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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

A Kriging Surrogate Model for Computing Gas Mixture Equations of State

Accurate simulation of the complex flow following the detonation of an explosive material is a challenging problem. In these flows, the detonation products of the explosive must be treated as a real gas while the surrounding air is treated as an ideal gas. As the detonation process unfolds and the blast wave moves into the surrounding ambient air, the products of detonation expand outward and interact with the air creating a mixture region. In this region, both of the state equations for air and the products must be satisfied. One of the most accurate, yet computationally expensive, methods to handle this problem is an algorithm that iterates between the equations of state until both pressure and temperature reach an equilibrium inside of a computational cell. Since this mixture region moves and grows over time, this algorithm must be performed millions, or even billions, of times in a typical detonation simulation. As such, these calculations can account for a large percentage of the overall solution time. This work aims to use a kriging surrogate model to replace this process. The iterative method solves a nonlinear system of equations created from the gas mixture density, internal energy, and composition using a Broyden iterative solver to obtain an output pressure and temperature. Kriging is used to produce curve fits which interpolate selected pressures and temperatures from this solver from appropriate ranges of the mixture input quantities. Using a finite volume hydrocode, the performance of the model with respect to the iterative solver is demonstrated in the simulation of a pentaerythritol tetranitrate (PETN) charge detonation. The model's computational speed and accuracy are quantified as a function of the choice of sampling points in order to try optimize the combination as well as to show the benefits of this novel approach.

Engineering↗
DOE OSTI2015

TU-CD-BRA-05: Atlas Selection for Multi-Atlas-Based Image Segmentation Using Surrogate Modeling

Purpose: The growing size and heterogeneity in training atlas necessitates sophisticated schemes to identify only the most relevant atlases for the specific multi-atlas-based image segmentation problem. This study aims to develop a model to infer the inaccessible oracle geometric relevance metric from surrogate image similarity metrics, and based on such model, provide guidance to atlas selection in multi-atlas-based image segmentation. Methods: We relate the oracle geometric relevance metric in label space to the surrogate metric in image space, by a monotonically non-decreasing function with additive random perturbations. Subsequently, a surrogate’s ability to prognosticate the oracle order for atlas subset selection is quantified probabilistically. Finally, important insights and guidance are provided for the design of fusion set size, balancing the competing demands to include the most relevant atlases and to exclude the most irrelevant ones. A systematic solution is derived based on an optimization framework. Model verification and performance assessment is performed based on clinical prostate MR images. Results: The proposed surrogate model was exemplified by a linear map with normally distributed perturbation, and verified with several commonly-used surrogates, including MSD, NCC and (N)MI. The derived behaviors of different surrogates in atlas selection and their corresponding performance in ultimate label estimate were validated. The performance of NCC and (N)MI was similarly superior to MSD, with a 10% higher atlas selection probability and a segmentation performance increase in DSC by 0.10 with the first and third quartiles of (0.83, 0.89), compared to (0.81, 0.89). The derived optimal fusion set size, valued at 7/8/8/7 for MSD/NCC/MI/NMI, agreed well with the appropriate range [4, 9] from empirical observation. Conclusion: This work has developed an efficacious probabilistic model to characterize the image-based surrogate metric on atlas selection. Analytical insights lead to valid guiding principles on fusion set size design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Estimation of k-ε parameters using surrogate models and jet-in-crossflow data

We demonstrate a Bayesian method that can be used to calibrate computationally expensive 3D RANS (Reynolds Av- eraged Navier Stokes) models with complex response surfaces. Such calibrations, conditioned on experimental data, can yield turbulence model parameters as probability density functions (PDF), concisely capturing the uncertainty in the parameter estimates. Methods such as Markov chain Monte Carlo (MCMC) estimate the PDF by sampling, with each sample requiring a run of the RANS model. Consequently a quick-running surrogate is used instead to the RANS simulator. The surrogate can be very difficult to design if the model's response i.e., the dependence of the calibration variable (the observable) on the parameter being estimated is complex. We show how the training data used to construct the surrogate can be employed to isolate a promising and physically realistic part of the parameter space, within which the response is well-behaved and easily modeled. We design a classifier, based on treed linear models, to model the "well-behaved region". This classifier serves as a prior in a Bayesian calibration study aimed at estimating 3 k - ε parameters ( C μ , C ε2 , C ε1 ) from experimental data of a transonic jet-in-crossflow interaction. The robustness of the calibration is investigated by checking its predictions of variables not included in the cal- ibration data. We also check the limit of applicability of the calibration by testing at off-calibration flow regimes. We find that calibration yield turbulence model parameters which predict the flowfield far better than when the nomi- nal values of the parameters are used. Substantial improvements are still obtained when we use the calibrated RANS model to predict jet-in-crossflow at Mach numbers and jet strengths quite different from those used to generate the ex- perimental (calibration) data. Thus the primary reason for poor predictive skill of RANS, when using nominal values of the turbulence model parameters, was parametric uncertainty, which was rectified by calibration. Post-calibration, the dominant contribution to model inaccuraries are due to the structural errors in RANS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Creep and Creep Fracture Modeling with Surrogate Creep Models and the Extended Finite Element Method

