Specifically, sixty-nine model parameters were simultaneously estimated from several months of operating data enabling prediction of flow rates, temperatures, pressures, and steam quality throughout the plant. The validated model was leveraged by Escalante to reduce the minimum operating load from 90 MW to 50 MW by diagnosing a low-load water-hammer issue, enabling coal usage and emissions reductions during periods of low power demand. Additionally, opportunities for heat rate reduction (i.e., efficiency improvement) through a steeper sliding-pressure approach to load-following and optimization of other boiler operating variables were also identified and quantified. For example, a potential efficiency improvement of 0.7 percentage points was observed at half-load operation.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Automated Generation of Integrated Digital and Spiking Neuromorphic Machine Learning Accelerators

The growing numbers of application areas for artificial intelligence (AI) methods have led to an explosion of domain-specific accelerators that could support every new machine learning (ML) algorithm advancement, clearly highlighting the need for a capability to quickly and automatically transition from algorithm definition to hardware implementation and explore design space along a variety of SWaP (size, weight and Power). The software defined architectures (SODA) synthesizer implements a compiler-based modular infrastructure for the end-to-end generation of machine learning accelerators from high-level frameworks to hardware description language. At the same time, neuromorphic computing, by mimicking how the brain operates, promises to perform artificial intelligence tasks at efficiencies orders of magnitude higher than the current conventional tensor-processing based accelerators, as demonstrated by a variety of specialized designs leveraging Spiking Neural Networks (SNNs). Nevertheless, the mapping of an artificial neural network (ANN) to solutions supporting SNNs is still a non-trivial and very device-specific task, and completely lack the possibility to design hybrid systems that integrate conventional and spiking neural models. In this paper we discuss the support for such an integrated generation leveraging the SODA Synthesizer framework and its modular structure. In particular, we present a new MLIR dialect (part of the SODA frontend) that allows expressing spiking neural network features (e.g., available resources, spiking sequences, analog signal reading, etc.) and illustrate how it enables mapping to Spiking Neurons and deployment to the related specialized hardware (which, in the digital domain, could be generated through the other existing layers of the SODA Synthesizer). We then discuss the opportunities for even deeper integration afforded by the hardware compilation infrastructure, providing a path towards the generation of complex heterogeneous artificial intelligence systems.

Curzel, Serena↗
DOE OSTI2026

Heterogeneous Multilayer Nanopores via Chemically Tuned Dielectric Breakdown for Single‐Molecule Sensing

Solid-state nanopores are powerful platforms for single-molecule sensing, yet their performance is often constrained by fabrication complexity, noise, and limited control over surface properties. Here we report a direct method to fabricate heterogeneous multilayer nanopores using chemically tuned controlled dielectric breakdown (CT-CDB). We integrate hBN, MoS 2 , or graphene atop a silicon nitride membrane to form five distinct bilayer and tri-layer architectures, with bare SiN x nanopore as a control. CT-CDB achieves pore formation reproducibly through material-stacks with high efficiency, good pore size control, and strong yield, validated by various characterizations. Transferrin protein translocation experiments, supported by simulations, reveal that multilayer configurations modulate protein conformations, ionic current blockade and dwell time distributions, reflecting combined effects of membrane type, interfacial chemistry, and local electric field gradients. A supervised machine learning framework is implemented to assist identifying multilayer structure effects embedded in signal signatures, with over 96% accuracy. This work presents a modular and scalable framework for functional nanopore engineering with complex structural integration, thereby expanding the potential of 2D materials in single-molecule sensing applications.

2D materials↗
DOE OSTI2024

Tailorable Multi–Modular Pore–Space–Partitioned Vanadium Metal–Organic Frameworks for Gas Separation

Currently, few porous vanadium metal-organic frameworks (V-MOFs) are known and even fewer are obtainable as single crystals, resulting in limited information on their structures and properties. Here this work demonstrates remarkable promise of V-MOFs by presenting an extensible family of V-MOFs with tailorable pore geometry and properties. The synthesis leverages inter-modular synergy on a tri-modular pore-partitioned platform. New V-MOFs show a broad range of structural features and sorption properties suitable for gas storage and separation applications for C 2 H 2 /CO 2 , C 2 H 6 /C 2 H 4 , and C 3 H 8 /C 3 H 6 . The c/a ratio of the hexagonal cell, a measure of pore shape, is tunable from 0.612 to 1.258. Other tunable properties include pore size from 5.0 to 10.9 Å and surface area from 820 to 2964 m 2 g –1 . With C 2 H 2 /CO 2 selectivity from 3.3 to 11 and high uptake capacity for C 2 H 2 from 65.2 to 182 cm 3 g –1 (298K, 1 bar), an efficient separation is confirmed by breakthrough experiments. The near-record high uptake for C 2 H 6 (166.8 cm 3 g –1 ) contributes to the promise for C 2 H 6 -selective separation of C 2 H 6 /C 2 H 4 . The multi-module pore expansion enables transition from C 3 H 6 -selective to more desirable C 3 H 8 -selective separation with extraordinarily high C 3 H 8 uptake (254.9 cm 3 g –1 ) and high separation potential (1.25 mmol g –1 ) for C 3 H 8 /C 3 H 6 (50:50 v/v) mixture.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Towards Automatic and Agile AI/ML Accelerator Design with End-to-End Synthesis

