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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Robust Multi-fidelity Bayesian Optimization with Deep Kernel and Partition

Multi-fidelity Bayesian optimization (MFBO) is a powerful approach that utilizes lowfidelity, cost-effective sources to expedite the exploration and exploitation of a high-fidelity objective function. Existing MFBO methods with theoretical foundations either lack justification for performance improvements over single-fidelity optimization or rely on strong assumptions about the relationships between fidelity sources to construct surrogate models and direct queries to low-fidelity sources. To mitigate the dependency on cross-fidelity assumptions while maintaining the advantages of low-fidelity queries, we introduce a random sampling and partition-based MFBO framework with deep kernel learning. This framework is robust to cross-fidelity model misspecification and explicitly illustrates the benefits of low-fidelity queries. Our results demonstrate that the proposed algorithm effectively manages complex cross-fidelity relationships and efficiently optimizes the target fidelity function.

Zhang, Fengxue [University of Chicago, Illinois, U↗
DOE OSTI2025

Predictive Modeling and Uncertainty Quantification in Condition Monitoring of Active Components: A Reactor Coolant Pump Use Case

This work develops data-driven models for onset of thermal barrier leakage in reactor coolant pumps. It incorporates uncertainty quantification to enhance the reliability and robustness of pre- dictions. Using synthetic data generated by the Generic Pressurized Water Reactor simulator, realistic degradation scenarios were simulated across lifecycle stages—beginning, middle, and end of life. Key variables, including differential pressure, flow rate, vibration, and temperatures, were analyzed using machine learning framework. The fully connected neural network models demonstrated exceptional performance, achieving R2 scores exceeding 0.99 and root mean square errors as low as around 8.23 × 10-2 gallon per minute (gpm) for the three stages of the lifecy- cle. UQ analysis further validated the model’s robustness, with narrow uncertainty bounds during steady-state operations and appropriately wider bounds during transitional phases, reflecting the physical behavior of the system. This work addresses important gaps in real-time condition moni- toring and regulatory compliance by integrating advanced condition monitoring technologies with UQ into IST programs. The ability to detect thermal barrier leakage early and quantify prediction reliability supports optimizing maintenance strategies while ensuring nuclear power plants’ safe and reliable operation.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Predicting concrete compressive strength using hybrid ensembling of surrogate machine learning models

This study aims to implement a hybrid ensemble surrogate machine learning technique in predicting the compressive strength (CS) of concrete, an important parameter used for durability design and service life prediction of concrete structures in civil engineering projects. For this purpose, an experimental database consisting of 1030 records has been compiled from the machine learning repository of the University of California, Irvine. The database was used to train and validate four conventional machine learning (CML) models, namely Artificial Neural Network (ANN), Linear and Non-Linear Multivariate Adaptive Regression Splines (MARS-L and MARS-C), Gaussian Process Regression (GPR), and Minimax Probability Machine Regression (MPMR). Subsequently, the predicted outputs of CML models were combined and trained using ANN to construct the Hybrid Ensemble Model (HENSM). It is observed that the proposed HENSM produces higher predictive accuracy compared to the CML models used in the present study. The predictive performance of all models for CS prediction was compared using the testing dataset and it is found that the HENSM model attained the highest predictive accuracy in both phases. Based on the experimental results, the newly constructed HENSM model is very potential to be a new alternative in handling the overfitting issues of CML models and hence, can be used to predict the concrete CS, including the design of less polluting and more sustainable concrete constructions.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Real-Time Drag Optimization of Aspect Ratio 13.5 Common Research Model with Distributed Flap System

This paper presents a real-time drag optimization study of the aspect ratio 13.5 Common Research Model (CRM) with a distributed mini-plain flap system. A surrogate aerodynamic model of the aspect ratio 13.5 CRM is developed based on an aerodynamic database computed by a transonic panel method to capture the aerodynamic coefficients as functions of the angle of attack, flap deflections, and Mach number. A recursive least-squares parameter estimation algorithm is designed to estimate the aerodynamic parameters of the surrogate model. The estimated surrogate model is then used in an on-line drag optimization strategy based on an adjoint method. The results of the real-time drag optimization indicate a drag reduction of 2.46% for Mach 0.80, 3.37% for Mach 0.85, and 1.95% for Mach 0.88. The results show the convergence of all parameter estimates.