Alloy components in advanced nuclear reactors will be subjected to environmental conditions that could include high temperatures, irradiation, and exposure to corrosive salts. These conditions could lead to the formation of crack-like defects, which could grow over time in a mechanism known as creep crack growth (CCG). Predicting growth rates of these defects is important for assessing the safe operating life of advanced reactors. This project documents progress toward developing and testing next-generation data-driven constitutive models for deformation creep. It also documents the application of the extended finite element method in conjunction with surrogate creep models to predict CCG parameters under a variety of conditions. These important incremental developments contribute to the longer-term objective of developing microstructure-aware constitutive models that can be used for predicting creep deformation and CCG at the component scale with improved accuracy.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Materials Informatics at NASA GRC: Machine Learning Surrogate Modeling, Data Management, and Integrated Toolsets for Establishing/Maintaining the Digital Thread

Integrated Computational Materials Engineering (ICME) has recently received widespread attention due to its promises in reducing dependence on physical testing for engineering design by relying on simulation, reducing both time and cost to market for various applications. ICME however requires validated multiscale material models, which heavily depend on available test data with full material and test pedigree, including material processing, test and measurement equipment, raw data collection, and analysis methodology and results that is findable and usable, along with integrated, efficient toolsets for effectively passing information across various length and time scales across such models. At the NASA Glenn Research Center under the Transformational Tools and Technologies Project, significant recent efforts have been directed towards establishing the required cyberinfrastructure to enable optimized ICME processes and the design of “fit-for-purpose” materials to achieve the goals outlined in the NASA Vision 2040 report. Such efforts include development of multiscale physics-based material models, which can be used to train highly efficient surrogate machine learning models, development of best practices and infrastructure for effective, traceable materials information management, and development of toolsets that integrate with physics-based codes, machine learning models, and an information management system to enable high throughput of materials data collection and analysis, establishment of digital twins and the digital thread, and automation of the ICME design process for material optimization.

Machine Learning↗
DOE OSTI2018

Automatic Selection of High-Fidelity Models and Surrogates for Uncertainty Analysis

Surrogate models (SMs) with distinct features developed in the last decade provide an efficient substitute to the high-fidelity physical simulations. However, it is generally challenging to quantify the accuracy of surrogate models in a region of interest and examine reliability in the overall domain without additional system evaluations. This paper introduces a new scheme, automated adaptive model selection, to adaptively construct and quantify a set of surrogate models and automatically switch between the surrogates and a high-fidelity code. Cross-validation approaches, such as KFold, Leave One Out (LOO) and Leave P Out (LPO), are employed to assess the global accuracy of the surrogates. The switching strategy is based on local validation metrics, crowding distance, that are able to provide an assessment on the goodness of the prediction made by the surrogates. This decision metric decides whether the surrogates are good enough for a certain realization or whether the high-fidelity code needs to be executed. This new scheme has been implemented in Risk Analysis in Virtual ENvironment (RAVEN) software, which can be employed to accelerate the Probabilistic Risk Assessment (PRA) and Uncertainty Quantification (UQ) processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Experimental and fuel-surrogates modeling study of the high-pressure pyrolysis of specialty cetane number fuels: implications for fall-off in ethylene unimolecular dissociation

Single pulse shock tube experiments were conducted at 50 atm nominal pressure and 4 ms nominal reaction time over a temperature range of 900–1800 K, to study the pyrolysis speciation of a multi-component jet fuel, F-24, and six cetane number (CN) specialty fuels - CN30, CN35, CN40, CN45, CN50, and CN55. Gas chromatography (GC) was used to qualitatively and quantitatively analyze the post shock gases. The relationship between the formation of key pyrolysis species and the chemically controlled combustion propensity as reflected by the cetane number of each fuel was examined. A surrogate-based mechanism from the CRECK Modelling Group and chemical-functional group based optimized surrogates (CFGO) were used to simulate the pyrolysis speciation results. The model was able to capture the chemistry of most species except two important pyrolysis intermediates – ethylene and acetylene. Chemical kinetic analyses were performed to identify the important reactions which affect the chemistry of these species; however, the rate parameters of critical reactions were found to be unsuitable for simulating the present high-pressure studies. Here, to address this unsuitability, a theory-based fall-off analysis for three reactions representing the decomposition of ethylene and subsequent formation of acetylene was performed, and these are included in an updated version of the CRECK mechanism. This update resolves discrepancies between the experimental results and simulations for ethylene and acetylene. Reaction flux analyses using the updated surrogate model were also performed to identify the important reaction pathways responsible for the formation of crucial species and to provide an analysis of the chemistry of complex multi-component fuel systems. The fundamental reactions responsible for driving pyrolysis chemistry were greatly influenced by the chemical functional groups present in these fuels. In addition to updating the rate parameters of specific reactions to improve modeling, this study also emphasizes the effectiveness of the fuel-surrogate approach, where surrogates representing the chemical functional group composition of the parent fuel serve as a valuable tool for predicting the combustion chemistry of novel fuels.

