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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Developing Uncertainty Quantification Strategies in Electromagnetic Problems Involving Highly Resonant Cavities

High-quality factor resonant cavities are challenging structures to model in electromagnetics owing to their large sensitivity to minute parameter changes. Therefore, uncertainty quantification (UQ) strategies are pivotal to understanding key parameters affecting the cavity response. Furthermore, we discuss here some of these strategies focusing on shielding effectiveness (SE) properties of a canonical slotted cylindrical cavity that will be used to develop credibility evidence in support of predictions made using computational simulations for this application.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A D-term Modeling Code (DMC) for Simultaneous Calibration and Full-Stokes Imaging of Very Long Baseline Interferometric Data

In this paper we present DMC, a model and associated tool for polarimetric imaging of very long baseline interferometry data sets that simultaneously reconstructs the full-Stokes emission structure along with the station-based gain and leakage calibration terms. DMC formulates the imaging problem in terms of posterior exploration, which is achieved using Hamiltonian Monte Carlo sampling. The resulting posterior distribution provides a natural quantification of uncertainty in both the image structure and the data calibration. We run DMC on both synthetic and real data sets, the results of which demonstrate its ability to accurately recover both the image structure and calibration quantities, as well as to assess their corresponding uncertainties. The framework underpinning DMC is flexible, and its specific implementation is under continued development.

47 OTHER INSTRUMENTATION↗
NASA NTRSDate not supplied

SLS Integrated Modal Test Uncertainty Quantification using the Hybrid Parametric Variation Method

Uncertainty in structural loading during launch is a significant concern in the development of spacecraft and launch vehicles. Small variations in launch vehicle and payload mode shapes and their interaction can result in significant variation in system loads. In many cases involving large aerospace systems it is difficult, not economical, or impossible to perform a system modal test. However, it is still vital to obtain test results that can be compared with analytical predictions to validate models. Instead, the “Building Block Approach” is used in which system components are tested individually. Component models are correlated and updated to agree as best they can with test results. The Space Launch System consists of a number of components that are assembled into a launch vehicle. Finite element models of the components are developed, reduced to Hurty/Craig-Bampton models and assembled to represent different phases of flight. The only opportunity to obtain modal test data from an assembled Space Launch System will be during the Integrated Modal Test. There is always uncertainty in every model, which flows into uncertainty in predicted system results. Uncertainty Quantification is used to determine statistical bounds on prediction accuracy based on model uncertainty. For the Space Launch System, model uncertainty is at the Hurty/Craig-Bampton component level. Uncertainty in the Hurty/Craig-Bampton components is quantified using the hybrid parametric variation approach that combines parametric and nonparametric uncertainty. Uncertainty in model form is one of the biggest contributors to uncertainty in complex built-up structures. This type of uncertainty cannot be represented by variations infinite element model input parameters and thus cannot be included in a parametric approach. However, model-form uncertainty can be modeled using a nonparametric approach based on random matrix theory. The hybrid parametric variation method requires the selection of dispersion values for the Hurty/Craig-Bampton fixed-interface eigenvalues, and the Hurty/Craig-Bampton stiffness matrices. Component test/analysis frequency error is used to identify the fixed-interface eigenvalue dispersions, while test/analysis cross-orthogonality is used to identify stiffness dispersion values. The hybrid parametric variation uncertainty quantification approach is applied to the Space Launch System Integrated Modal Test configuration. Monte Carlo analysis is performed, and statistics are determined for modal correlation metrics, frequency response from Integrated Modal Test shakers to selected accelerometers, as well as other metrics for determining how well target modes are excited and identified. If the predicted uncertainty envelopes future Integrated Modal Test results, then there will be increased confidence in the utility of the component-based hybrid parametric variation uncertainty quantification approach.

Uncertainty Quantification↗
DOE OSTI2025

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗
DOE OSTI2024

Active learning of ternary alloy structures and energies

Abstract Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner. Here, we combine active learning with a dropout graph convolutional network (dGCN) as a surrogate model to explore the complex materials space of high-entropy alloys (HEAs). We train the dGCN on the formation energies of disordered binary alloy structures in the Pd-Pt-Sn ternary alloy system and improve predictions on ternary structures by performing reduced optimization of the formation free energy, the target property that determines HEA stability, over ensembles of ternary structures constructed based on two coordinate systems: (a) a physics-informed ternary composition space, and (b) data-driven coordinates discovered by the Diffusion Maps manifold learning scheme. Both reduced optimization techniques improve predictions of the formation free energy in the ternary alloy space with a significantly reduced number of DFT calculations compared to a high-fidelity model. The physics-based scheme converges to the target property in a manner akin to a depth-first strategy, whereas the data-driven scheme appears more akin to a breadth-first approach. Both sampling schemes, coupled with our acquisition function, successfully exploit a database of DFT-calculated binary alloy structures and energies, augmented with a relatively small number of ternary alloy calculations, to identify stable ternary HEA compositions and structures. This generalized framework can be extended to incorporate more complex bulk and surface structural motifs, and the results demonstrate that significant dimensionality reduction is possible in thermodynamic sampling problems when suitable active learning schemes are employed.