Drag Optimization↗
DOE OSTI2026

Active learning using hybrid surrogate tool life modeling for machining process optimization

Here, this paper describes an active learning approach for part-to-part iterative machining process optimization using a hybrid surrogate tool life model. A probabilistic interpolating tool life model is developed by combining the empirical Taylor-type tool life equation and the model fit error. The probabilistic tool life model is then used to calculate the machining cost per part distribution. The optimal machining parameters are selected using an expected improvement in machining cost per part criterion. The method is validated numerically using experimental results; the results show a median convergence error of 2.2% after three tests over 400 simulations. The method is validated experimentally on two industrial applications for Ti-6Al-4V roughing resulting in a cost per part reduction greater than 23% after two tests. The described method is a robust solution for rapid convergence to optimal machining parameters in an industrial production environment.

Active learning↗
DOE OSTI2023

Development of Microreactor Automated Control System (MACS): Surrogate Plant-level Modeling and Control Algorithms Integration

This report discusses progress on the modeling and integration task as part of the development of Microreactor Automated Control System (MACS). What follows is a discussion of the software tools used to develop a surrogate microreactor plant-level model, MACS module development, and a summary of the findings from integration with a hardware-in-the-loop (HIL) setup at Idaho National Laboratory (INL). Oak Ridge National Laboratory worked with INL to understand available hardware at INL (such as existing control platforms). With this information and using a preliminary framework for MACS with software interfaces defined, surrogate models and initial automated control algorithms were created for integration into the hardware to provide a HIL demonstration platform for MACS. Available reduced order reactor models that leverage existing microreactor neutronics and thermal hydraulics models have been integrated in the surrogate plant-level model. The surrogate model has been evaluated for sensitivity of all parameters and the MACS software modules (including the surrogate model) have been demonstrated to interact with the hardware. The integration, however, pointed to the need for further improvements to the framework—and specifically improvements to the interfaces to ensure that the HIL simulator is capable of longer-term stable operation with MACS in the loop. These improvements will be the focus of future research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

ROMNet: Neural-Network-Based Surrogates for Reduced-Order Model Dynamics

SAND2023-05829O ROMNet is a toolbox built on the Tensorflow library for training reduced-order, neural operator surrogate models. The software is used for training reduced order neural operator surrogate models for dynamical systems applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗
NASA NTRS2004

Investigation of Navier-Stokes Code Verification and Design Optimization

With rapid progress made in employing computational techniques for various complex Navier-Stokes fluid flow problems, design optimization problems traditionally based on empirical formulations and experiments are now being addressed with the aid of computational fluid dynamics (CFD). To be able to carry out an effective CFD-based optimization study, it is essential that the uncertainty and appropriate confidence limits of the CFD solutions be quantified over the chosen design space. The present dissertation investigates the issues related to code verification, surrogate model-based optimization and sensitivity evaluation. For Navier-Stokes (NS) CFD code verification a least square extrapolation (LSE) method is assessed. This method projects numerically computed NS solutions from multiple, coarser base grids onto a freer grid and improves solution accuracy by minimizing the residual of the discretized NS equations over the projected grid. In this dissertation, the finite volume (FV) formulation is focused on. The interplay between the xi concepts and the outcome of LSE, and the effects of solution gradients and singularities, nonlinear physics, and coupling of flow variables on the effectiveness of LSE are investigated. A CFD-based design optimization of a single element liquid rocket injector is conducted with surrogate models developed using response surface methodology (RSM) based on CFD solutions. The computational model consists of the NS equations, finite rate chemistry, and the k-6 turbulence closure. With the aid of these surrogate models, sensitivity and trade-off analyses are carried out for the injector design whose geometry (hydrogen flow angle, hydrogen and oxygen flow areas and oxygen post tip thickness) is optimized to attain desirable goals in performance (combustion length) and life/survivability (the maximum temperatures on the oxidizer post tip and injector face and a combustion chamber wall temperature). A preliminary multi-objective optimization study is carried out using a geometric mean approach. Following this, sensitivity analyses with the aid of variance-based non-parametric approach and partial correlation coefficients are conducted using data available from surrogate models of the objectives and the multi-objective optima to identify the contribution of the design variables to the objective variability and to analyze the variability of the design variables and the objectives. In summary the present dissertation offers insight into an improved coarse to fine grid extrapolation technique for Navier-Stokes computations and also suggests tools for a designer to conduct design optimization study and related sensitivity analyses for a given design problem.

Vaidyanathan, Rajkumar↗
DOE OSTI2023

Linear model decision trees as surrogates in optimization of engineering applications

Machine learning models are promising as surrogates in optimization when replacing difficult to solve equations or black-box type models. This work demonstrates the viability of linear model decision trees as piecewise-linear surrogates in decision-making problems. Linear model decision trees can be represented exactly in mixed-integer linear programming (MILP) and mixed-integer quadratic constrained programming (MIQCP) formulations. Furthermore, they can represent discontinuous functions, bringing advantages over neural networks in some cases. We present several formulations using transformations from Generalized Disjunctive Programming (GDP) formulations and modifications of MILP formulations for gradient boosted decision trees (GBDT). We then compare the computational performance of these different MILP and MIQCP representations in an optimization problem and illustrate their use on engineering applications. Importantly, we observe faster solution times for optimization problems with linear model decision tree surrogates when compared with GBDT surrogates using the Optimization and Machine Learning Toolkit (OMLT).