Domain-specific designs offer greater energy efficiency and performance gain than general-purpose processors. For this reason, modern system-on-chips have a significant portion of their silicon area with custom accelerators. However, designing hardware by hand is laborious and time-consuming, given the large design space and the performance, power, and area constraints that are not realized in the software. Moreover, domain-specific algorithms (e.g., machine learning models) are evolving quickly, challenging the accelerator design further. To address these issues, this paper presents SODA Synthesizer, an automated open-source high-level ML framework to Verilog modular compiler targeting AI/ML Application-Specific Integrated Circuits (ASICs) accelerators. SODA tightly couples the Multi- Level Intermediate Representation (MLIR) compiler infrastructure [24] and open-source HLS approaches. Thus, SODA can support various ML frameworks and algorithms and can perform optimizations that combine specialized architecture templates and conventional HLS to generate the hardware modules. In addition, SODA’s closed-loop design space exploration (DSE) engine allows developers to perform end-to-end design space explorations on different metrics and technology nodes.

Zhang, Jeff↗
DOE OSTI2024

Increased accuracy of multiphysics simulations through flexible execution, transient algorithms, and modular physics

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to MOOSE’s broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. Such improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work described in this report was conducted in direct support of the simulation tools and has already been deployed. The capabilities were implemented in the same order as they are covered in this report: multiple time integrators in the same input file, initial design of framework Components, an input file Application block, extension of NetGen to 3D geometries in MOOSE, and deployment of executors in the multi-system paradigm. These five additions are fundamental capabilities that will be leveraged by many NEAMS applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

RegularizedOptimization.jl: A Julia framework for regularized and nonsmooth optimization

RegularizedOptimization.jl is a Julia package that implements families of quadratic regularization and trust-region methods for solving the nonsmooth optimization problem $^{\textrm{minimize}}_{𝑥∈ℝ^𝑛}$ 𝑓(𝑥) + ℎ(𝑥) subject to 𝑐(𝑥) = 0, (1) where 𝑓 ∶ ℝ 𝑛 → ℝ and 𝑐 ∶ ℝ 𝑛 → ℝ 𝑚 are continuously differentiable, and ℎ ∶ ℝ 𝑛 → ℝ∪{+∞} is lower semi-continuous. The nonsmooth objective ℎ can be a regularizer, such as a sparsity inducing penalty, model simple constraints, such as 𝑥 belonging to a simple convex set, or can be a combination of both. All 𝑓, ℎ, and 𝑐 can be nonconvex. RegularizedOptimization.jl provides a modular and extensible framework for solving (1), and developing novel solvers. Currently, the following solvers are implemented: • Trust-region solvers TR and TRDH (Aravkin et al., 2022; Leconte & Orban, 2025) • Quadratic regularization solvers R2, R2DH and R2N (Aravkin et al., 2022; Diouane, Habiboullah, et al., 2024) • Levenberg-Marquardt solvers LM and LMTR (Aravkin et al., 2024) used when 𝑓 is a least-squares residual. • Augmented Lagrangian solver AL (De Marchi et al., 2023). All solvers rely on first derivatives of 𝑓 and 𝑐, and optionally on their second derivatives in the form of Hessian-vector products. If second derivatives are not available, quasi-Newton approximations can be used. In addition, the proximal mapping of the nonsmooth part ℎ, or adequate models thereof, must be evaluated. At each iteration, a step is computed by solving a subproblem of the form (1) inexactly, in which 𝑓, ℎ, and 𝑐 are replaced with appropriate models around the current iterate. The solvers R2, R2DH, and TRDH are particularly well suited to solve the subproblems, though they are general enough to solve (1). All solvers are allocation-free, so re-solves incur no additional allocations. To illustrate our claim of extensibility, a first version of the AL solver was implemented by an external contributor. Furthermore, a nonsmooth penalty approach, described in Diouane, Gollier, et al. (2024), is currently being developed, that relies on the library to efficiently solve the subproblems.

Gollier, Maxence [Polytechnique Montréal, QC (Cana↗