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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Numerical Uncertainties vs. Model Uncertainties in Two-phase Flow Simulations

In recent years, verification, validation and uncertainty quantification (VVUQ) have become a common practice in thermal-hydraulics analysis. In general, these activities deal with propagations of uncertainties in computer code simulations, e.g., through system analysis codes. However, most existing such activities in thermal-hydraulics analysis have been primarily focused on model uncertainties, while numerical uncertainties were largely overlooked. Numerical uncertainties (or numerical errors) can appear in many different forms, e.g., round-off error, statistical sampling error, and discretization error. As pointed out by Oberkampf and Roy, discretization error is usually the largest however the most difficult type of error to estimate reliably. In thermal-hydraulics analysis, especially two-phase flow simulations commonly encountered in reactor safety analysis, the lack of consideration on discretization error is mainly due to the difficulty in estimating them. Accurate estimations on discretization error require continuous mesh refinement and/or implementation of high-order numerical schemes in system analysis code, both of which are unfortunately difficult to achieve for existing codes. At first, it should be emphasized that mesh refinement (or mesh sensitivity study) is a well-understood concept in the thermal-hydraulics field. However, it is not commonly practiced for many reasons, e.g., lack of understanding on numerical errors by code users, consideration on computational cost, deteriorated numerical stability performance with refined meshes, and etc. Secondly, high-order (e.g., second-order) numerical schemes are simply unavailable in almost any existing system analysis code. Implementation of high-order numerical schemes in these codes is difficult, if not impossible, given the complexity of these codes. On the other hand, people tend to argue that numerical uncertainties (or discretization error as we have emphasized) are not as important as the commonly large uncertainties in two-phase flow models, e.g., closure correlations. As a result, nodalization is sometimes played unintentionally, or maybe intentionally, to match experimental data, which is referred as 'user effects' or 'compensating errors' in thermal-hydraulics community. Such a practice is highly criticized by Levy. In this work, we will at first build a computer code that incorporates both first-order and second-order numerical methods to solve the two-phase flow problems. The first-order method resembles the one used in many existing system analysis codes; and the second-order method works as the reference to estimate numerical errors. Numerical verifications on spatial discretization schemes will be presented in the form of mesh convergence study. It will also be demonstrated that, in practical scenarios, discretization errors can be as large as, or even larger than, model uncertainties via case studies.

42 ENGINEERING↗
DOE OSTI2023

Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures

Understanding solute segregation thermodynamics is the first step in investigating grain boundary (GB) properties, such as strong yttrium (Y) effects on grain growth and texture evolution in micro-scale polycrystalline magnesium (Mg) alloys. To estimate the average GB segregation behavior in low-solute-concentration Mg alloys (e.g., 2 at.% Y), a state-of-the-art spectral approach is applied based on a per-site segregation energy spectrum for Y solute atoms at zero K obtained from molecular statistics (MS) simulations of ~10 4 GB sites in Mg symmetric tilt GBs (STGBs). Although selected MS simulation results are consistent with verification by density functional theory (DFT) calculations, estimates of average segregation tendency based on the zero-K energy spectrum deviate from experimental observations. To resolve this problem, thermodynamic integration (TI) methods based on molecular dynamics (MD) simulations are used to determine the per-site segregation free energies of Y at representative GB sites, which show contributions beyond harmonic approximations can be important for certain GB sites at high temperatures. A surrogate model of per-site segregation free energy is constructed from a small set of TI data points using stacking cross-validation regressors and physics-informed descriptors. This model is applied to predict the Y segregation free energy spectra for thousands of GB sites in Mg STGBs with uncertainty quantification. Finally, the average segregation tendency predicted by the spectral approach based on the free energy spectra agrees well (within the uncertainty range) with experimental observations for micro-scale polycrystalline Mg alloys at typical thermomechanical processing temperatures (500 ~ 800 K), where thermodynamic equilibrium states are likely to be achieved due to fast diffusion.

