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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 OSTI2024

Accelerated CO2 Storage Optimization Using Multi-Resolution Fourier Neural Operator at the Illinois Basin Decatur Project (IBDP)

This paper presents a deep learning-based approach for optimizing CO2 injection in carbon capture and storage (CCS) operations. We developed a multi-resolution machine learning model to significantly reduce data generation costs. Utilizing this proxy model, we implemented a multi-objective genetic algorithm to optimize well control during the CO2 injection process. The proposed approach was applied to the Illinois Basin Decatur Project (IBDP), successfully optimizing the CO2 injection schedule based on three key objectives: maximizing the amount of CO2 stored, maximizing sweep efficiency, and minimizing pressure increase. The use of the proxy model accelerated the optimization workflow by two orders of magnitude, while the cost of data generation for the proxy model was reduced by 90% by utilizing a coarse-scale model.

accelerated CO2 storage optimization↗
DOE OSTI2025

REIMAGINING HEAT EXCHANGERS FOR NEXT GENERATION ENVIRONMENTAL SYSTEMS

Air-to-refrigerant heat exchangers (HXs) are essential components in space conditioning, refrigeration, and power systems, and recent efforts have focused on making these devices more compact, reducing refrigerant charge and lowering manufacturing costs. Historically, HX innovation has been limited by available computational resources, design tools, and manufacturing constraints. The best available technologies utilize tube-fin and micro- or macro-channel tubes with fins, which are not necessarily the optimal designs achievable with current technology. In this paper, we highlight the latest advancements in air-to-refrigerant HXs, specifically emphasizing innovations achieved through shape and topology optimization. A multi-scale design optimization approach is introduced, alongside similar methods in literature, which enable highly sophisticated shape-optimized tube designs with more than 50% reduction in size and 25% reduction in refrigerant charge, essential for A3 refrigerant charge limit compliance. The frameworks integrate traditional heat and mass transfer science with state-of-the-art machine learning, genetic algorithms, and adjoint algorithms to create novel designs. While many of these innovative designs may not be manufacturable using conventional methods, they allow us explore the boundaries of what is possible. These novel air-to-refrigerant HXs are key enablers for ultra-low-refrigerant charge heat pump and refrigeration systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Use of Digital Real-Time Simulation and Optimization to Identify Maximum Real Power Injection on the Banshee Distribution Network: Preprint

This study investigates the hosting capacity of the Banshee Distribution Network by optimizing the real power injection at carefully selected Distributed Energy Resource (DER) locations. The analysis is conducted within the framework of power system operational constraints, including bus voltage ranges, thermal line ratings, and transformer loading limits. A Python-based Genetic Algorithm (GA), implemented using the PyGAD library, is employed to iteratively identify the optimal power injection configuration that maximizes network utilization while preserving system reliability. The methodology integrates a real-time simulation environment using the Real-Time Digital Simulator (RTDS), allowing high-fidelity evaluation of power flow and voltage behavior under each proposed injection scenario. By coupling the optimization algorithm with real-time simulation feedback, this approach ensures that both static and dynamic constraints are enforced during the evaluation process. The GA leverages evolutionary operators such as selection, crossover, and mutation to navigate the nonlinear search space efficiently. The results of the study delineate the feasible hosting capacity at three targeted buses, reflecting maximum real power levels that can be injected without causing voltage violations, transformer overloading, or line congestion. These findings provide a decision- support tool for distribution planners and utilities aiming to integrate higher penetrations of DERs in existing infrastructure. Additionally, the work lays the foundation for extending such optimization techniques to multi-objective formulations, including economic dispatch and reactive power coordination, in future studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