Chemical Kinetics↗
DOE OSTI2022

Manifold Learning-Based Polynomial Chaos Expansions for High-Dimensional Surrogate Models

In this work we introduce a manifold learning-based method for uncertainty quantification (UQ) in systems describing complex spatiotemporal processes. Our first objective is to identify the embedding of a set of high-dimensional data representing quantities of interest of the computational or analytical model. For this purpose, we employ Grassmannian diffusion maps, a two-step nonlinear dimension reduction technique which allows us to reduce the dimensionality of the data and identify meaningful geometric descriptions in a parsimonious and inexpensive manner. Polynomial chaos expansion is then used to construct a mapping between the stochastic input parameters and the diffusion coordinates of the reduced space. An adaptive clustering technique is proposed to identify an optimal number of clusters of points in the latent space. The similarity of points allows us to construct a number of geometric harmonic emulators which are finally utilized as a set of inexpensive pretrained models to perform an inverse map of realizations of latent features to the ambient space and thus perform accurate out-of-sample predictions. Thus, the proposed method acts as an encoder-decoder system which is able to automatically handle very high-dimensional data while simultaneously operating successfully in the small-data regime. The method is demonstrated on two benchmark problems and on a system of advection-diffusion-reaction equations which model a first-order chemical reaction between two species. In all test cases, the proposed method is able to achieve highly accurate approximations which ultimately lead to the significant acceleration of UQ tasks.

42 ENGINEERING↗
DOE OSTI2023

PyApprox: A software package for sensitivity analysis, Bayesian inference, optimal experimental design, and multi-fidelity uncertainty quantification and surrogate modeling

PyApprox is a Python-based one-stop-shop for probabilistic analysis of numerical models such as those used in the earth, environmental and engineering sciences. Easy to use and extendable tools are provided for constructing surrogates, sensitivity analysis, Bayesian inference, experimental design, and forward uncertainty quantification. The algorithms implemented represent a wide range of methods for model analysis developed over the past two decades, including recent advances in multi-fidelity approaches that use multiple model discretizations and/or simplified physics to significantly reduce the computational cost of various types of analyses. An extensive set of Benchmarks from the literature is also provided to facilitate the easy comparison of new or existing algorithms for a wide range of model analyses. Here, this paper introduces PyApprox and its various features, and presents results demonstrating the utility of PyApprox on a benchmark problem modeling the advection of a tracer in groundwater.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2010

Surrogate modeling with surfpack.

Surfpack is a library of multidimensional function approximation methods useful for efficient surrogate-based sensitivity/uncertainty analysis or calibration/optimization. I will survey current Surfpack meta-modeling capabilities for continuous variables and describe recent progress generalizing to both continuous and categorical factors, including relevant test problems and analysis comparisons.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Dynamic PRA-Based Estimation of PWR Coping Time Using a Surrogate Model for Accident Tolerant Fuel

In this study, we propose an interpolation-based response surface surrogate methodology to manage a large number of scenarios in dynamic probabilistic risk assessment. It adopts the shape Dynamic Time Warping algorithm to cluster the interpolation neighborhood from time series sample data. The interpolation method was adapted from Taylor Kriging to allow a reduced-order model of the Taylor series. In order to demonstrate its applicability to complex issues in risk assessment for nuclear engineering, an example risk response surface to estimate emergency core cooling system (ECCS) criteria for triplex silicon carbide (SiC) accident-tolerant fuel was constructed. The response surface was exploited to estimate the cumulative failure probability of the fuel cladding structure due to the uncertainties in operator actions and safety systems. The functional failures were assessed based on a combination of individual layer failures computed by coupling Risk Analysis Virtual Environment software with a pressurized water reactor 1000-MW(electric) RELAP5 model and the in-house fuel performance assessment module. Results showed that SiC cladding failure probability spiked less than 1 min after a large-break loss-of- coolant accident whenever the current ECCS criteria for Zircaloy-4 (Zr-4) cladding was used. However, it still provides an increased safety margin of three orders of magnitude compared to Zr-4. This positive margin could be utilized to relax active ECCS requirements by allowing deviations of up to 450 s in its actuation time. The proposed surrogate methodology generated a response surface of SiC cladding failure probability reasonably well, with a significant savings of computation time. This methodology is expected to be useful in the analysis of system response with complex uncertainty sources.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Adaptive Data-Driven Deep-Learning Surrogate Model for Frontal Polymerization in Dicyclopentadiene