Atomistic simulations↗
DOE OSTI2026

Development of physics-consistent conditional diffusion model to overcome data scarcity in critical heat flux

Deep generative modeling provides a powerful pathway to overcome data scarcity in energy-related applications where experimental data are often limited. By learning the underlying probability distribution of the training dataset, deep generative models, such as the diffusion model, can generate high-fidelity synthetic samples that statistically resemble the training data. Such synthetic data generation can significantly enrich the size and diversity of the available training data, and more importantly, improve the robustness of downstream machine learning models in predictive tasks. The objective of this paper is to investigate the effectiveness of diffusion models for overcoming data scarcity in nuclear energy applications. By leveraging a public dataset on critical heat flux which covers a wide range of commercial nuclear reactor operational conditions, we developed a diffusion model that can generate an arbitrary amount of synthetic samples. Since a vanilla diffusion model can only generate samples randomly, we also developed a conditional diffusion model capable of generating targeted critical heat flux data under user-specified thermal-hydraulic conditions. The performance of the diffusion model was evaluated based on its ability to capture empirical feature distributions and pair-wise correlations, as well as to maintain physical consistency. The results showed that both the diffusion model and conditional diffusion model can successfully generate realistic and physics-consistent critical heat flux data. Furthermore, uncertainty quantification results demonstrate that the conditional diffusion model is highly effective in augmenting critical heat flux data while maintaining acceptable levels of uncertainty.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

ATF material model development and validation for priority fuel concepts

Development, implementation, and validation of material and behavior models for accident tolerant fuel (ATF) concepts in the Bison fuel performance code began in 2014 in response to the events that occurred at the Fukushima Daichii nuclear power plant in March 2011. Early on the focus was on U 3 Si 2 fuel and FeCrAl cladding as part of a high impact problem through the Nuclear Energy and Advanced Modeling Simulation (NEAMS) program. Then, developments for Cr 2 O 3 -doped UO 2 fuel, and SiC-SiC and Cr-coated zirconium-based claddings began based upon industry interests. In late fiscal year 2018 the Consortium for Advanced Simulation of Light Water Reactors (CASL) took over further ATF work in Bison in support of the Nuclear Regulatory Commission (NRC) engagement. Discussions with the NRC identified their list of priority fuel and cladding concepts, which included Cr 2 O 3 -doped UO 2 and U 3 Si 2 fuels, and Cr-coated zirconium-based and FeCrAl claddings. In particular, the NRC suggested that reports similar in form to NUREG/CR-7024 [1] that was developed for traditional LWR materials UO 2 and zirconium-based claddings (i.e., Zircaloy-4, M5®, ZIRLO) be created for the priority ATF concepts. The approach to ATF capability development in Bison since the beginning has been two-fold: (1) empirical correlations and (2) multiscale model development. Both approaches have uncertainty inherent to them. Uncertainty in empirical correlations is bounded by the experimental data upon which with the correlation was developed. Models developed through a multiscale approach have uncertainty associated with the lower length scale calculations and input parameters that must be propagated to the engineering scale model in Bison. In this report, the recommended models, their range of applicability (e.g., temperature, burnup), and associated uncertainty for the NRC priority fuel concepts Cr 2 O 3 -doped UO 2 and U 3 Si 2 are presented in a manner similar to the aforementioned NUREG. In addition, the Cr 2 O 3 -doped UO 2 models are validated to the Halden Reactor tess IFA-677.1 rods 1 and 5 and IFA-716.1 rod 1. For U 3 Si 2 the models are validated to the recent post-irradiation examination (PIE) data ATF-13 and ATF-15 rods that were irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory. Finally, an uncertainty quantification (UQ) and sensitivity analysis (SA) is completed on a single rod for each fuel concept that takes into account the defined uncertainty in select models. The results of the UQ and SA analyses indicate that given the large uncertainty in some of the input ATF models that the uncertainty on the Bison predictions of fuel performance metrics of interest bound the available experimental data. Correlation coefficients are also reported that identified the uncertain inputs with the strongest correlation (positive or negative) with the outputs of interest. Fuel performance metrics investigated include fuel elongation, rod internal pressure, fuel centerline temperature, and fission gas release.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Machine-Learning Assisted Identification of Battery Life Models