DEVELOPMENT AND APPLICATION OF RISK ANALYSIS TOOLKIT FOR PLANT RESOURCE OPTIMIZATION

This paper presents the development of methods and tools that are being designed to optimize plant operations (e.g., maintenance/replacement schedules and optimal maintenance postures for plant components) in a manner that is more cost effective than current approaches and makes better use of available component health and cost data. These methods include both data- and model-based optimization methods. Model-based optimization methods directly include reliability and cost models to determine an optimal plant operational strategy. We consider gradient-based and evolutionary (based on genetic algorithms) optimization methods. The second class of methods target more specific use cases (e.g., project schedule optimization) and are not based on reliability models directly, but they require specific component reliability and cost data. This class of methods is based on variants of the knapsack problem with an aim to determine an optimal project schedule that maximizes the overall NPV. This paper also presents multi-objective methods designed to identify an optimal maintenance posture based on a Pareto frontier analysis. Rather than dictating the “right” tradeoff (i.e., identify the absolute best posture), we show how it is possible to perform a trade space exploration approach (i.e., identify value and costs of several postures and let the analysis account for desired value and cost metrics). This is performed by identifying maintenance postures that maximize value (e.g., system availability) and minimize operational costs, i.e., the Pareto frontier in a value-cost trade space. For all these methods we present detailed applicative examples that show their validity from a decision-making perspective.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Optimization of a Secondary Air Injector for a Rich-Quench-Lean (RQL) Ammonia Combustor Using Computational Fluid Dynamics

Ammonia has emerged as a promising medium for moving hydrogen around the globe due to its energy density, existing infrastructure for production, transportation, and storage, and multiple applications from fertilizer to power generation. However, one of the most significant challenges with ammonia combustion for power generation is the formation of nitrogen oxides (NOx) during combustion. Several combustion strategies have been developed to minimize the formation of NOx. One such strategy, known as rich-quench-lean (RQL), is a method that combusts NH3 in a fuel-rich environment, followed by a quick mix section and a lean burnout section. Rapid mixing of secondary air before lean burnout is thought to be important to minimize the formation of NOx. A genetic algorithm (GA) is used to parametrically vary the secondary air injector design, including the diameter, count, and angles over a constrained design space. The designs are evaluated using a non-reacting OpenFOAM model, with the objective function being the uniformity index of the secondary air (modeled as a scalar). Optimization campaigns show that traditional correlation-based designs might not be adequate. After running 414 OpenFOAM models, the optimal design is 32, 1 mm diameter, angled air injectors, increasing the uniformity index at the outlet of the quick mix zone by 36.8%. The most promising designs will be manufactured and tested in a small RQL burner setup, which is expected to lead to validation and insight into the practical usage of NH3 combustion for power generation.

ammonia combustion↗
DOE OSTI2026

Optimized Gear Selection to Maximize Energy Savings in Electric Traction Drives for Medium and Heavy Duty Vehicles

Multi‑gear transmission systems are commonly used in electric traction drives for medium and heavy‑duty vehicles, while most passenger‑vehicle electric drivetrains rely on a single fixed ratio to reduce cost, weight, and complexity. Using multiple gear ratios can enable downsizing of the motor and inverter while still meeting performance requirements. Additionally, appropriately chosen ratios allow the motor to operate more frequently in high‑efficiency regions, improving overall energy usage and reducing operating costs over the drive cycle. This paper presents a systematic approach for selecting optimal gear ratios for electric drive systems. A neural‑network model is first developed to represent motor losses across the full torque–speed range using data generated from finite element analysis. This model enables fast, accurate evaluation of motor efficiency under varying operating conditions. A genetic‑algorithm‑based optimization framework is then applied to identify gear ratios that maximize energy cost savings over the drive cycle, with the resulting optimal ratios stored for real‑time implementation.

Gadiyar, Nishanth [ORNL] (ORCID:0000000348267524)↗
DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗
DOE OSTI2025

Direct sensitivity analysis on the parameterization of crystal plasticity models

Various methods for calibrating crystal plasticity finite element (CPFE) models lead to non-unique input parameter values, which subsequently introduce uncertainty in the predicted mechanical response. Sensitivity analysis (SA) conducted on crystal plasticity models is used to identify how variability in these parameters contribute to output uncertainty. Traditional SA on CPFE parameters uses simplified surrogate models to save computational time. However, the accuracy of the surrogate models depends on the quantity of training data used, and any modeling error can propagate into the SA results, potentially affecting their reliability. In this work, the elementary effects test (EET) method, a global SA technique using direct CPFE simulations was employed, and the results obtained were compared with the First Order Second Moment (FOSM) method. ExaConstit, an open-source GPU-enabled CPFE code, was used to perform the simulations and direct SA. The EET method was accurately able to capture the non-linear effects of all the input parameters on the output and is a valuable approach for reliably attributing parameter sensitivities in CPFE models. Based on the results, efficient strategies to perform future parameter calibration and SA are discussed. Additionally, the SA trends observed in different single crystal orientations closely mirrored the activity of the slip systems.

