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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 OSTI2026

GridCoPilot for Thermal Events: An LLM-Based Platform for Power Grid Reliability Analysis

Large Language Models show promise for translating natural language into database queries, but deploying such systems in safety-critical domains requires high reliability. We present an application of GridCoPilot to thermal event analysis (heatwaves and coldwaves) that affect power grid reliability. Our approach uses a LangChain SQL Agent to translate natural language queries into auditable SQL statements, with deterministic visualization routines that parse the structured query results. We introduce structural framing as a design principle, we integrate a NERC-region-level event library with county-level meteorology and decompose the combined data into three relational tables (event metadata, county-level event details, and a county-to-NERC subregion mapping), using prompt-guided joins to direct the model toward correct multi-table queries. For two core analytical patterns (identifying worst events by region and by region-year), the system achieved 100% SQL accuracy across all 16 NERC subregions and both event types (64 queries total). These results validate the approach for target use cases, though performance on diverse natural language formulations requires further investigation. We discuss design trade-offs, failure modes including JSON output truncation, and pathways for extending this approach to other hazard domains.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2024

Aera-Mip: Emission Pathways, Remaining Budgets, and Carbon Cycle Dynamics Compatible With 1.5 and 2 °C Global Warming Stabilization

While international climate policies now focus on limiting global warming to well below 2 °C or pursuing a 1.5 °C level of global warming, the climate modelling community has not provided an experimental design in which all Earth system models (ESMs) converge and stabilize at the same prescribed global warming levels. This gap hampers accurate estimations based on comprehensive ESMs of the carbon emission pathways and budgets needed to meet such agreed warming levels and of the associated climate impacts under temperature stabilization. Here, we apply the Adaptive Emission Reduction Approach (AERA) with ESMs to provide such simulations in which all models converge at 1.5 and 2.0 °C warming levels by adjusting their emissions over time. These emission-driven simulations provide a wide range of emission pathways and resulting atmospheric CO 2 projections for a given warming level, uncovering uncertainty ranges that were previously missing in the traditional Coupled Model Intercomparison Project (CMIP) scenarios with prescribed greenhouse gas concentration pathways. Meeting the 1.5 °C warming level requires a 40 % (full model range: 7 % to 76 %) reduction in multi-model mean CO 2 -forcing-equivalent (CO 2 -fe) emissions from 2025 to 2030, a 98 % (57 % to 127 %) reduction from 2025 to 2050, and a stabilization at 1.0 (−1.7 to 2.9) PgC yr−1 from 2100 onward after the 1.5 °C global warming level is reached. Meeting the 2.0 °C warming level requires a 47 % (8 % to 92 %) reduction in multi-model mean CO 2 -fe emissions until 2050 and a stabilization at 1.7 (−1.5 to 2.7) PgC yr−1 from 2100 onward. The on-average positive emissions under stabilized global temperatures are the result of a decreasing transient climate response to cumulative CO 2 -fe emissions over time under stabilized global warming. This evolution is consistent with a slightly negative zero emissions commitment – initially assumed to be zero – and leads to an increase in the post-2025 CO 2 -fe emission budget by a factor of 2.2 (−0.8 to 6.9) by 2150 for the 1.5 °C warming level and a factor of 1.4 (0.9 to 2.4) for the 2.0 °C warming level compared to its first estimate in 2025. The median CO 2 -only carbon budget by 2150, relative to 2020, is 800 GtCO 2 for the 1.5 °C warming level and 2250 GtCO 2 for the 2.0 °C warming level. These median values exceed the median IPCC AR6 estimates by 60 % for the 1.5 °C warming level and 67 % for 2.0 °C. Some of the differences may be explained by the choice of the mitigation scenario for non-CO 2 radiative agents. Our simulations highlight shifts in carbon uptake dynamics under stabilized temperature, such as a cessation of the carbon sinks in the North Atlantic and in tropical forests. On the other hand, the Southern Ocean remains a carbon sink centuries after temperatures stabilize. Overall, this new type of warming-level-based emission-driven simulation offers a more coherent assessment across climate models and opens up a wide range of possibilities for studying both the carbon cycle and climate impacts, such as extreme events, under climate stabilization.