Chemistry↗
DOE OSTI2025

GPR_calculator: An on-the-fly surrogate model to accelerate massive nudged elastic band calculations

We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate computationally expensive electronic structure calculations. The key idea is to dynamically train a GPR model during the simulation that can accurately predict energies and forces with uncertainty quantification. When the uncertainty is high, the costly electronic structure calculation is performed to obtain the ground truth data, which is then used to update the GPR model. To illustrate the effectiveness of GPR_calculator, we demonstrate its application in Nudged Elastic Band (NEB) simulations of surface diffusion and reactions, achieving 3-10 times acceleration compared to pure ab initio calculations. The source code is available at https://github.com/MaterSim/GPR_calculator.

Gaussian process regression↗
DOE OSTI2022

A machine learning pipeline for membrane segmentation of cryo-electron tomograms

We describe how to use several machine learning techniques organized in a learning pipeline to segment and identify cell membrane structures from cryo electron tomograms. These tomograms are difficult to analyze with traditional segmentation tools. The learning pipeline in our approach starts from supervised learning via a special convolutional neural network trained with simulated data. It continues with semi-supervised reinforcement learning and/or a region merging technique that tries to piece together disconnected components belonging to the same membrane structure. A parametric or non-parametric fitting procedure is then used to enhance the segmentation results and quantify uncertainties in the fitting. Domain knowledge is used in generating the training data for the neural network and in guiding the fitting procedure through the use of appropriately chosen priors and constraints. We demonstrate that the approach proposed here works well for extracting membrane surfaces in two real tomogram datasets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Towards precise and accurate calculations of neutrinoless double-beta decay

We present the results of a National Science Foundation Project Scoping Workshop, the purpose of which was to assess the current status of calculations for the nuclear matrix elements governing neutrinoless double-beta decay and determine if more work on them is required. After reviewing important recent progress in the application of effective field theory, lattice quantum chromodynamics, and ab initio nuclear-structure theory to double-beta decay, we discuss the state of the art in nuclear-physics uncertainty quantification and then construct a roadmap for work in all these areas to fully complement the increasingly sensitive experiments in operation and under development. The roadmap includes specific projects in theoretical and computational physics as well as the use of Bayesian methods to quantify both intra- and inter-model uncertainties. Here, the goal of this ambitious program is a set of accurate and precise matrix elements, in all nuclei of interest to experimentalists, delivered together with carefully assessed uncertainties. Such calculations will allow crisp conclusions from the observation or non-observation of neutrinoless double-beta decay, no matter what new physics is at play.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data

We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using nonstationary Gaussian processes. The Gaussian process prior mean and kernel functions are designed to mitigate well-known numerical challenges with the Fourier transform, including discrete measurement binning and detector windowing, while encoding fundamental yet minimal physical knowledge of the liquid structure. We demonstrate uncertainty propagation of the Gaussian process posterior to unmeasured quantities of interest. Experimental radial distribution functions of liquid argon and water with uncertainty quantification are provided as both a proof of principle for the method and a benchmark for molecular models.

Chemical structure↗
NASA NTRS1990

Probabilistic simulation of uncertainties in thermal structures

Development of probabilistic structural analysis methods for hot structures is a major activity at NASA-Lewis, and consists of five program elements: (1) probabilistic loads, (2) probabilistic finite element analysis, (3) probabilistic material behavior, (4) assessment of reliability and risk, and (5) probabilistic structural performance evaluation. Attention is given to quantification of the effects of uncertainties for several variables on High Pressure Fuel Turbopump blade temperature, pressure, and torque of the Space Shuttle Main Engine; the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; evaluation of the failure probability; reliability and risk-cost assessment; and an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

Chamis, C. C.↗
NASA NTRS1990

Probabilistic simulation of uncertainties in thermal structures

Development of probabilistic structural analysis methods for hot structures is a major activity at Lewis Research Center. It consists of five program elements: (1) probabilistic loads; (2) probabilistic finite element analysis; (3) probabilistic material behavior; (4) assessment of reliability and risk; and (5) probabilistic structural performance evaluation. Recent progress includes: (1) quantification of the effects of uncertainties for several variables on high pressure fuel turbopump (HPFT) blade temperature, pressure, and torque of the Space Shuttle Main Engine (SSME); (2) the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; (3) evaluation of the failure probability; (4) reliability and risk-cost assessment, and (5) an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

Chamis, Christos C.↗
DOE OSTI2021

From noise to information: The transfer function formalism for uncertainty quantification in reconstructing the nuclear density