Elementary Effects Test↗
DOE OSTI2026

Morphological descriptors of nanoparticles: The link between atomistic structures and x-ray absorption spectra

Understanding and quantifying the morphology of nanoparticles are essential for linking their atomic structure to diverse applications and verifying theoretical models. While experimental information on the structure of nanoparticles in the size range below ∼5 nm can be extracted from x-ray absorption spectroscopy using a small number of descriptors—most commonly coordination numbers—developing an understanding of morphology descriptors from experimental data remains a challenge. Here, in this study, we introduce NanoGene, a genetic algorithm-based method for generating structurally diverse nanoparticle models guided by user-defined descriptors. We establish correlations among structural, size-related, and morphological descriptors and demonstrate how experimentally accessible parameters, such as coordination numbers, can be leveraged to infer otherwise inaccessible ones, such as the generalized coordination number or particle oblateness. Principal component and clustering analyses reveal the relative importance of descriptors, with the number of atoms emerging as a key discriminant of the nanoparticle structure. By providing both the methodology and an extensive dataset of nanoparticle geometries, this work offers a practical foundation for descriptor-based analysis and interpretation of experimental observations, bridging the gap between local atomic coordinates and global morphological characterization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Electric field driven domain wall dynamics in BaTiO 3 nanoparticles

We report a detailed investigation into the response of single BaTiO 3 (BTO) nanocrystals under applied electric fields (E-field) using Bragg coherent diffraction imaging. Our study reveals pronounced domain wall migration and expansion of a sample measure under applied electric field. The changes are most prominent at the surface of the nanocrystal, where the lack of external strain allows greater domain wall mobility. The observed domain shifts are correlated to the strength and orientation of the applied E-field, following a side-by-side domain model from Suzana []. Notably, we identified a critical electric field strength of 3 MV/m, which leads to irreversible structural changes, suggesting plastic deformation. The findings highlight how surface effects and intrinsic defects contribute to the enhanced dielectric properties of BTO at the nanoscale, in contrast to bulk materials, where strain limits domain mobility. These findings deepen our understanding of nanoscale dielectric behavior and inform the design of advanced nanoelectronic devices. Published by the American Physical Society 2025

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Advanced Laboratory and Field Arrays (ALFA)/Lab Collaboration Project (LCP) for Marine Energy (Final Scientific/Technical Report)

The objective of the Advanced Laboratory and Field Arrays (ALFA) project was to reduce the Levelized Cost of Energy (LCOE) of Marine and Hydrokinetic (MHK) energy by leveraging research, development, and testing capabilities at Oregon State University, University of Washington, and the University of Alaska, Fairbanks. ALFA is a project within the Pacific Marine Energy Center (PMEC; formerly NNMREC), a multi-institution entity with a diverse funding base that focuses on research and development for marine renewables. The ALFA project aimed to accelerate the development of next-generation arrays of wave energy conversion (WEC) and tidal energy conversion (TEC) devices through a suite of field-focused R&D activities spanning a broad range of strategic opportunity areas identified in the Funding Opportunity Announcement: • Device and/or array operation and maintenance (O&M) logistics development; • High-fidelity resource characterization and/or modeling technique development and validation; • Array-specific component technology development (e.g. moorings and foundations, transmission, and other offshore grid components); • Array performance testing and evaluation; and • Novel cost-effective environmental monitoring techniques and instrumentation testing and evaluation. The objective of the Lab Collaboration Project (LCP) was to accelerate the development of next-generation marine energy conversion systems. The LCP aimed to achieve these project objectives in collaboration with the national laboratories by: • Developing concept generation and assessment tools; • Improving access to existing testing resources; • Validating collision risk models between fish and turbines; and • Advancing analysis and simulation capabilities for wave-WEC interactions and PTO analysis in nonlinear ocean waves. The ALFA portion of the project was comprised of six overarching technical tasks: • Task 1: Debris Modeling, Detection and Mitigation; • Task 2: Autonomous Monitoring & Intervention; • Task 3: Resource Characterization for Extreme Conditions; • Task 4: Robust Models for Design of Offshore Anchoring and Mooring Systems; • Task 5: Performance Enhancement for Marine Energy Converter (MEC) Arrays; and • Task 6: Evaluating Sampling Techniques for MHK Biological Monitoring. The LCP was divided into four overarching technical tasks: • Task 7: Project Management and Reporting • Task 8: Novel Design and Assessment Methodologies for Wave Energy Converter Design (Wave- SPARC) • Task 9: Testing Access for Commercial Marine Renewable Energy Technology Developers • Task 10: Quantifying Collision Risk for Fish and Turbines • Task 11: Nonlinear Ocean Waves and PTO Control Strategy Each ALFA/LCP task listed above functioned as a separate and discreet project. A final Technical Report was written for each individual task and these reports were uploaded to OSTI, after receiving DOE approval. The following document is a compilation of each of these final, approved reports arranged as individual chapters.