Adaptive Emission Reduction Approach↗
DOE OSTI2020

Transactive Energy Systems: The Market-based Coordination of Distributed Energy Resources

This paper synthesizes a unifying framework that captures a large class of transactive energy systems studied in the literature. The framework consists of four key elements: agent preferences, control decisions, information structure, and solution concept. Among them, agent preference specifies the preferred outcome by each agent and models the conflict of interest in decision making. Control decision specifies the set of decisions for each agent to maximize its payoff. Information structure describes the information available to each agent before it makes a decision. Solution concept encodes the rationality assumptions of each agent in the system. These elements are important in identifying and distinguishing different transactive energy systems. In this paper, we use them to analyze a number of important ones, including the competitive equilibrium, Stackelberg game, reverse Stackelberg game, and mechanism design. Each class of these problems is formulated as a special case of the proposed transactive energy systems. Their connections and differences are discussed. Available tools and results for each category of problems are surveyed.

Li, Sen↗
DOE OSTI2023

Inverse reinforcement learning control for building energy management

Reinforcement learning (RL) based control is widely considered a promising approach in building automation and control as it has demonstrated the potential to deal with complex objectives in adjacent domains like robotics, autonomous vehicles, gaming applications, and advertisement recommendations. When applied to any environment, model-free RL learns to improve its control performance over time without requiring a control model, by receiving and then analyzing feedback from the building environment after each control action. Operational objectives are becoming increasingly complex through the simultaneous consideration of thermal comfort, carbon emissions, grid services, and indoor air quality. In this context, conventional rule-based control approaches are proving sub-optimal, mostly heuristic, and inadequate. The model-free and self learning nature of RL appears promising and attractive as it may address the scalability issues associated with advanced control approaches. However, it suffers from long training times and unstable control behavior during the early stages of its learning process, which makes it unsuitable to be applied directly to buildings. This paper addresses these issues using an inverse reinforcement learning approach (IRL), a technique utilized to learn the objective of a controller agent which is considered an expert in its respective domain. Here, we consider a rule-based control as the expert demonstrator. IRL is different from a direct imitation (i.e., direct mapping of states to actions) of control actions as it tries to find the underlying intent of an expert's policy, providing the controller with a better-generalized policy for unseen states or environments with slightly different dynamics. This approach propels the RL controller's policy to levels similar to or better than that of a rule-based policy before it starts learning by interacting with the building. This makes RL for building energy management applications more practical as it prevents the erratic and exploratory behavior in the initial training period, simultaneously speeding up the learning process when compared to applying an untrained RL agent directly to a building environment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

OpenABLext: An automatic code generation framework for agent-based simulations on CPU-GPU-FPGA heterogeneous platforms

The execution of agent-based simulations (ABSs) on hardware accelerator devices such as graphics processing units (GPUs) has been shown to offer great performance potentials. However, in heterogeneous hardware environments, it can become increasingly difficult to find viable partitions of the simulation and provide implementations for different hardware devices. To automate this process, we present OpenABLext, an extension to OpenABL, a model specification language for ABSs. By providing a device-aware OpenCL backend, OpenABLext enables the co-execution of ABS on heterogeneous hardware platforms consisting of central processing units, GPUs, and field programmable gate arrays (FPGAs).We present a novel online dispatching method that efficiently profiles partitions of the simulation during run-time to optimize the hardware assignment while using the profiling results to advance the simulation itself. In addition, OpenABLext features automated conflict resolution based on user-specified rules, supports graph-based simulation spaces, and utilizes an efficient neighbor search algorithm. We show the improved performance of OpenABLext and demonstrate the potential of FPGAs in the context of ABS. We illustrate how co-execution can be used to further lower execution times. OpenABLext can be seen as an enabler to tap the computing power of heterogeneous hardware platforms for ABS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Spatial Impacts of Electric Vehicle Charging on Power Grid Stability: A Downtown Atlanta Case Study