Predictive battery life models are commonly utilized to extrapolate degradation trends observed during accelerated aging tests for simulation of degradation in real-world applications. Thus, fitting accelerated aging data as accurately as possible and with low uncertainty is crucial for making believable projections of battery lifetime, but it is challenging to identify algebraic expressions that accurately fit multivariate degradation trends. A review of models published in literature reveal some common expressions for fitting calendar aging data, which is only dependent on temperature and state-of-charge, but no consistency across many models for fitting cycle aging data, indicating the need for a statistically rigorous data driven approach for developing empirical models. This talk will describe a machine-learning assisted method for identification of predictive battery life models utilizing bilevel optimization and symbolic regression. Bilevel optimization with cross-validation is used to statistically determine cell- and stress-dependent model parameters, while symbolic regression identifies both linear and multiplicative candidate expressions to predict stress-dependent degradation rates by selecting low-order subsets of features from a generated feature library. Because model expressions are identified empirically, it is crucial to ensure resulting models behave according to physical expectations, so the stability of models for interpolation or extrapolation is interrogated qualitatively through simulation and quantitatively through cross-validation and uncertainty quantification via bootstrap resampling. This model identification approach substantially improves upon models identified purely using expert judgement in terms of both accuracy and uncertainty. Model simulation and validation is then conducted by deriving a state-equation form of the predictive model, enabling simulation of battery aging under dynamic stresses. This enables validation of the predictive battery model on lab-based tests with varying conditions or on drive-cycle or application-cycle testing protocols. Parameter uncertainty can be carried forward into model simulation, giving lifetime estimates and confidence windows for cell- or system-level lifetime. The financial impact of battery model uncertainty can be estimated by incorporating uncertainty into a technoeconomic model.

battery↗
DOE OSTI2016

Uncertainty evaluation for the realistic safety analysis methodology of RIA by utilizing experimental results

An audit calculation methodology for the safety analysis of reactivity-initiated accident (RIA) in a PWR based on the realistic approach is under developing in Korean Institute of Nuclear Safety. In this paper important uncertainty parameters to the rod performance were described, and the validity of those parameters was assessed by utilizing the CABRI and NSRR experimental results. Sensitivity study has been carried out to identify the parameters by changing fuel burnup, injected energy and full-width half maximum (FWHM) of given RIA power pulses. FRAPCON-3.5 and FRAPTRAN-1.5 fuel performance code were utilized. Non-parametric order statistics was used for the uncertainty quantification, and 124 inputs on each experimental case were produced by simple random sampling technique. Analysis results showed that the assessed fuel performance uncertainties such as the fuel enthalpy, fission gas release and clad plastic hoop strain could not bound some experimental results. This means that the currently considered uncertainty range, particularly for the peak power, is not enough to cover the fuel performance uncertainty within a sufficient probability and confidence level. (author)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Aggregation bias and its drivers in large‐scale flood loss estimation: A Massachusetts case study

Abstract Large‐scale estimations of flood losses are often based on spatially aggregated inputs. This makes risk assessments vulnerable to aggregation bias, a well‐studied, sometimes substantial outcome in analyses that model fine‐grained spatial phenomena at coarse spatial units. To evaluate this potential in the context of large‐scale flood risk assessments, we use data from a high‐resolution flood hazard model and structure inventory for over 1.3 million properties in Massachusetts and examine how prominent data aggregation approaches affect the magnitude and spatial distribution of flood loss estimates. All considered aggregation approaches rely on aggregate structure inventories but differ in whether flood hazard is also aggregated. We find that aggregating only structure inventories slightly underestimates overall losses (−10% bias), and when flood hazard data is spatially aggregated to even relatively small spatial units (census block), statewide aggregation bias can reach +366%. All aggregation‐based procedures fail to capture the spatial covariation of inputs distributions in the upper tails that disproportionately generate total expected losses. Our findings are robust to several key assumptions, add important context to published risk assessments and highlight opportunities to improve flood loss estimation uncertainty quantification.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