13 HYDRO ENERGY↗
DOE OSTI2024

Low-Cost Heliostat for High-Flux Small-Area Receivers (Final Technical Report)

This project analyzed a two-stage heliostat concept consisting of a tracking stage and a concentrating stage. The tracking stage uses mirrors mounted on a common drive that move to track the sun. The concentrating stage consists of stationary mirrors that each have a unique angle to direct rays towards a small-area, high-flux, point-focused receiver. By splitting the collection and concentrating process into two stages, multiple small, inexpensive mirrors can share a structure and be controlled by a single drive in the tracking stage. The project effort developed modeling techniques that were specifically relevant to this two-stage heliostat concept. Both field-level and unit-level models were developed. The field-level model does not explicitly consider unit-level losses which are predicted by the unit-level model and then integrated into the field-level model through a correlation referred to as an efficiency modifier. This approach is referred to as the two-model approach; the development and demonstration of this two-model approach for a multi-stage heliostat technology is a key outcome of this work. The field-level model is used to design a field that hits a specific design day power given a set of heliostat design parameters. An oversized field is simulated and then heliostat units are removed based on their annual energy production in order to generate the highest performing field. The field reduction procedure fits a smooth curve fit to annual energy production as a function of position in the field which has the effect of reducing the noise that is otherwise caused by the Monte Carlo ray tracing technique. This approach is referred to as the annual energy fit method and substantially reduces computational run time for a given field level modeling accuracy. The annual energy fit approach enables the selection of a properly sized, high-performing field using orders of magnitude fewer rays than would otherwise be possible and the development of this approach is a second key outcome of this work. These models are used within a genetic optimization algorithm in order to optimize the geometric parameters associated with a heliostat in order to achieve the lowest cost per unit of collected design day power. The cost modeling that underlies the optimization is a simple, scaling type analysis backed up by a much more detailed Design for Manufacture and Assembly (DFMA) analysis. Although the figure of merit used for optimization was not cost per mirror area, this metric is reasonable to use as a means of comparison. The optimally designed 500 kW design has a tracking mirror specific cost of $181.85/m 2 , which is significantly larger than the target value and also larger than the current state of the art. The cost of the torque-tube type linkages contributed substantially to the overall cost. Based on this observation, potentially attractive alternative design configuration utilizing a capstan type actuation system should be investigated. Finally, NREL compared the performance of the two-stage heliostat to the performance of a focused and different sized flat conventional heliostats and showed that, as expected, additional losses versus the convention heliostat caused by a worse cosine efficiency, two stages of reflection, and interstage interactions. The two-stage heliostat requires around 75% more reflective area than a flat 1x1 meter conventional heliostat (similar to a focused heliostat) and 40% more than a flat 2x2 meter conventional heliostat.