The rapid increase in electric vehicle (EV) charging demand poses a potential risk to power grid stability, particularly as the spatial distribution of this demand remains underexplored. Existing research often focuses on technical optimization models while overlooking the geographic and human dynamics that affect energy consumption. This study addresses this gap by incorporating mobility data to estimate both building energy use and EV charging demand while also considering geographic factors for a better understanding of grid load. Using agent-based simulations and the Open-Source Distribution System Simulator, the study evaluates the effect of various EV penetration scenarios on grid voltage and unbalance. The results show that, although voltage remains within acceptable limits at lower EV penetration rates, significant voltage drop and unbalance occur as EV penetration exceeds 40%, particularly in residential areas with high charging demand. This study offers a framework for integrating spatial analysis and mobility data in power network simulations, providing insights for future EV infrastructure planning.

Pan, Melrose [ORNL] (ORCID:000000031627448X)↗
DOE OSTI2023

3D_MolGNN_RL

3D-MolGNNRL, couples reinforcement learning (RL) to a deep generative model based on 3D-Scaffold to generate target candidates specific to a protein pocket building up atom by atom from the core scaffold. 3D-MolGNNRL provides an efficient way to optimize key features within a protein pocket using a parallel graph neural network model. The agent learns to build molecules in 3D space while optimizing the binding affinity, potency, and synthetic accessibility of the candidates generated for the SARS-CoV-2 Main protease

Kumar, Neeraj↗
NASA NTRS1984

Abrasion by aeolian particles: Earth and Mars

Estimation of the rate of aeolian abrasion of rocks on Mars requires knowledge of: (1) particle flux, (2) susceptibilities to abrasion of various rocks, and (3) wind frequencies on Mars. Fluxes and susceptibilities for a wide range of conditions were obtained in the laboratory and combined with wind data from the Viking meteorology experiment. Assuming an abundant supply of sand-sized particles, estimated rates range up to 2.1 x 10 to the minus 2 power cm of abrasion per year in the vicinity of Viking Lander 1. This rate is orders of magnitude too great to be in agreement with the inferred age of the surface based on models of impact crater flux. The discrepancy in the estimated rate of abrasion and the presumed old age of the surface cannot be explained easily by changes in climate or exhumation of ancient surfaces. The primary reason is thought to be related to the agents of abrasion. At least some sand-sized (approx. 100 micrometers) grains appear to be present, as inferred from both lander and orbiter observations. High rates of abrasion occur for all experimental cases involving sands of quartz, basalt, or ash. However, previous studies have shown that sand is quickly comminuted to silt- and clay-sized grains in the martian aeolian regime. Experiments also show that these fine grains are electrostatically charged and bond together as sand-sized aggregates. Laboratory simulations of wind abrasion involving aggregates show that at impact velocities capable of destroying sand, aggregates from a protective veneer on the target surface and can give rise to extremely low abrasion rates.

Greeley, R.↗
DOE OSTI2025

HEPTAPOD: Orchestrating High Energy Physics Workflows Towards Autonomous Agency

Many workflows in high-energy-physics (HEP) stand to benefit from recent advances in transformer-based large language models (LLMs). While early applications of LLMs focused on text generation and code completion, modern LLMs now support orchestrated agency: the coordinated execution of complex, multi-step tasks through tool use, structured context, and iterative reasoning. We introduce the HEP Toolkit for Agentic Planning, Orchestration, and Deployment (HEPTAPOD), an orchestration framework designed to bring this emerging paradigm to HEP pipelines. The framework enables LLMs to interface with domain-specific tools, construct and manage simulation workflows, and assist in common utility and data analysis tasks through schema-validated operations and run-card-driven configuration. To demonstrate these capabilities, we consider a representative Beyond the Standard Model (BSM) Monte Carlo validation pipeline that spans model generation, event simulation, and downstream analysis within a unified, reproducible workflow. HEPTAPOD provides a structured and auditable layer between human researchers, LLMs, and computational infrastructure, establishing a foundation for transparent, human-in-the-loop systems.