42 ENGINEERING↗
DOE OSTI2024

Machine learning surrogates for surface complexation model of uranium sorption to oxides

Abstract The safety assessments of the geological storage of spent nuclear fuel require understanding the underground radionuclide mobility in case of a leakage from multi-barrier canisters. Uranium, the most common radionuclide in non-reprocessed spent nuclear fuels, is immobile in reduced form (U(IV) and highly mobile in an oxidized state (U(VI)). The latter form is considered one of the most dangerous environmental threats in the safety assessments of spent nuclear fuel repositories. The sorption of uranium to mineral surfaces surrounding the repository limits their mobility. We quantify uranium sorption using surface complexation models (SCMs). Unfortunately, numerical SCM solvers often encounter convergence problems due to the complex nature of convoluted equations and correlations between model parameters. This study explored two machine learning surrogates for the 2-pK Triple Layer Model of uranium retention by oxide surfaces if released as U(IV) in the oxidizing conditions: random forest regressor and deep neural networks. Our surrogate models, particularly DNN, accurately reproduce SCM model predictions at a fraction of the computational cost without any convergence issues. The safety assessment of spent fuel repositories, specifically the migration of leaked radioactive waste, will benefit from having ultrafast AI/ML surrogates for the computationally expensive sorption models that can be easily incorporated into larger-scale contaminant migration models. One such model is presented here.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

A Data-Driven Global Sensitivity Analysis Framework for Three-Phase Distribution System with PVs

Global sensitivity analysis (GSA) of distribution systems with respect to stochastic PV and load variations plays an important role in designing optimal voltage control schemes. This paper proposes a data-driven framework for GSA of distribution systems. In particular, two representative surrogate modeling-based approaches are developed, including the traditional Gaussian process-based and the analysis of variance (ANOVA) kernel ones. The key idea is to develop a surrogate model that captures the hidden global relationship between voltage and real and reactive power injections from the historical data. With the surrogate model, the Sobol indices can be conveniently calculated through either the sampling-based method or the analytical method to assess the global sensitivity of voltage to variations of PV and load power injections. The sampling-based method approximates the Sobol indices using Monte Carlo simulations while the analytical method calculates them by resorting to the ANOVA expansion framework. Comparison results with other model-based GSA methods on the unbalanced three-phase IEEE 37-bus and 123-bus distribution systems show that the proposed framework can achieve much higher computational efficiency with negligible loss of accuracy. The results on a real 240-node distribution system using actual smart meter data further validate the feasibility and scalability of the proposed framework.

14 SOLAR ENERGY↗
DOE OSTI2022

Chemical kinetic interactions of NO with a multi-component gasoline surrogate: Experiments and modeling

Here this work reports an experimental and modeling study on the chemical kinetic interactions of NO with a multi-component gasoline surrogate, namely PACE-20, using a twin-piston rapid compression machine at a stochiometric fuel loading with 20% EGR (exhaust gas recirculation) by mass, pressures of 20 and 40 bar, and temperatures from 700 to 930 K. Five NO concentrations are investigated, namely 0, 20, 50, 70 and 150 ppm, where NO addition effects are characterized through changes in PACE-20 ignition reactivity and heat release characteristics. Experiments indicate that within the low-temperature regime, NO promotes low-temperature heat release rate and main ignition reactivity at low addition levels, with saturation or even inhibiting effects observed at >50 ppm NO addition, while within the NTC/intermediate-temperature regime, adding NO only promotes reactivity. A recently updated, detailed chemical kinetic model with chemistry specific to NOx/hydrocarbons interaction incorporated is used to simulate the experiments, and reasonable agreement is obtained. In-depth sensitivity and rate of production analyses are further performed. The results indicate that NO interacts with PACE-20 via two types of interaction: (a) direct interactions between NO and PACE-20 derivatives, primarily through NO+HO 2 ↔NO 2 +OH and RO 2 +NO↔RO+NO 2 , and (b) indirect interactions between PACE-20 derivatives and NO 2 produced from the direct interactions, primarily through R+NO 2 ↔RO+NO. The observed NO inhibiting effect at low temperatures and 150 ppm NO addition is attributed to the lack of HO 2 radicals to sustain NO consumption via NO+HO 2 ↔NO 2 +OH, and the take-up of inhibiting pathways via RO 2 +NO↔RO+NO 2 . The results also indicate that even with the presence of multiple fuel components, NOx/hydrocarbons interactions are highly selective, and are mainly initiated by the interactions between NO and RO 2 radicals from cyclopentane and ethanol, as well as between NO 2 and R radicals from toluene, 1,2,4-trimethylbenzene and 1-hexene. Further studies on these interactive reactions are therefore highly recommended.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modelling of a Flow-Induced Oscillation, Two-Cylinder, Hydrokinetic Energy Converter Based on Experimental Data