14 SOLAR ENERGY↗
DOE OSTI2025

A Novel Framework for Performance Evaluation and Design Optimization of PCM Embedded Heat Exchangers for the Built Environment

This research sheds light on the performance evaluation and design optimization of PCM-HXs for the built environment, addressing several barriers to practical issues to PCM-HX commercialization such as modeling aspects (i.e., modeling expertise and computational / time investment, etc.), manufacturing aspects (i.e., at-scale manufacturing, cost assessments, etc.) and experimental performance assessment (i.e., reliable experimental data, assessment of multiple PCM-working fluid combinations, etc.). We present a novel, comprehensive, and experimentally-validated design optimization framework for PCM-HXs capable of simulating any PCM-HX geometry with reasonable accuracy and significant computational time savings when compared to traditional CFD-based design practices. The framework was validated for a wide range of PCM-HX configurations, including a design optimization for a domestic hot water heater application where TES partially replaces electrical heating input. The resulting PCM-HXs were found to deliver 34-68% of the total daily hot water supply with only 5-10% package volume increase from the water heater, thus within U.S. DOE targets for TES systems. To identify the most promising HXs for PCM applications, first-order geometry and cost analyses were conducted based on off-the-shelf HX products. As part of this work, 9 PCM-HX prototypes were manufactured using additive and conventional manufacturing methods. Detailed economy-of-scale assessments were conducted for the most promising PCM-HXs and were found to have a good outlook for the next 5-10 years. The PCM-HX design optimization framework was validated through comprehensive in-house experimental testing using newly-developed PCM-to-fluid test facilities. In total,10 total in-house component-level experiments were conducted using these prototypes, including 9 with water and 1 with refrigerant (R410A) as the working fluid. It was found that the framework can successfully predict experimental thermal-hydraulic performance within ±10-20% the first time without manual design changes, eliminating the need for time-consuming and expensive prototyping efforts as part of the design process. As part of this work, a publicly-available PCM web tool was released which includes a PCM property database (531 PCMs) and PCM-HX modeling tool to assist the design community on common PCM-HX use-cases, e.g., single/multiple flow path(s) fluid-to-PCM and air-to-fluid-to-PCM configurations (https://ceeeweb.umd.edu/pcmapp/). This work will accelerate the design and time to market for next generation PCM-HXs.

25 ENERGY STORAGE↗
DOE OSTI2026

Enhancing Operational Safety via Agentic Dialogue Hazard Identification Analysis

Operational safety in high-stakes domains such as industrial process control, autonomous, and safety-critical systems demand reliable hazard identification. While large language models (LLMs) have shown promise in automating safety analysis tasks, single-turn, monolithic inference is brittle: it lacks the self-correction, deliberation, and contextual refinement that safety engineers apply iteratively. In this paper, we introduce HAZDIAL, a framework that investigates whether structured agentic dialogue (multi-agent, multi-turn interactions) improves the quality of NLP-based hazard identification over single-pass baselines. We systematically compare two dialogue modalities: adversarial debate and constructive discussion, and propose an genetic algorithm-based agentic interaction optimization. We evaluate all configurations against a curated golden dataset using standard classification metrics (accuracy, precision, recall, F1) and a novel dialogue metrics. This work advances the intersection of dialogue systems, multi-agent reasoning, and AI safety, providing empirical evidence for dialogue-driven hazard analysis.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗
DOE OSTI2024

Modeling plasticity-mediated void growth at the single crystal scale: A physics-informed machine learning approach

Modeling the evolution of voids during plastic flow as well as their effects on plastic dissipation is critical for both component manufacturing and lifetime estimation purposes. To this end, we propose a rate-dependent constitutive model to homogenize the effects of semi-randomly distributed voids on single crystal plasticity whilst capturing void interaction and plastic anisotropy. Here, this present work focuses on the case of face centered cubic crystals to introduce an anisotropic gauge function applicable within the crystal plasticity formalism. The approach combines analytical methods to describe the micromechanics of the system in combination with symbolic regression to capture analytically intractable mechanisms from data. The hybrid framework uses a physics-informed genetic programming-based symbolic regression algorithm to solve a multiform optimization problem simultaneously producing a new gauge function and a new strain rate equation. This is also a multi-objective optimization problem with many competing objectives. A new search and selection step is introduced to the genetic algorithm that promotes convergence toward a global solution that better satisfies all the objectives. Overall, the symbolic equations produced leverage data-driven methods to achieve greater accuracy than comparable alternatives on an analytically intractable problem while maintaining model transparency.

36 MATERIALS SCIENCE↗