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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 1,585 records · Page 88

Bayesian discovery of optimal reduced order models from mechanistic and experimental data: A case study of Pd penetration in TRISO fuels using BISON

TRistructural ISOtropic (TRISO) particles rely on a silicon carbide (SiC) layer as the primary structural material and barrier to metallic fission products (FPs) release. Accurate prediction of palladium (Pd) transport and penetration is therefore critical for qualifying TRISO fuels for advanced reactors. The empirical correlation for Pd penetration in BISON is derived from historical particle-fuel data, but cannot explain the large scatter in the experimental data that arises from varying experimental conditions. To aid fuel qualification, we previously developed a mechanistic reduced order model (ROM) using BISON that resolves these dependencies. Here, in this work we build on that mechanistic ROM and perform validation and quantify its uncertainty using Bayesian uncertainty quantification (UQ). calibration against a suite of in-pile and out-of-pile experiments spanning particle compositions, geometries, and operating conditions, and we benchmark it against the empirical correlation. Bayesian UQ identifies influential parameters, calibrates them to data, and yields predictive intervals. Results show that while the empirical correlation can be tuned to fit a single experiment type, it transfers poorly; the mechanistic ROM sustains accuracy with credible uncertainty across disparate conditions. This demonstrates a practical path—via Bayesian UQ applied to mechanistic ROMs—to leverage single-effect experiments for inferring in-reactor behavior and supporting TRISO fuel qualification.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Stochastic basis adaptation and spatial domain decomposition for partial differential equations with random coefficients

We present a novel approach for high-dimensional stochastic partial differential equations that decomposes the computational domain into smaller disjoint subdomains and reduces the random dimension in each subdomain to save computational costs. The proposed approach combines spatial domain decomposition and stochastic basis adaptation in each subdomain. We adapt the stochastic basis in each subdomain such that the local solution has a low-dimensional random space representation. To compute the stochastic solution in each subdomain, we use the Neumann-Neumann algorithm, where we first estimate the interface solution and then evaluate the interior solution in each subdomain using the interface solution as a boundary condition. The interior solutions in each subdomain are computed independently of each other, which reduces the operation count from $\approx O(N^\alpha)$ to $\approx O(M^\alpha),$ where $N$ is the total number of degrees of freedom, $M$ is the number of degrees of freedom in each subdomain, and the exponent $\alpha>1$ depends on the uncertainty quantification method used. In addition, the localized nature of solutions makes the proposed approach highly parallelizable. We illustrate the accuracy and efficiency of the approach for a steady-state diffusion equation with a random space-dependent diffusion coefficient.

uncertainty quantification, basis adaptation↗

Robust and scalable uncertainty estimation with conformal prediction for machine-learned interatomic potentials

Abstract Uncertainty quantification (UQ) is important to machine learning (ML) force fields to assess the level of confidence during prediction, as ML models are not inherently physical and can therefore yield catastrophically incorrect predictions. Established a-posteriori UQ methods, including ensemble methods, the dropout method, the delta method, and various heuristic distance metrics, have limitations such as being computationally challenging for large models due to model re-training. In addition, the uncertainty estimates are often not rigorously calibrated. In this work, we propose combining the distribution-free UQ method, known as conformal prediction (CP), with the distances in the neural network’s latent space to estimate the uncertainty of energies predicted by neural network force fields. We evaluate this method (CP+latent) along with other UQ methods on two essential aspects, calibration, and sharpness, and find this method to be both calibrated and sharp under the assumption of independent and identically-distributed (i.i.d.) data. We show that the method is relatively insensitive to hyperparameters selected, and test the limitations of the method when the i.i.d. assumption is violated. Finally, we demonstrate that this method can be readily applied to trained neural network force fields with traditional and graph neural network architectures to obtain estimates of uncertainty with low computational costs on a training dataset of 1 million images to showcase its scalability and portability. Incorporating the CP method with latent distances offers a calibrated, sharp and efficient strategy to estimate the uncertainty of neural network force fields. In addition, the CP approach can also function as a promising strategy for calibrating uncertainty estimated by other approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗

Quantifying subsurface parameter and transport uncertainty using surrogate modelling and environmental tracers

