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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Robust Parameter Design on Dual Stochastic Response Models With Constrained Bayesian Optimization

In engineering system design, minimizing the variations of the quality measurements while guaranteeing their overall quality up to certain levels, namely the robust parameter design (RPD), is crucial. Recent works have dealt with the design of a system whose response-control variables relationship is a deterministic function with a complex shape and function evaluation is expensive. In this work, we propose a Bayesian optimization method for the RPD of stochastic functions. Dual stochastic response models are carefully designed for stochastic functions. The heterogeneous variance of the sample mean is addressed by the predictive mean of the log variance surrogate model in a two-step approach. We establish an acquisition function that favors exploration across the feasible and optimality-improvable regions to effectively and efficiently solve the stochastic constrained optimization problem. Further, the performance of our proposed method is demonstrated by the extensive numerical and case studies. Note to Practitioners-Many manufacturing processes involve undesirable variations, which create variations in the final products. For example, many emerging manufacturing processes, such as nanomanufacturing, involve complex physical and chemical dynamics and transformation, creating variations in the manufacturing output. In such processes, it is crucial to design the manufacturing processes or products so that they have minimum variations in their quality. Meanwhile, it is also important to maintain the overall quality of the designed processes or products. Furthermore, acquiring data from many advanced manufacturing processes is often very costly, especially in the designing stage. In this work, we propose a data-driven method that automatically finds the best setting of manufacturing processes or products with the minimum variations of quality and a given constraint on the average quality satisfied. Our proposed method is used before conducting every experiment; It analyzes the historical data from previous experiments and provides a setting to be used in the next experiment. Our proposed method efficiently utilizes the historical data, and thus finds the best robust setting by conducting only a small number of experiments.

42 ENGINEERING↗
DOE OSTI2023

Explainability and human intervention in autonomous scanning probe microscopy

The broad adoption of machine learning (ML)-based autonomous experiments (AEs) in material characterization and synthesis requires strategies development for understanding and intervention in the experimental workflow. Here, we introduce and realize a post-experimental analysis strategy for deep kernel learning-based autonomous scanning probe microscopy. This approach yields real-time and post-experimental indicators for the progression of an active learning process interacting with an experimental system. We further illustrate how this approach can be applied to human-in-the-loop AEs, where human operators make high-level decisions at high latencies setting the policies for AEs, and the ML algorithm performs low-level, fast decisions. The proposed approach is universal and can be extended to other techniques and applications such as combinatorial library analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Sequential Bayesian Experimental Design for Calibration of Expensive Simulation Models

Simulation models of critical systems often have parameters that need to be calibrated using observed data. For expensive simulation models, calibration is done using an emulator of the simulation model built on simulation output at different parameter settings. Using intelligent and adaptive selection of parameters to build the emulator can drastically improve the efficiency of the calibration process. The article proposes a sequential framework with a novel criterion for parameter selection that targets learning the posterior density of the parameters. The emergent behavior from this criterion is that exploration happens by selecting parameters in uncertain posterior regions while simultaneously exploitation happens by selecting parameters in regions of high posterior density. Furthermore, the advantages of the proposed method are illustrated using several simulation experiments and a nuclear physics reaction model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Unraveling the impact of initial choices and in-loop interventions on learning dynamics in autonomous scanning probe microscopy

The current focus in Autonomous Experimentation (AE) is on developing robust workflows to conduct the AE effectively. This entails the need for well-defined approaches to guide the AE process, including strategies for hyperparameter tuning and high-level human interventions within the workflow loop. This paper presents a comprehensive analysis of the influence of initial experimental conditions and in-loop interventions on the learning dynamics of Deep Kernel Learning (DKL) within the realm of AE in scanning probe microscopy. We explore the concept of the “seed effect,” where the initial experiment setup has a substantial impact on the subsequent learning trajectory. Additionally, we introduce an approach of the seed point interventions in AE allowing the operator to influence the exploration process. Using a dataset from Piezoresponse Force Microscopy on PbTiO 3 thin films, we illustrate the impact of the “seed effect” and in-loop seed interventions on the effectiveness of DKL in predicting material properties. The study highlights the importance of initial choices and adaptive interventions in optimizing learning rates and enhancing the efficiency of automated material characterization. This work offers valuable insights into designing more robust and effective AE workflows in microscopy with potential applications across various characterization techniques.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Bayesian inference of fiber orientation and polymer properties in short fiber-reinforced polymer composites