Menzo, Tony [Alabama U.; Fermilab] (ORCID:00000002↗
NASA NTRSDate not supplied

Design, Formalization, and Verification of Decision Making for Intelligent Systems

The development of autonomous systems requires a rigorous process that can guarantee a system’s reliability in critical applications. At its core, an autonomous system bases its behavior on a well-defined decision making system. In this paper, we present a methodological basis for the design, formalization and formal verification of Decision Making systems for autonomous agents. The approach is generally applicable to operational objectives that can be functionally decomposed and subsequently represented as Hierarchical Finite State Machines. As a case study, we present the application of this method to implement a Decision Making model in Simulink. Furthermore, we present how we use NASA’s FRET tool to write requirements in structured natural language and generate formal specifications that can be automatically digested by NASA’s CoCoSim tool. Finally, we present how, by leveraging CoCoSim, we perform formal verification against the Simulink model and present analysis results.

Model-based development↗
NASA NTRSDate not supplied

Design, Formalization, and Verification of Decision Making for Intelligent Systems

The development of autonomous systems requires a rigorous process that can guarantee a system’s reliability in critical applications. At its core, an autonomous system bases its behavior on a well-defined decision making system. In this paper, we present a methodological basis for the design, formalization and formal verification of Decision Making systems for autonomous agents. The approach is generally applicable to operational objectives that can be functionally decomposed and subsequently represented as Hierarchical Finite State Machines. As a case study, we present the application of this method to implement a Decision Making model in Simulink. Furthermore, we present how we use NASA’s FRET tool to write requirements in structured natural language and generate formal specifications that can be automatically digested by NASA’s CoCoSim tool. Finally, we present how, by leveraging CoCoSim, we perform formal verification against the Simulink model and present analysis results.

Model-based development↗
DOE OSTI2022

Thermal and concentration effects on 1 H NMR relaxation of Gd 3+ -aqua using MD simulations and measurements

We report gadolinium-based contrast agents are key in clinical MRI for enhancing the longitudinal NMR relativity (r 1 ) of hydrogen nuclei ( 1 H) in water and improving the contrast among different tissues. The importance of MRI in clinical practice cannot be gainsaid, yet the interpretation of MRI relies on models with severe assumptions, reflecting a poor understanding of the molecular-scale relaxation processes. In a step towards building a clearer understanding of the relaxation processes, here we investigate thermal and concentration effects on r 1 of the Gd 3+ -aqua complex using both semi-classical molecular dynamics (MD) simulations and measurements. We follow the MD simulation approach recently introduced by [Singer et al., Phys. Chem. Chem. Phys., 2021, 23, 20974], in which no NMR relaxation model or free-parameter is assumed to predict r 1 , thereby bringing new insights into the physics of r 1 on a molecular scale. We expand the autocorrelation function G(t) in terms of molecular modes and determine the thermal activation energies of the two largest modes, both of which are consistent with the range of literature values for rotational diffusion. We also determine the activation energies for translational diffusion and low-field electron-spin relaxation, both of which are consistent with the literature. Furthermore, we validate the MD simulations at human body temperature and concentrations of the paramagnetic ion used in clinical MRI, and we quantify the uncertainties in both simulations and measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Sequential Decision Making (SDM) for Mesh Refinement and Model Selection in Multiscale, Multi-Physics Applications

Intelligent automation and decision support are needed to enhance computational efficiency and robustness in multiscale and multi-physics problems, including materials science, manufacturing, and climate and weather modeling. Current scientific computing approaches for enabling decisions by scientists fail to explore the role of learning, reasoning, and probabilistic planning. Often these decisions are not performed in real-time during the computation but are made prior to the start of the computation, which must be interrupted in order to make changes to the prior choices. Such interruptions at different stages of the computation increase the total computing time and the need for a human expert to frequently monitor the results. State of art scientific computing methods consist of rule-based algorithms that cannot automatically adapt to a dynamically changing computing environment. The development of a Sequential Decision Making (SDM) framework will automate scientific computing by optimizing the policies for mesh refinement, time-stepping, model and algorithm selection, resource allocation, and pre and post-processing. Our agent SDM framework for scientific computing will consist of data-driven learning (Classifier), automated reasoning (contextual knowledge), and probabilistic planning (Reinforcement Learning). In this project, we focused on three problems to demonstrate our SDM framework on a set of ordinary and partial differential equations. Classification of Lorenz system regions using Feed-Forward Neural Networks examined learning in the SDM framework. On the other hand, reasoning and planning in the SDM framework were used in two problems: adaptive time-stepping for nonlinear ODEs using on-policy RL algorithms, and adaptive mesh refinement for 2-D PDEs using off-policy RL algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Optimizing Long Term Hydrogen Fueling Infrastructure Plans on Freight Corridors for Heavy Duty Fuel Cell Electric Vehicles