Here, we combine physics-based groundwater reactive transport modelling with machine-learning techniques to quantify hydrogeological model and solute transport predictive uncertainties. We train an artificial neural network (ANN) on a dataset of groundwater hydraulic heads and 3 H concentrations generated using a high-fidelity groundwater reactive transport model. Using the trained ANN as a surrogate model to reproduce the input–output response of the high-fidelity reactive transport model, we quantify the posterior distributions of hydrogeological parameters and hydraulic forcing conditions using Markov chain Monte Carlo calibration against field observations of groundwater hydraulic heads and 3 H concentrations. We demonstrate the methodology with a model application that predicts Chlorofluorocarbon-12 (CFC-12) solute transport at a contaminated field site in Wyoming, United States. Our results show that including 3 H observations in the calibration dataset reduced the uncertainty in the estimated permeability field and infiltration rates, compared to calibration against hydraulic heads alone. However, predictive uncertainty quantification shows that CFC-12 transport predictions conditioned to the parameter posterior distributions cannot reproduce the field measurements. We found that calibrating the model to hydraulic head and 3 H observations results in groundwater mean ages that are too large to explain the observed CFC-12 concentrations. The coupling of the physics-based reactive transport model with the machine-learning surrogate model allows us to efficiently quantify model parameter and predictive uncertainties, which is typically computationally intractable using reactive transport models alone.

58 GEOSCIENCES↗

Machine-learning-assisted automation of single-crystal neutron diffraction

Neutron scattering is a powerful but expensive technique to study materials and discover new matter. Advanced detector technology has significantly improved the efficiency of neutron experiments, increasing the complexity of neutron data reduction and analysis. Machine learning (ML) brings new directions for neutron diffraction data reduction and experiment operation. Here, this work presents an ML-assisted data reduction and analysis method for precise recognition of Bragg peaks and the corresponding regions of interest; it can then automatically screen and align a measured crystal using the recognized peaks, and subsequently plan and optimize the data collection with user-provided information and uncertainty quantification values of detected peaks. This method shows robust performance in different complex sample environments and enables automated single-crystal neutron diffraction.

47 OTHER INSTRUMENTATION↗

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↗

Uncertainty analyses of CO2 plume expansion subsequent to wellbore CO2 leakage into aquifers

In this study, we apply an uncertainty quantification (UQ) framework to CO2 sequestration problems. In one scenario, we look at the risk of wellbore leakage of CO2 into a shallow unconfined aquifer in an urban area; in another scenario, we study the effects of reservoir heterogeneity on CO2 migration. We combine various sampling approaches (quasi-Monte Carlo, probabilistic collocation, and adaptive sampling) in order to reduce the number of forward calculations while trying to fully explore the input parameter space and quantify the input uncertainty. The CO2 migration is simulated using the PNNL-developed simulator STOMP-CO2e (the water-salt-CO2 module). For computationally demanding simulations with 3D heterogeneity fields, we combined the framework with a scalable version module, eSTOMP, as the forward modeling simulator. We built response curves and response surfaces of model outputs with respect to input parameters, to look at the individual and combined effects, and identify and rank the significance of the input parameters.

Carbon sequestration, uncertainty quantification, ↗

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗

Application of machine learning to estimate fireball characteristics and their uncertainty from infrared spectral data

Experiments or events involving high explosives (HE) can be monitored remotely by infrared (IR) sensors to gather information about the configuration or materials involved in the device. Researchers at the Air Force Institute of Technology (AFIT) developed a phenomenological model for HE fireball spectra in the IR range that allows for parameters to be extracted from Fourier transform infrared (FTIR) data. This model includes parameters tied to physical characteristics of the fireball: temperature, size, soot, and gas concentrations. Previous works have sought to recover these parameters by the fitting of either whole spectra or select wavenumber bands to this phenomenological model. Difficulties arise due to the complex relationships between the parameters to be fit. Uncertainty quantification of the estimated fireball parameters is also problematic since HE experiments do not have any ground truth information on the parameters. It is suggested that artificial neural network (ANN) based approaches may be well suited to this problem, because of their ability to capture complex and highly nonlinear relationships. As such, this work seeks to explore the efficacy of deep artificial neural networks (DNNs) for this problem of parameter recovery from spectra and to also investigate the uncertainty of recovering the fireball parameters from FTIR data. Networks are designed using the hyperparameter optimization tool Hyperopt and trained/tested on artificial data generated using the phenomenological model developed by AFIT. The results of applying the network to the artificial data set are compared to a physics-based band approach that uses a selected number of bands based on their physical properties. Information on the uncertainty of estimating parameters from remotely sensed experimental data is obtained by treating the accuracy of the DNN model on artificial data as an upper bound and by examining the impact of emissivity due to soot on parameter estimation error; the results for artificial data are likely to be optimistic as compared to recovering parameters from experimental data.