Herein we present a Bayesian methodology to infer the elastic modulus of the constituent polymer and the fiber orientation state in a short-fiber reinforced polymer composite (SFRP). The properties are inversely determined using only a few experimental tests. Developing composite manufacturing digital twins for SFRP composite processes, including injection molding and extrusion deposition additive manufacturing (EDAM) requires extensive experimental material characterization. In particular, characterizing the composite mechanical properties is time consuming and therefore, micromechanics models are used to fully identify the elasticity tensor. Hence, the objective of this paper is to infer the fiber orientation and the effective polymer modulus and therefore, identify the elasticity tensor of the composite with minimal experimental tests. To that end, we develop a hierarchical Bayesian model coupled with a micromechanics model to infer the fiber orientation and the polymer elastic modulus simultaneously which we then use to estimate the composite elasticity tensor. We motivate and demonstrate the methodology for the EDAM process but the development is such that it is applicable to other SFRP composites processed via other methods. Our results demonstrate that the approach provides a reliable framework for the inference, with as few as three tensile tests, while accounting for epistemic and aleatory uncertainty. Posterior predictive checks show that the model is able to recreate the experimental data well. The ability of the Bayesian approach to calibrate the material properties and its associated uncertainties, make it a promising tool for enabling a probabilistic predictive framework for composites manufacturing digital twins.

36 MATERIALS SCIENCE↗
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 OSTI2024

Sensitivity Analysis in the Presence of Intrinsic Stochasticity for Discrete Fracture Network Simulations

Abstract Large‐scale discrete fracture network (DFN) simulators are standard fare for studies involving the sub‐surface transport of particles since direct observation of real world underground fracture networks is generally infeasible. While these simulators have successfully been used in several engineering applications, estimates of output quantities of interest (QoI) — such as breakthrough time of particles reaching the edge of the system — suffer from two distinct types of uncertainty. A run of a DFN simulator requires several parameters to be set that dictate the placement and size of fractures, the density of fractures, and the overall permeability of the system; uncertainty on the proper parameters will lead to uncertainty in the QoI, called epistemic uncertainty. Furthermore, since these input settings to DFN simulators control the stochastic processes which place fractures and govern flow, understanding how this randomness affects the QoI requires several runs of the simulator at distinct random seeds. The uncertainty in the QoI attributed to different realizations (i.e., different seeds) of the same random process (i.e., identical input parameters) leads to a second type of uncertainty, called aleatoric uncertainty. In this paper, we perform a Sensitivity Analysis, which directly attributes the uncertainty observed in the QoI to the epistemic uncertainty from each input parameter and to the aleatoric uncertainty. Beyond the specific takeaways on which input variables influence uncertainty in the QoI the most, a major contribution of this paper is the introduction of a statistically rigorous workflow for characterizing the uncertainty in DFN flow simulations that exhibit heteroskedasticity.

58 GEOSCIENCES↗
DOE OSTI2024

Understanding Process–Structure Relationships during Lamination of Halide Perovskite Interfaces

Fabrication of halide perovskite (HP) solar cells typically involves the sequential deposition of multiple layers to create a device stack, which is limited by the thermal and chemical incompatibility of top contact layers with the underlying HP semiconductor. One emerging strategy to overcome these restrictions on material selection and processing conditions is lamination, where two half-stacks are independently processed and then diffusion bonded to complete the device. Lamination reduces the processing constraints on the top side of the solar cell to allow new device designs, expanded use of deposition methods, and self-encapsulation of devices. While laminated perovskite solar cells with high efficiencies and novel interlayer combinations have been demonstrated, there is a limited understanding of how the lamination process parameters affect the diffusion-bond quality and material properties of the resulting HP layer. In this study, we systematically vary temperature, pressure, and time during lamination and quantify the resulting impacts on bonded area, grain domain size, and photoluminescence. A design of experiments is performed, and statistical analysis of the experimental results is used to quantitatively evaluate the resulting process–structure–property relationships. The lamination temperature is found to be the key parameter controlling these properties. Furthermore, a temperature of 150 °C enables successful bonding over 95% of the substrate area and also results in increases in apparent grain domain size and photoluminescence intensity. Based on these insights, the lamination temperature of functional perovskite solar cell devices is varied, demonstrating the importance of the resulting bond quality on device performance metrics.