Frontal polymerization (FP) is a self-sustaining curing process that enables rapid and energy-efficient manufacturing of thermoset polymers and composites. Computational methods conventionally used to simulate the FP process are time-consuming, and repeating simulations are required for sensitivity analysis, uncertainty quantification, or optimization of the manufacturing process. Here, in this work, we develop an adaptive surrogate deep-learning model for FP of dicyclopentadiene (DCPD), which predicts the evolution of temperature and degree of cure orders of magnitude faster than the finite-element method (FEM). The adaptive algorithm provides a strategy to select training samples efficiently and save computational costs by reducing the redundancy of FEM-based training samples. The adaptive algorithm calculates the residual error of the FP governing equations using automatic differentiation of the deep neural network. A probability density function expressed in terms of the residual error is used to select training samples from the Sobol sequence space. The temperature and degree of cure evolution of each training sample are obtained by a 2D FEM simulation. The adaptive method is more efficient and has a better prediction accuracy than the random sampling method. With the well-trained surrogate neural network, the FP characteristics (front speed, shape, and temperature) can be extracted quickly from the predicted temperature and degree-of-cure fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Graph Neural Networks for Surrogate Modeling of Offshore Floating Platforms

Floating offshore wind turbines (FOWTs) present an significant opportunity to increase renewable energy generation. However, significant challenges remain before FOWTs can be widely commercialized and deployed. In particular, hydrodynamic loading on the platforms can stress the overall structure, damage the mooring systems, and impact power generation. Studying these loads is difficult and often relies on computationally expensive models or experiments. In this work, we explore the use of graph neural networks (GNNs) to construct flexible, data-driven surrogates for hydrodynamic loads on platforms. We leverage the natural graph-like structure of offshore wind platform designs to enable the GNN model to learn to approximate the loads for different wave conditions and structural designs. We demonstrate potential uses for the surrogate by performing parameter sweeps and ridge analysis on the trained model to identify the impacts of different wave and structural features on the loads.

floating offshore wind turbines↗
DOE OSTI2019

On-line Generation and Error Handling for Surrogate Models within Multifidelity Uncertainty Quantification

Uncertainty quantification is recognized as a fundamental task to obtain predictive numerical simulations. However, many realistic engineering applications require complex and computationally expensive high-fidelity numerical simulations for the accurate characterization of the system responses. Moreover, complex physical models and extreme operative conditions can easily lead to hundreds of uncertain parameters that need to be propagated through high-fidelity codes. Under these circumstances, a single fidelity approach, i.e. a workflow that only uses high-fidelity simulations to perform the uncertainty quantification task, is unfeasible due to the prohibitive overall computational cost. In recent years, multifidelity strategies have been introduced to overcome this issue. The core idea of this family of methods is to combine simulations with varying levels of fidelity/accuracy in order to obtain the multifidelity estimators or surrogates with the same accuracy of their single fidelity counterparts at a much lower computational cost. This goal is usually accomplished by defining a prioria sequence of discretization levels or physical modeling assumptions that can be used to decrease the complexity of a numerical realization and thus its computational cost. However ,less attention has been dedicated to low-fidelity models that can be built directly from the small number of high-fidelity simulations available. In this work we focus our attention on Reduced-Order Models that can be considered a particular class of data-driven approaches. Our main goal is to explore the combination of multifidelity uncertainty quantification and reduced-order models to obtain an efficient framework for propagating uncertainties through expensive numerical codes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Sequential Designs Based on Bayesian Uncertainty Quantification in Sparse Representation Surrogate Modeling

A numerical method, called OBSM, was recently proposed which employs overcomplete basis functions to achieve sparse representations. While the method can handle non-stationary response without the need of inverting large covariance matrices, it lacks the capability to quantify uncertainty in predictions. We address this issue by proposing a Bayesian approach which first imposes a normal prior on the large space of linear coefficients, then applies the MCMC algorithm to generate posterior samples for predictions. From these samples, Bayesian credible intervals can then be obtained to assess prediction uncertainty. A key application for the proposed method is the efficient construction of sequential designs. Several sequential design procedures with different infill criteria are proposed based on the generated posterior samples. As a result, numerical studies show that the proposed schemes are capable of solving problems of positive point identification, optimization, and surrogate fitting.

97 MATHEMATICS AND COMPUTING↗