42 ENGINEERING↗

Sensitivity and uncertainty of the IFR-1 BISON benchmark

The fuel performance code BISON is being used to evaluate metallic fuel for a new fast-spectrum test reactor called the Versatile Test Reactor, which is being considered for adoption by the US Department of Energy. To quantify the accuracy of BISON predictions, researchers at Oak Ridge National Laboratory have been developing a series of benchmarks based on legacy metallic fuel experiments. As part of this effort, the sensitivity of BISON predictions to variations in model inputs and the uncertainties associated with BISON predictions must be established. This paper summarizes efforts to perform a comprehensive sensitivity analysis (SA) and uncertainty quantification (UQ) on a benchmark based on the IFR-1 experiment.For the SA, at least one input was chosen from every BISON model and physics module used in the benchmark. The inputs were varied individually in a series of BISON simulations. Here, the resulting variations in benchmark predictions were normalized to calculate sensitivities. These sensitivities were then used to inform input selections for the UQ.The UQ was performed using the Monte Carlo UQ method. A literature review was conducted to estimate uncertainty distributions for the selected inputs, and values were sampled randomly from each distribution in a series of BISON simulations. Variations in the benchmark predictions were used to estimate uncertainty distributions and confidence intervals. It was found that nearly 100% of the benchmark predictions matched the corresponding legacy values within the confidence intervals. However, this is at least partially because the confidence intervals associated with benchmark predictions were wide. The uncertainty contributions of assumptions in the benchmark, experimental uncertainties, and BISON models were quantified. Some analysis was performed to identify inputs that contributed to the uncertainties. Finally, recommendations are made for future benchmark and future BISON development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions

We have developed a multi-scale approach (Burke, M. P.; Klippenstein, S. J.; Harding, L. B. Proc. Combust. Inst. 2013, 34, 547–555.) to kinetic model formulation that directly incorporates elementary kinetic theories as a means to provide reliable, physics-based extrapolation to unexplored conditions. Here, we extend and generalize the multi-scale modeling strategy to treat systems of considerable complexity – involving multi-well reactions, potentially missing reactions, non-statistical product branching ratios, and non-Boltzmann (i.e. non-thermal) reactant distributions. The methodology is demonstrated here for a subsystem of low-temperature propane oxidation, as a representative system for low-temperature fuel oxidation. A multi-scale model is assembled and informed by a wide variety of targets that include ab initio calculations of molecular properties, rate constant measurements of isolated reactions, and complex systems measurements. Active model parameters are chosen to accommodate both “parametric” and “structural” uncertainties. Theoretical parameters (e.g. barrier heights) are included as active model parameters to account for parametric uncertainties in the theoretical treatment; experimental parameters (e.g. initial temperatures) are included to account for parametric uncertainties in the physical models of the experiments. RMG software is used to assess potential structural uncertainties due to missing reactions. Additionally, branching ratios among product channels are included as active model parameters to account for structural uncertainties related to difficulties in modeling sequences of multiple chemically activated steps. The approach is demonstrated here for interpreting time-resolved measurements of OH, HO2, n-propyl, i-propyl, propene, oxetane, and methyloxirane from photolysis-initiated low-temperature oxidation of propane at pressures from 4 to 60 Torr and temperatures from 300 to 700 K. In particular, the multi-scale informed model provides a consistent quantitative explanation of both ab initio calculations and time-resolved species measurements. The present results show that interpretations of OH measurements are significantly more complicated than previously thought – in addition to barrier heights for key transition states considered previously, OH profiles also depend on additional theoretical parameters for R + O2 reactions, secondary reactions, QOOH + O2 reactions, and treatment of non-Boltzmann reaction sequences. Extraction of physically rigorous information from those measurements may require more sophisticated treatment of all of those model aspects, as well as additional experimental data under more conditions, to discriminate among possible interpretations and ensure model reliability. Keywords: Optimization, Uncertainty quantification, Chemical mechanism, Low-Temperature Oxidation, Non-Boltzmann