14 SOLAR ENERGY↗
DOE OSTI2026

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Autonomous convergence of STM control parameters using Bayesian optimization

Scanning tunneling microscopy (STM) is a widely used tool for atomic imaging of novel materials and their surface energetics. However, the optimization of the imaging conditions is a tedious process due to the extremely sensitive tip–surface interaction, thus limiting the throughput efficiency. In this paper, we deploy a machine learning (ML)-based framework to achieve optimal atomically resolved imaging conditions in real time. The experimental workflow leverages the Bayesian optimization (BO) method to rapidly improve the image quality, defined by the peak intensity in the Fourier space. The outcome of the BO prediction is incorporated into the microscope controls, i.e., the current setpoint and the tip bias, to dynamically improve the STM scan conditions. We present strategies to either selectively explore or exploit across the parameter space. As a result, suitable policies are developed for autonomous convergence of the control parameters. The ML-based framework serves as a general workflow methodology across a wide range of materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Selection of a Pair of Experiments to Optimally Reduce Uncertainty in Targeted Nuclear Data

We propose a novel process to select a pair of differential and integral experiments that best reduce uncertainties in targeted 239 ⁢Pu nuclear data while compressing the current nuclear data pipeline from 20 to 3 years. 239⁢ Pu nuclear data are poorly understood for neutrons in the intermediate energy range due to sparsity and uncertainty in historical experiments. New experiments targeting this range will enable better understanding of these nuclear data, but choosing the ideal experiments to conduct is challenging. Beginning with a prior distribution represented by samples of nuclear data generated from theory, generalized least squares adjustments are made to incorporate data from historical experiments. To quantify potential uncertainty reduction obtainable from a pair of candidate experiments, we compute the D-optimality criterion of the posterior covariance of intermediate energy range nuclear data compared to the equivalent covariance after additional adjustment to the pair of candidate experiments. Repeating the process for each of many candidate pairs facilitates the final selection. Results support 63⁢ Cu total cross section measurements for differential experiments and alumina and alumina/graphite configurations for integral experiments. This analysis enables choosing differential and integral experiments to be executed concurrently while shortening decision times relative to the current nuclear data pipeline.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Reward based optimization of resonance-enhanced piezoresponse spectroscopy

Dynamic spectroscopies in scanning probe microscopy (SPM) are critical for probing material properties, such as force interactions, mechanical properties, polarization switching, electrochemical reactions, and ionic dynamics. However, the practical implementation of these measurements is constrained by the need to balance imaging time and data quality. Signal to noise requirements favor long acquisition times and high frequencies to improve signal fidelity. However, these are limited on the low end by contact resonant frequency and photodiode sensitivity and on the high end by the time needed to acquire high-resolution spectra or the propensity for sample degradation under high field excitation over long times. The interdependence of key parameters such as instrument settings, acquisition times, and sampling rates makes manual tuning labor-intensive and highly dependent on user expertise, often yielding operator-dependent results. These limitations are prominent in techniques like dual amplitude resonance tracking in piezoresponse force microscopy that utilize multiple concurrent feedback loops for topography and resonance frequency tracking. Here, a reward-driven workflow is proposed that automates the tuning process, adapting experimental conditions in real time to optimize data quality. Furthermore, this approach significantly reduces the complexity and time required for manual adjustments and can be extended to other SPM spectroscopic methods, enhancing overall efficiency and reproducibility.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Bayesian Learning of Adatom Interactions from Atomically Resolved Imaging Data

Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. In this work, we develop a workflow based on a machine-learning-based analysis of scanning tunneling microscopy images to reconstruct the atomic and adatom positions, and a Bayesian optimization procedure to minimize statistical distance between the chosen physical models and experimental observations. We optimize the parameters of a 2- and 3-parameter Ising model describing surface ordering and use the derived generative model to make predictions across the parameter space. For concentration dependence, we compare the predicted morphologies at different adatom concentrations with the dissimilar regions on the sample surfaces that serendipitously had different adatom concentrations. The proposed workflow can be used to reconstruct the thermodynamic models and associated uncertainties from the experimental observations of materials microstructures. The code used in the manuscript is available at https://github.com/saimani5/Adatom_interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Deep learning categorization of infrasound array data

Here we develop a deep learning-based infrasonic detection and categorization methodology that uses convolutional neural networks with self-attention layers to identify stationary and non-stationary signals in infrasound array processing results. Using features extracted from the coherence and direction-of-arrival information from beamforming at different infrasound arrays, our model more reliably detects signals compared with raw waveform data. Using three infrasound stations maintained as part of the International Monitoring System, we construct an analyst-reviewed data set for model training and evaluation. We construct models using a 4-category framework, a generalized noise vs non-noise detection scheme, and a signal-of-interest (SOI) categorization framework that merges short duration stationary and non-stationary categories into a single SOI category. We evaluate these models using a combination of k-fold cross-validation, comparison with an existing “state-of-the-art” detector, and a transportability analysis. Although results are mixed in distinguishing stationary and non-stationary short duration signals, f-scores for the noise vs non-noise and SOI analyses are consistently above 0.96, implying that deep learning-based infrasonic categorization is a highly accurate means of identifying signals-of-interest in infrasonic data records.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Stochastic exciton-scattering theory of optical line shapes: Renormalized many-body contributions