The VIVACE Converter consists of cylindrical oscillators in tandem subjected to transverse flow-induced oscillations (FIOs) that can be improved by varying the system parameters for a given in-flow velocity: damping, stiffness, and in-flow center-to-center spacing. Compared to a single isolated cylinder, tandem cylinders can harness more hydrokinetic energy due to synergy in FIO. Experimental and numerical methods have been utilized to analyze the FIO and energy harnessing of VIVACE. A surrogate-based model of two tandem cylinders is developed to predict the power harvesting and corresponding efficiency by introducing a backpropagation neural network. It is then utilized to reduce excessive experimental or computational testing. The effects of spacing, damping, and stiffness on harvested power and efficiency of the established prediction-model are analyzed. At each selected flow velocity, optimization results of power harvesting using the prediction-model are calculated under different combinations of damping and stiffness. The main conclusions are: (1) The surrogate model, built on extensive experimental data for tandem cylinders, can predict the cylinder oscillatory response accurately. (2) Increasing the damping ratio range from 0–0.24 to 0–0.30 is beneficial for improving power efficiency, but has no significant effect on power harvesting. (3) In galloping, a spacing ratio of 1.57 has the highest optimal harnessed power and efficiency compared with other spacing values. (4) Two tandem cylinders can harness 2.01–4.67 times the optimal power of an isolated cylinder. In addition, the former can achieve 1.46–4.01 times the efficiency of the latter. (5) The surrogate model is an efficient predictive tool defining parameters of the Converter for improved energy acquisition.

backpropagation neural network↗
DOE OSTI2022

Efficient data acquisition and training of collisional-radiative model artificial neural network surrogates through adaptive parameter space sampling

Abstract Effective plasma transport modeling of magnetically confined fusion devices relies on having an accurate understanding of the ion composition and radiative power losses of the plasma. Generally, these quantities can be obtained from solutions of a collisional-radiative (CR) model at each time step within a plasma transport simulation. However, even compact, approximate CR models can be computationally onerous to evaluate, and in-situ evaluation of these models within a larger plasma transport code can lead to a rigid bottleneck. As a way to bypass this bottleneck, we propose deploying artificial neural network (ANN) surrogates to allow rapid evaluation of the necessary plasma quantities. However, one issue with training an accurate ANN surrogate is the reliance on a sufficiently large and representative training and validation data set, which can be time-consuming to generate. In this work we explore a data-driven active learning and training routine to allow autonomous adaptive sampling of the problem parameter space to ensure a sufficiently large and meaningful set of training data is assembled for the network training. As a result, we can demonstrate approximately order-of-magnitude savings in required training data samples to produce an accurate surrogate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Case Study: Leveraging GenAI to Build AI-based Surrogates and Regressors for Modeling Radio Frequency Heating in Fusion Energy Science

This work presents a detailed case study on using Generative AI (GenAI) to develop AI surrogates for simulation models in fusion energy research. The scope includes the methodology, implementation, and results of using GenAI to assist in model development and optimization, comparing these results with previous manually developed models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Visibility-enhanced model-free deep reinforcement learning algorithm for voltage control in realistic distribution systems using smart inverters

Increasing integration of distributed solar photovoltaic (PV) into distribution networks could result in adverse effects on grid operation. Traditional model-based control algorithms require accurate model information that is difficult to acquire and thus are challenging to implement in practice. Here, this paper proposes a surrogate model-enabled grid visibility scheme to empower deep reinforcement learning (DRL) approach for distribution network voltage regulation using PV inverters with minimal system knowledge. In contrast to existing DRL methods, this paper presents and corroborates the adverse impact of missing load information on DRL performance and, based on this finding, proposes a surrogate model methodology to impute load information utilizing observable data. Additionally, a multi-fidelity neural network is utilized to construct the DRL training environment, chosen for its efficient data utilization and enhanced robustness to data uncertainty. The feasibility and effectiveness of the proposed algorithm are assessed by considering DRL testing across varying degrees of observable load information and diverse training environments on a realistic power system.

14 SOLAR ENERGY↗