Chemical mechanism↗

Monte-Carlo Analysis of Minimum Thermocouple Depths using Icarus

Icarus is a three-dimensional, unstructured, finite-volume material response solver developed at NASA Ames Research Center and has been verified against other NASA material response tools like FIAT, which have a long history of successfully designing thermal protection system (TPS). Icarus solves a set of conservation equations for mass and energy and uses Darcy’s Law in place of momentum conservation. An ecosystem of material response tools has been built around a general-purposed Icarus library that in addition to the typical material response analysis also supports TPS sizing (1-D and multi-dimensional), uncertainty quantification, and has been successfully integrated into a multi-physics architecture built around US3D. In this paper, a brief overview of Icarus and its capabilities will be presented using an illustrative Monte Carlo analysis of the one-dimensional, in-depth material response of a representative Dragonfly trajectory.

Material Response↗

A fast particle-based approach for calibrating a 3-D model of the Antarctic ice sheet

We consider the scientifically challenging and policy-relevant task of understanding the past and projecting the future dynamics of the Antarctic ice sheet. The Antarctic ice sheet has shown a highly nonlinear threshold response to past climate forcings. Triggering such a threshold response through anthropogenic greenhouse gas emissions would drive drastic and potentially fast sea level rise with important implications for coastal flood risks. Previous studies have combined information from ice sheet models and observations to calibrate model parameters. These studies have broken important new ground but have either adopted simple ice sheet models or have limited the number of parameters to allow for the use of more complex models. These limitations are largely due to the computational challenges posed by calibration as models become more computationally intensive or when the number of parameters increases. Here, we propose a method to alleviate this problem: a fast sequential Monte Carlo method that takes advantage of the massive parallelization afforded by modern high-performance computing systems. We use simulated examples to demonstrate how our sample-based approach provides accurate approximations to the posterior distributions of the calibrated parameters. The drastic reduction in computational times enables us to provide new insights into important scientific questions, for example, the impact of Pliocene era data and prior parameter information on sea level projections. These studies would be computationally prohibitive with other computational approaches for calibration such as Markov chain Monte Carlo or emulation-based methods. We also find considerable differences in the distributions of sea level projections when we account for a larger number of uncertain parameters. For example, based on the same ice sheet model and data set, the 99th percentile of the Antarctic ice sheet contribution to sea level rise in 2300 increases from 6.5 m to 13.1 m when we increase the number of calibrated parameters from three to 11. With previous calibration methods, it would be challenging to go beyond five parameters. Here, this work provides an important next step toward improving the uncertainty quantification of complex, computationally intensive and decision-relevant models.

54 ENVIRONMENTAL SCIENCES↗

Developing and Implementing the Data Mining Algorithms in RAVEN

The RAVEN code is becoming a comprehensive tool to perform probabilistic risk assessment, uncertainty quantification, and verification and validation. The RAVEN code is being developed to support many programs and to provide a set of methodologies and algorithms for advanced analysis. Scientific computer codes can generate enormous amounts of data. To post-process and analyze such data might, in some cases, take longer than the initial software runtime. Data mining algorithms/methods help in recognizing and understanding patterns in the data, and thus discover knowledge in databases. The methodologies used in the dynamic probabilistic risk assessment or in uncertainty and error quantification analysis couple system/physics codes with simulation controller codes, such as RAVEN. RAVEN introduces both deterministic and stochastic elements into the simulation while the system/physics code model the dynamics deterministically. A typical analysis is performed by sampling values of a set of parameter values. A major challenge in using dynamic probabilistic risk assessment or uncertainty and error quantification analysis for a complex system is to analyze the large number of scenarios generated. Data mining techniques are typically used to better organize and understand data, i.e. recognizing patterns in the data. This report focuses on development and implementation of Application Programming Interfaces (APIs) for different data mining algorithms, and the application of these algorithms to different databases.