Spectral line shapes provide a window into the local environment coupled to a quantum transition in the condensed phase. In this paper, we build upon a stochastic model to account for non-stationary background processes produced by broad-band pulsed laser stimulation, as distinguished from those for stationary phonon bath. In particular, we consider the contribution of pair-fluctuations arising from the full bosonic many-body Hamiltonian within a mean-field approximation, treating the coupling to the system as a stochastic noise term. Herein, using the Itô transformation, we consider two limiting cases for our model, which lead to a connection between the observed spectral fluctuations and the spectral density of the environment. In the first case, we consider a Brownian environment and show that this produces spectral dynamics that relax to form dressed excitonic states and recover an Anderson–Kubo-like form for the spectral correlations. In the second case, we assume that the spectrum is Anderson–Kubo like and invert to determine the corresponding background. Using the Jensen inequality, we obtain an upper limit for the spectral density for the background. The results presented here provide the technical tools for applying the stochastic model to a broad range of problems.

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

Designing an Optimal Sensor Network via Minimizing Information Loss

Optimal experimental design is a classic topic in statistics, with many well-studied problems, applications, and solutions. The design problem we study is the placement of sensors to monitor spatiotemporal processes, explicitly accounting for the temporal dimension in our modeling and optimization. We observe that recent advancements in computational sciences often yield large datasets based on physics-based simulations, which are rarely leveraged in experimental design. We introduce a novel model-based sensor placement criterion, along with a highly-efficient optimization algorithm, which integrates physics-based simulations and Bayesian experimental design principles to identify sensor networks that “minimize information loss” from simulated data. Our technique relies on sparse variational inference and (separable) Gauss-Markov priors, and thus may adapt many techniques from Bayesian experimental design. We validate our method through a case study monitoring air temperature in Phoenix, Arizona, using state-of-the-art physics-based simulations. Our results show our framework to be superior to random or quasi-random sampling, particularly with a limited number of sensors. We conclude by discussing practical considerations and implications of our framework, including more complex modeling tools and real-world deployments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Integrated top-down process and voxel-based microstructure modeling for Ti-6Al-4V in laser wire direct energy deposition process

Laser-wire metal additive manufacturing (AM) is one of the ideal direct energy deposition (DED) processes for creating large-scale parts with a medium level of complexity. However, the DED process involves complex thermal signatures and wide length scales making the fabrication of realistic AM components and part qualification often reliant on experimental trial-and-error optimization. While experimental measurements over the full volume of a part are valuable and necessary, measuring the entire area of a part is significantly laborious and practically infeasible, particularly for large parts in terms of cost and rapid qualification. Therefore, in this work, we developed an effective thermal and microstructure modeling framework based on the Johnson–Mehl-Avrami-Kolmogorov (JMAK) and Koistinen & Marburger (KM) models through a top-down approach that considers plate distortion-affected thermal profiles. A voxel-by-voxel simulation method is used to predict individual phase fractions of Ti-6Al-4 V. The predicted results were validated through detailed metallurgical measurements. A combined voxel-by-voxel approach with a sparse data reconstruction technique produced a near-perfect reconstruction of the original data. This approach anticipates a significant reduction in data points and computation time and resources. Lastly, we conclude with potential extensions of this work to other modeling efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often nondifferentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces. Often these systems are expensive or time consuming to evaluate a single instance, and hence classical approaches based on exhaustive grid or random search are too data intensive. This resulted in strong interest toward active learning methods such as Bayesian optimization (BO) where the adaptive exploration occurs based on human learning (discovery) objective. However, classical BO is based on a predefined optimization target, and policies balancing exploration and exploitation are purely data driven. In practical settings, the domain expert can pose prior knowledge of the system in the form of partially known physics laws and exploration policies often vary during the experiment. Here, we propose an interactive workflow building on multifidelity BO (MFBO), starting with classical (data-driven) MFBO, then expand to a proposed structured (physics-driven) structured MFBO (sMFBO), and finally extend it to allow human-in-the-loop interactive interactive MFBO (iMFBO) workflows for adaptive and domain expert aligned exploration. These approaches are demonstrated over highly nonsmooth multifidelity simulation data generated from an Ising model, considering spin–spin interaction as parameter space, lattice sizes as fidelity spaces, and the objective as maximizing heat capacity. Detailed analysis and comparison show the impact of physics knowledge injection and real-time human decisions for improved exploration with increased alignment to ground truth. Here, the associated notebooks allow to reproduce the reported analyses and apply them to other systems.

97 MATHEMATICS AND COMPUTING↗