High Temperature Sodium Submersible Flowmeter Design and Analysis

This work details the design and analysis of a permanent magnet flowmeter designed to be submerged in a pool type sodium fast reactor environment. Recently developed Samarium Cobalt rare earth magnets were utilized that have demonstrated resilience to temperature and neutron flux up to 550 °C and 10 18 n/cm 2 , respectively. This paper will discuss the theory, design, calibration and uncertainty quantification of the flowmeter. The flowmeter was calibrated over a flowrate range of 11.4 - 90.9 LPM at temperatures of 220 and 400 °C, yielding an uncertainty in calibration of 2-3.6%. Here, a finite element model was developed and validated experimentally, yielding <; 3.2% error.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

pnnl/SNAP

In this work, we detail two uncertainty quantification (UQ) methods that provide complementary information. Readout ensembling, by finetuning only the readout layers of an ensemble of foundation models, provides information about model uncertainty. Amending the final readout layer to predict upper and lower quantiles replaces point predictions with distributional predictions, which provide information about uncertainty within the underlying training data. We demonstrate our approach with the MACE-MP-0 model, applying UQ to both the foundation model and a series of finetuned models. The uncertainties produced by the ensemble and quantile methods are demonstrated to be distinct measures by which the quality of the NNP output can be judged.

Pope, Jenna (Bilbrey) [Pacific Northwest National ↗
DOE OSTI2025

Model Calibration with Markov Chain Monte Carlo Tutorial

The purpose of this tutorial is to demonstrate how to use Markov chain Monte Carlo (MCMC) to calibrate a model. By calibration, we mean the selection of model parameters (and, when relevant, structures). A common goal in model development and diagnostics is calibration, or the identification of model structures and parameters which are consistent with data. While models can be calibrated through hand-tuning parameters or minimizing simple error metrics such as root-mean-square-error (RMSE), these approaches can underrepresent the probabilistic nature of the data-generating process, as well as the potential for multiple model configurations to be consistent with the data. Probabilistic uncertainty quantification, which is the topic of this notebook, can address these concerns. This tutorial is presented as an appendix to the e-book: Addressing Uncertainty in MultiSector Dynamics Research.

Markov chain Monte Carlo↗
DOE OSTI2019

Variable Grid Method

NETL’s Variable Grid Method (VGM) is a novel approach that leverages GIS capabilities to simultaneously visualize and quantify spatial data trends and underlying data uncertainty. The flexible VGM approach utilizes a range of spatial datasets and uncertainty quantifications, which can be calculated using data related to sample density, sample variance, interpolation error, multiple simulations, etc., to create an integrated visualization of data and uncertainty. The intuitive manner of the VGM helps communicate the relationship between uncertainty and spatial data to effectively guide research, support advanced computation analyses, and helps inform research, management and policy decisions. The VGM approach is being developed into a standalone tool designed to integrate into a variety of research workflows, providing users the capabilities to utilize the VGM for their datasets, analysis, and models in support of their decision making needs. The VGM approach was developed as part of NETL’s Offshore portfolio. It was further matured and utilized in projects associated with both NETL’s Unconventional Resources and Carbon Storage portfolios, and is now being further developed by Varigrid, LLC.