97 MATHEMATICS AND COMPUTING↗

A framework for strategic discovery of credible neural network surrogate models under uncertainty

The widespread integration of deep neural networks in developing data-driven surrogate models for high-fidelity simulations of complex physical systems highlights the critical necessity for robust uncertainty quantification techniques and credibility assessment methodologies, ensuring the reliable deployment of surrogate models in consequential decision-making. Here, this study presents the Occam Plausibility Algorithm for surrogate models (OPAL-surrogate), providing a systematic framework to uncover predictive neural network-based surrogate models within the large space of potential models, including various neural network classes and choices of architecture and hyperparameters. The framework is grounded in hierarchical Bayesian inferences and employs model validation tests to evaluate the credibility and prediction reliability of the surrogate models under uncertainty. Leveraging these principles, OPAL-surrogate introduces a systematic and efficient strategy for balancing the trade-off between model complexity, accuracy, and prediction uncertainty. The effectiveness of OPAL-surrogate is demonstrated through two modeling problems, including the deformation of porous materials for building insulation and turbulent combustion flow for ablation of solid fuels within hybrid rocket motors.

42 ENGINEERING↗

DiaMonD: An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions

For many problems in computational science and engineering, the so-called forward problem-solution of the underlying mathematical model to yield output quantities of interest, given input parameters--is difficult enough for frontier complex models, which are often characterized by coupled multiphysics and possibly stochastic behavior over a wide range of length and time scales. However, we face the need to move beyond the forward problem, to address what is often the ultimate goal of CS&E: decision-making. This requires us to tackle a spectrum of mathematical problems that subsume, and are thus even more difficult than, the forward problem. First, given experimental data, we wish to estimate unknown parameters characterizing a model of a natural or engineered system by solving an inverse problem. Second, we seek the optimal con figuration of the system (or experiments) by solving an optimal design problem. Third, the optimal operation of the system must be determined by solving an optimal control problem. And fourth, we must quantify uncertainties as they propagate through all of the preceding problems, from data to model inference to prediction and finally to optimal design and control. Optimal mathematical methods and algorithms for such end-to-end, data-to-decisions modeling and simulation of complex problems--requiring integrated solution of forward, inverse, optimization, and UQ problems for large, multiphysics, multiscale models--entails challenges of the highest order, while also presenting great opportunities for applied mathematics research. Unfortunately, research on forward, inverse, optimization, and UQ problems has all-too-often progressed in isolation. This has led to mathematical methods that perform well when considering the forward simulation in isolation, but are prohibitive or suboptimal or unstable when combined with other methods within the framework of inversion, optimization, or UQ. The reverse is also true: general-purpose methods developed within the inversion, optimization, and UQ fields often become prohibitive when applied to complex CS&E problems since they do not exploit their structure. DiaMonD is a multi-institutional DOE MMICC effort that aims to address the challenges of end-to-end, data-to-decisions modeling and simulation for complex CS&E problems in a unifi ed, systematic, and integrated fashion. Institutions involved are Colorado State, Florida State, Los Alamos, MIT, Oak Ridge, Stanford, and UT-Austin. The goals of DiaMonD are (1) to develop advanced mathematical methods and analysis for multimodel, multiphysics, multiscale model problems driven by frontier DOE applications, including those in subsurface energy and environmental flows, materials for energy storage and conversion, and ice sheet dynamics; (2) to create theory and algorithms for integrated inversion, optimization, and uncertainty quantification for these complex problems; and (3) to disseminate the philosophy of an integrated end-to-end, data-to-decisions approach to modeling and simulation of complex problems to the broader applied math and computational science communities through workshops and other outreach.

97 MATHEMATICS AND COMPUTING↗

A multifidelity method for a nonlocal diffusion model

Nonlocal models feature a finite length scale, referred to as the horizon, such that points separated by a distance smaller than the horizon interact with each other. Such models have proven to be useful in a variety of settings. However, due to the reduced sparsity of discretizations, they are also generally computationally more expensive compared to their local differential equation counterparts. In this work, we introduce a multifidelity Monte Carlo method that combines the high-fidelity nonlocal model of interest with surrogate models that use coarser grids and/or smaller horizons and thus have lower fidelities and lower costs. Using the multifidelity method, the overall computational cost of uncertainty quantification is reduced without compromising accuracy. It is shown for a one-dimensional nonlocal diffusion example that speedups of up to two orders of magnitude can be achieved using the multifidelity method to estimate the expectation of an output of interest.

97 MATHEMATICS AND COMPUTING↗