The neutron distribution of neutron-rich nuclei provides critical information on the structure of finite nuclei and neutron stars. Parity violating experiments—such as PREX and CREX—provide a clean and largely model-independent determination of neutron densities. Such experiments, however, are challenging and expensive, which is why sound statistical arguments are required to maximize the information gained. We introduce a new framework, the “transfer function formalism,” aimed at uncertainty quantification, model selection, and experimental design in the context of neutron densities. The transfer functions (TFs) are built analytically by expressing the linear response of the objective function (e.g., χ2) to small perturbations of the data. Using the TF formalism, we are able to analyze the expected overall uncertainty—quantified in terms of bias and variance—of the mean square radius and interior density of 48 Ca and 208 Pb. Using relativistic mean field models as a proxy for the weak-charge density—and assuming that a total of five measurements could be performed on the weak form factor of 48 Ca and 208 Pb—we identify the optimal models and experimental locations that minimize the uncertainty in the extraction of the radius and interior density. We also explore the use of the TF formalism to understand the influence of prior distributions for the model parameters, as well as the optimization of model hyperparameters not constrained by the data. Here,we establish how the choice of experimental locations and the model that is used can have a significant impact on the final uncertainties of the extracted quantities of interest. For challenging experiments such as CREX and PREX, a proper quantification of such uncertainties is critical. We have demonstrated how the TF formalism provides several advantages for this type of analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Flow-driven spectral chaos (FSC) method for long-time integration of second-order stochastic dynamical systems

For decades, uncertainty quantification techniques based on the spectral approach have been demonstrated to be computationally more efficient than the Monte Carlo method for a wide variety of problems, particularly when the dimensionality of the probability space is relatively low. The time-dependent generalized polynomial chaos (TD-gPC) is one such technique that uses an evolving orthogonal basis to better represent the stochastic part of the solution space in time. Here in this paper, we present a new numerical method that uses the concept of enriched stochastic flow maps to track the evolution of the stochastic part of the solution space in time. The computational cost of this proposed flow-driven stochastic chaos (FSC) method is an order of magnitude lower than TD-gPC for comparable solution accuracy. This gain in computational cost is realized because, unlike most existing methods, the number of basis vectors required to track the stochastic part of the solution space does not depend upon the dimensionality of the probability space. Four representative numerical examples are presented to demonstrate the performance of the FSC method for long-time integration of second-order stochastic dynamical systems in the context of stochastic dynamics of structures.

FSC↗
DOE OSTI2025

Understanding Model Inadequacy in TRISO Nuclear Fuel Fission Products Release Models: Empirical and Mechanistic Approaches

The increasing use of tristructural isotropic (TRISO) particle fuel in both advanced and existing reactors necessitates a thorough evaluation of uncertainties and shortcomings in TRISO fission product release models. These inadequacies arise from the simplifications made in computational models compared to experimental data. Utilizing the BISON fuel performance code and experimental data from the Advanced Gas Reactor (AGR) program provides a unique chance to rigorously assess these inadequacies within a Bayesian uncertainty quantification (UQ) framework. This study contrasts the standard Bayesian framework with the Kennedy-O'Hagan (KOH) framework, which explicitly accounts for modeling inadequacies, in the context of UQ for TRISO silver release models. It examines both the traditional Arrhenius equation and a more advanced lower-length-scale (LLS)-informed model that incorporates microstructure information. The inverse UQ process applied to AGR-2 and AGR-3/4 datasets identified modeling inadequacy as the primary source of uncertainty, with experimental noise also being significant, while model parameter uncertainty was minimal. Both the Arrhenius and LLS-informed models showed similar levels of modeling inadequacy. For forward predictive UQ using the AGR-1 dataset, the KOH framework enhanced the accuracy and quality of quantified uncertainties by approximately 30% and 40%, respectively, compared to the standard Bayesian framework. This improvement was observed for both the Arrhenius and LLS-informed models. At the engineering scale, both models performed similarly, but the LLS-informed model outperformed the Arrhenius equation at the mesoscale. These findings underscore the importance of explicitly considering modeling inadequacy in the UQ process and highlight the need for ongoing refinement of physics-based models to address these shortcomings.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Unpacking model inadequacy: The quantification of silver release from TRISO fuel by considering empirical and mechanistic approaches