Carbon Storage↗
DOE OSTI2025

Multi-fidelity equations of state and transport coefficient datasets for pulsed-power applications

Reliably simulating experiments relevant to the National Nuclear Security Administration (NNSA) requires a detailed description of material properties across a wide range of conditions. Such properties include the equations of state, charged-particle transport coefficients, and optical properties like the opacity. Together, these properties make up the material models used in radiation-magnetohydrodynamic simulations of nuclear fusion experiments. Many of these models do not incorporate uncertainties in the data used to produce them. It is unknown whether these uncertainties significantly impact the interpretation of simulation results and diagnostics. The purpose of this work is to quantify how such uncertainties impact simulations of pulsed-power experiments. We accomplished this task by first assessing discrepancies between approaches used to generate the data. This included bringing together members of the high-energy-density community spanning the three NNSA laboratories and multiple universities. Then, using these data, we developed a general framework that systematically incorporates physical uncertainties within the material models suitable for uncertainty quantification analyses. The framework utilizes machine learning, Bayesian inference, and incorporates multi-fidelity datasets. We demonstrated the framework by quantifying the impact that material model uncertainties have on simulations of pulsed-power experiments underway on Z at Sandia National Laboratories. As a result of this work, we discovered that modest uncertainties in material models (roughly 20%) correspond to significant uncertainties in the outputs from simulations. Our framework has enabled rapid construction of material models through an automated procedure and allows for the generation of material models of interest to the NNSA.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Conformal Hierarchical Simulation-Based Inference with Local Validity

Trustworthy and interpretable uncertainty quantification is a long-standing challenge in artificial intelligence. Simulation-based inference (SBI) comprises a broad swath of approaches for estimating latent parameters with uncertainties. Although flexible neural density estimators in SBI can be remark- ably expressive capturing highly structured, high-dimensional posteriors their credible regions can be badly mis-calibrated and are often only accompanied by heuristic coverage checks. We present the first SBI framework that delivers finite-sample local valid coverage guarantees that hold in the neighborhood of each observation. Our framework can couple any off-the-shelf hierarchical SBI engine with a confor- mal Bayesian post-processing step that operates on the posterior predictive density. A kernel-weighted conformity score adapts the conformal quantile to the local geometry of the data, yielding prediction sets that are simultaneously (i) marginally calibrated, (ii) locally valid, and (iii) hierarchical, handling global and observation-specific parameters in a single pass. Through experiments on synthetic data and benchmarks from neuroscience and physics, we show that our approach attains 1 − α coverage, where prior SBI methods under- or over-cover. Our approach also maintains a competitive, credible set size with minimal computational overhead. Finally, our approach can be used to make predictions on real data and give valid credible regions modulo weight-initialization-based model mis-specification.

Trivedi, Shubhendu [Fermilab]↗
DOE OSTI2024

Accurate field-level weak lensing inference for precision cosmology

We present miko, a catalog-to-cosmology pipeline for general flat-sky field-level inference, which provides access to cosmological information beyond the two-point statistics. In the context of weak lensing, we identify several new field-level analysis systematics (such as aliasing, Fourier mode-coupling, and density-induced shape noise), quantify their impact on cosmological constraints, and correct the biases to a percent level. Next, we find that model misspecification can lead to both absolute bias and incorrect uncertainty quantification for the inferred cosmological parameters in realistic simulations. The Gaussian map prior infers unbiased cosmological parameters, regardless of the true data distribution, but it yields overconfident uncertainties. The log-normal map prior quantifies the uncertainties accurately, although it requires careful calibration of the shift parameters for unbiased cosmological parameters. Here, we demonstrate systematics control down to the 2% level for both models, making them suitable for ongoing weak lensing surveys.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

fvGP v2.2.0

fvGP is a flexible Gaussian process API that enables gpCAM, a software recently submitted, to do uncertainty quantification and steer data acquisition autonomously. In short, given a bunch of data, fvGP can find the most likely model creating the data and the model's uncertainty.