The development of a future hydrogen energy economy will require the development of several hydrogen market and industry segments including a hydrogen based commercial freight transportation ecosystem. For a sustainable freight transportation ecosystem, the supporting fueling infrastructure and the associated vehicle powertrains making use of hydrogen fuel will need to be co-established. This paper develops a long-term plan for refueling infrastructure deployment using the OR-AGENT (Optimal Regional Architecture Generation for Electrified National Transportation) tool developed at the Oak Ridge National Laboratory, which has been used to optimize the hydrogen refueling infrastructure requirements on the I-75 corridor for heavy duty (HD) fuel cell electric commercial vehicles (FCEV). This constraint-based optimization model considers existing fueling locations, regional specific vehicle fuel economy and weight, vehicle origin and destination (OD), vehicle volume by class and infrastructure costs to characterize in-mission refueling requirements for a given freight corridor. The authors applied this framework to determine the ideal long term public access locations for hydrogen refueling (constrained by existing fueling stations and dispensing technology), the minimal viable cost to deploy sufficient hydrogen fuel dispensers, and associated equipment, to accommodate a growing population of hydrogen fuel cell trucks. So the framework discussed in this paper can be expanded and applied to additional electrified powertrains as well as a larger interstate system, expanded regional corridor, or other transportation networks.

08 HYDROGEN↗
NASA NTRS2019

Efficacy of Climate Forcings in PDRMIP Models

Quantifying the efficacy of different climate forcings is important for understanding the real‐world climate sensitivity. This study presents a systematic multimodel analysis of different climate driver efficacies using simulations from the Precipitation Driver and Response Model Intercomparison Project (PDRMIP). Efficacies calculated from instantaneous radiative forcing deviate considerably from unity across forcing agents and models. Effective radiative forcing (ERF) is a better predictor of global mean near‐surface air temperature (GSAT) change. Efficacies are closest to one when ERF is computed using fixed sea surface temperature experiments and adjusted for land surface temperature changes using radiative kernels. Multimodel mean efficacies based on ERF are close to one for global perturbations of methane, sulfate, black carbon, and insolation, but there is notable intermodel spread. We do not find robust evidence that the geographic location of sulfate aerosol affects its efficacy. GSAT is found to respond more slowly to aerosol forcing than CO2 in the early stages of simulations. Despite these differences, we find that there is no evidence for an efficacy effect on historical GSAT trend estimates based on simulations with an impulse response model, nor on the resulting estimates of climate sensitivity derived from the historical period. However, the considerable intermodel spread in the computed efficacies means that we cannot rule out an efficacy‐induced bias of ±0.4 K in equilibrium climate sensitivity to CO2 doubling when estimated using the historical GSAT trend.

T B Richardson↗
DOE OSTI2023

Optimizing Hydrogen Fueling Infrastructure Plans on Freight Corridors for Heavy-Duty Fuel Cell Electric Vehicles