Increasing adoption of the proposed tristructural isotropic (TRISO) particle fuel for both advanced and existing reactors makes it critical to assess and address any uncertainties and inadequacies of TRISO fission product release models. Model inadequacy stems from simplifications made to the computational model when compared to the experiments. The modeling and simulation efforts conducted using the BISON fuel performance code, along with the experimental campaigns carried out under the Advanced Gas Reactor Fuel Development and Qualification Program, afford a unique opportunity to conduct a rigorous modeling inadequacy assessment within the Bayesian uncertainty quantification (UQ) framework. Here, this study compares the standard Bayesian framework against the Kennedy-O'Hagan (KOH) framework, which explicitly represents modeling inadequacy, in regard to UQ for TRISO silver release models. For this purpose, both the traditional Arrhenius equation fitted to experimental data and the more advanced lower-length-scale (LLS)-informed model, which considers microstructure information, are independently considered. Applying the inverse UQ process on the AGR-2 and -3/4 datasets revealed modeling inadequacy to be the most dominant source of uncertainty. Experimental noise uncertainty is also significant; however, model parameter uncertainty can be considered negligible. Interestingly, both the Arrhenius equation and the LLS-informed model demonstrated similar levels of modeling inadequacy. For the forward predictive UQ, the KOH framework improved both the accuracy and quality of quantified uncertainties in comparison to the standard Bayesian framework. This is true for both the Arrhenius equation and the LLS-informed model. In comparing these modeling approaches, both demonstrated similar performance at the engineering scale, while the LLS-informed model expectedly outperformed the Arrhenius equation at the mesoscale. These conclusions highlight the importance of explicitly accounting for modeling inadequacy in the UQ process, and reinforce the need for continuous refinement of physics-based models in order to address the modeling inadequacy.

Advanced reactors↗
DOE OSTI2025

A high-throughput approach for statistical process optimization in Laser Powder Bed Fusion

Process variability is inherent in metal additive manufacturing (AM). However, it is often overlooked in process optimization frameworks, constraining the understanding of process uncertainties and their influence on parameter selection. To address this, we present an integrated framework that combines high-throughput single-track experiments, GAN-based melt pool geometry extraction, robust statistical and machine learning modeling, and uncertainty-quantified process mapping. Process variability is characterized through single-track melt pool behaviors, and its influence on defect formation is systematically quantified to enable statistically guided process parameter optimization. This approach is demonstrated on Laser Powder Bed Fusion (L-PBF) of stainless steel 316L, effectively capturing the interplay between process parameters, melt pool variability, and defect probability. By integrating uncertainty quantification into process optimization, this study provides a structured methodology for addressing variability challenges in AM quality control, ultimately contributing to enhanced manufacturing reliability.

Laser Powder Bed Fusion↗
DOE OSTI2022

Nuclear properties with semilocal momentum-space regularized chiral interactions beyond N 2 LO

We present a comprehensive investigation of few-nucleon systems as well as light and medium-mass nuclei up to A = 48 using the current Low Energy Nuclear Physics International Collaboration two-nucleon interactions in combination with the third-order (N 2 LO) three-nucleon forces. To address the systematic overbinding of nuclei starting from A ≈ 10 found in our earlier study utilizing the N 2 LO two- and three-nucleon forces, we take into account higher-order corrections to the two-nucleon potentials up through fifth order in chiral effective field theory. Here, the resulting Hamiltonian can be completely determined using the A = 3 binding energies and selected nucleon-deuteron cross sections as input. It is then shown to predict other nucleon-deuteron scattering observables and spectra of light p-shell nuclei, for which a detailed correlated truncation error analysis is performed, in agreement with experimental data. Moreover, the predicted ground state energies of nuclei in the oxygen isotopic chain from 14 O to 26 O as well as 40 Ca and 48 Ca show a remarkably good agreement with experimental values, given that the Hamiltonian is fixed completely from the A ≤ 3 data, once the fourth-order (N 3 LO) corrections to the two-nucleon interactions are taken into account. On the other hand, the charge radii are found to be underpredicted by ≈10% for the oxygen isotopes and by almost 20% for 40 Ca and 48 Ca.

20 ≤ A ≤ 38↗
DOE OSTI2025

Block-Structured Operator Inference for Coupled Multiphysics Model Reduction

This work presents a block-structured formulation of Operator Inference as a way to learn structured reduced-order models for multiphysics systems. The approach specifies the governing equation structure for each physics component and the structure of the coupling terms. Once the multiphysics structure is specified, the reduced-order model is learned from snapshot data following the nonintrusive Operator Inference methodology. In addition to preserving physical system structure, which in turn permits preservation of system properties such as stability and second-order structure, the block-structured approach has the advantages of reducing the overall dimensionality of the learning problem and admitting tailored regularization for each physics component. The numerical advantages of the block-structured formulation over a monolithic Operator Inference formulation are demonstrated for aeroelastic analysis, which couples aerodynamic and structural models. For the benchmark test case of the AGARD 445.6 wing, block-structured Operator Inference provides an average 20% online prediction speedup over monolithic Operator Inference across subsonic and supersonic flow conditions in both the stable and fluttering parameter regimes while preserving the accuracy achieved with monolithic Operator Inference.

42 ENGINEERING↗