Noack, Marcus↗
DOE OSTI2025

Identifying high-impact and high-uncertainty parameters in MiniFuel model predictions

The MiniFuel irradiation platform at Oak Ridge National Laboratory's High Flux Isotope Reactor (HFIR) is a flexible, high-throughput separate effects test capability. Finite element thermal models are relied upon to design MiniFuel experiments and to achieve experimental objectives. Recent reports show good agreement in the model prediction of target fuel temperatures, but as the capability of the experiments is extended to higher temperatures, the uncertainty in the model predictions must be quantified. To that end, high-impact, high-uncertainty parameters that contribute the most uncertainty to the model are identified. The uncertainty quantification was accomplished through a series of screening and sensitivity analyses. The first analysis utilizes the method of Morris to perform a computationally efficient preliminary screening that considers uncertainty in a large number of the model inputs. The most important parameters identified in the Morris screening study were then considered in a Sobol sensitivity analysis that more robustly ranks and quantifies the uncertainty associated with each parameter. From these analyses, it was determined that thermal contact conductance between components is the parameter that contributes the highest uncertainty. The estimated uncertainty of the MiniFuel model fuel temperature predictions is ±80 °C in the removable beryllium and ±40 °C in the vertical experiment facilities. In conclusion, the framework established by the series of sensitivity analyses presented herein could easily be adapted to fit the needs of accelerated fuel qualification processes.

Fuel, Irradiation↗
DOE OSTI2025

Implementation of Perturbation Theory and Sensitivity Capabilities in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor Multiphysics analysis application, jointly developed by Argonne and Idaho National Laboratories under the DOE-NE NEAMS program. This fiscal year, capabilities for reactivity and sensitivity evaluation using perturbation methods were implemented and verified. The First Order Perturbation Method (FOPT) was employed to compute reactivity worth resulting from small perturbations in input parameters, while the Generalized Perturbation Theory (GPT) was used to evaluate sensitivities of a range of response types, including reaction rate ratio, k-eigenvalue, neutron generation time, and effective delayed neutron fraction. These perturbation methods enable users to quantify how response quantities change due to a perturbation in a input parameter without explicitly performing an additional transport simulation for each perturbed state. In particular, the GPT formulation accounts for indirect effects arising from flux changes by solving generalized inhomogeneous equations, for which a Neumann series-based iterative solution method was developed and implemented in Griffin. The implemented reactivity and sensitivity evaluation capabilities were verified using two test problems: an infinite homogeneous system and a two-dimensional hexagonal core. The results showed excellent agreement with reference solutions obtained by a direct method based on finite difference approximation as well as GPT-based results from the PERSENT code, confirming the accuracy of both reactivity and sensitivity evaluations. Additionally, preliminary uncertainty quantification (UQ) results were obtained by combining the sensitivity values computed using GPT and external covariance data, demonstrating that the implemented sensitivity results can be reliably used for uncertainty calculations. To further demonstrate the generality and practical strength of the implementation, the sensitivity evaluation capability was successfully applied to the Empire microreactor with a geometrically complex design that poses significant modeling challenges. The results confirm that Griffin enables sensitivity evaluations even for irregular and highly heterogeneous reactor configurations, thereby establishing a foundation for UQ applications in advanced reactor designs and analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

A Framework for Quantifying Measurement Uncertainties and Uncertainty Propagation in HCCI/LTGC Engine Experiments

In this study, a framework for estimating experimental measurement uncertainties for a Homogenous Charge Compression Ignition (HCCI)/Low-Temperature Gasoline Combustion (LTGC) engine testing facility is presented. Detailed uncertainty quantification is first carried out for the measurement of the in-cylinder pressure, whose variations during the cycle provide most of the information for performance evaluation. Standard uncertainties of other measured quantities, such as the engine geometry and speed, the air and fuel flow rate and the intake/exhaust dry molar fractions are also estimated. Propagating those uncertainties using a Monte Carlo simulation and Bayesian inference methods then allows for estimation of uncertainties of the mass-average temperature and composition at IVC and throughout the cycle; and also of the engine performances such as gross Integrated Mean Effective Pressure, Heat Release and Ringing Intensity. Throughout the analysis, nominal values for uncertainty inputs were taken from a well-characterized engine test facility. However, the analysis did not take into account the calibration practice of experiments run in that facility and the resulting uncertainty values are therefore not indicative of the expected accuracy of those experimental results. A future study will employ the methodology developed here to explore the effects of different calibration methods on the different uncertainty values in order to evaluate best practices for accurate engine measurements.

02 PETROLEUM↗