The development of a future hydrogen energy economy will require the development of several hydrogen market and industry segments including a hydrogen-based commercial freight transportation ecosystem. For a sustainable freight transportation ecosystem, the supporting fueling infrastructure and the associated vehicle powertrains making use of hydrogen fuel will need to be co-established. This article introduces the OR-AGENT (Optimal Regional Architecture Generation for Electrified National Transportation) tool developed at the Oak Ridge National Laboratory, which has been used to optimize the hydrogen refueling infrastructure requirements on the I-75 corridor for heavy-duty (HD) fuel cell electric commercial vehicles (FCEV). This constraint-based optimization model considers existing fueling locations, regional-specific vehicle fuel economy and weight, vehicle origin and destination (O-D), and vehicle volume by class and infrastructure costs to characterize in-mission refueling requirements for a given freight corridor. The authors applied this framework to determine the ideal public access locations for hydrogen refueling (constrained by existing fueling stations), the minimal viable cost to deploy sufficient hydrogen fuel dispensers, and associated equipment, to accommodate a growing population of hydrogen fuel cell trucks. The framework discussed in this article can be expanded and applied to a larger interstate system, expanded regional corridor, or other transportation network. This article is the third in a series of papers that defined the model development to optimize a national hydrogen refueling infrastructure ecosystem for HD commercial vehicles.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2004

Fire Suppression in Low Gravity Using a Cup Burner

Longer duration missions to the moon, to Mars, and on the International Space Station increase the likelihood of accidental fires. The goal of the present investigation is to: (1) understand the physical and chemical processes of fire suppression in various gravity and O2 levels simulating spacecraft, Mars, and moon missions; (2) provide rigorous testing of numerical models, which include detailed combustion-suppression chemistry and radiation sub-models; and (3) provide basic research results useful for advances in space fire safety technology, including new fire-extinguishing agents and approaches.The structure and extinguishment of enclosed, laminar, methane-air co-flow diffusion flames formed on a cup burner have been studied experimentally and numerically using various fire-extinguishing agents (CO2, N2, He, Ar, CF3H, and Fe(CO)5). The experiments involve both 1g laboratory testing and low-g testing (in drop towers and the KC-135 aircraft). The computation uses a direct numerical simulation with detailed chemistry and radiative heat-loss models. An agent was introduced into a low-speed coflowing oxidizing stream until extinguishment occurred under a fixed minimal fuel velocity, and thus, the extinguishing agent concentrations were determined. The extinguishment of cup-burner flames, which resemble real fires, occurred via a blowoff process (in which the flame base drifted downstream) rather than the global extinction phenomenon typical of counterflow diffusion flames. The computation revealed that the peak reactivity spot (the reaction kernel) formed in the flame base was responsible for attachment and blowoff of the trailing diffusion flame. Furthermore, the buoyancy-induced flame flickering in 1g and thermal and transport properties of the agents affected the flame extinguishment limits.

Takahashi, Fumiaki↗
NASA NTRS2004

Fire Suppression in Low Gravity Using a Cup Burner

Longer duration missions to the moon, to Mars, and on the International Space Station increase the likelihood of accidental fires. The goal of the present investigation is to: (1) understand the physical and chemical processes of fire suppression in various gravity and O2 levels simulating spacecraft, Mars, and moon missions; (2) provide rigorous testing of numerical models, which include detailed combustion suppression chemistry and radiation sub-models; and (3) provide basic research results useful for advances in space fire safety technology, including new fire-extinguishing agents and approaches. The structure and extinguishment of enclosed, laminar, methane-air co-flow diffusion flames formed on a cup burner have been studied experimentally and numerically using various fire-extinguishing agents (CO2, N2, He, Ar, CF3H, and Fe(CO)5). The experiments involve both 1g laboratory testing and low-g testing (in drop towers and the KC-135 aircraft). The computation uses a direct numerical simulation with detailed chemistry and radiative heat-loss models. An agent was introduced into a low-speed coflowing oxidizing stream until extinguishment occurred under a fixed minimal fuel velocity, and thus, the extinguishing agent concentrations were determined. The extinguishment of cup-burner flames, which resemble real fires, occurred via a blowoff process (in which the flame base drifted downstream) rather than the global extinction phenomenon typical of counterflow diffusion flames. The computation revealed that the peak reactivity spot (the reaction kernel) formed in the flame base was responsible for attachment and blowoff of the trailing diffusion flame. Furthermore, the buoyancy-induced flame flickering in 1g and thermal and transport properties of the agents affected the flame extinguishment limits.

Takahashi, Fumiaki↗