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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-Performance Iridium–Molybdenum Oxide Electrocatalysts for Water Oxidation in Acid: Bayesian Optimization Discovery and Experimental Testing

Ir oxides are costly and scarce catalysts for oxygen evolution reaction (OER) in acid. There has been extensive interest in developing alternatives that are either Ir-free or require smaller amounts of Ir to drive the reactions at acceptable rates. One design strategy is to identify Ir-based mixed oxides that achieve similar performance while requiring smaller amounts of Ir. The obstacle to this strategy has been a very large phase space of the Ir-based mixed metal oxides, in terms of the metals combined with Ir and the different crystallographic structures of the mixed oxides, which prevents a thorough exploration of possible materials. In this work, we developed a workflow that uses machine-learning-aided Bayesian optimization in combination with density functional theory to make the exploration of this phase space plausible. This screening identified Mo as a promising dopant for forming acid-tolerant Ir-based oxides for the OER. We synthesized and characterized the Ir–Mo mixed oxides in the form of thin-film electrocatalysts with a known surface area. We show that these mixed oxides exhibited overpotentials ~30 mV lower than a pure Ir control while maintaining 24% lower Ir dissolution rates than the Ir control. Furthermore, these findings suggest that Mo is a promising dopant and highlight the promise of machine learning to guide the experimental exploration and optimization of catalytic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules

Bayesian optimization has shown promise for the design optimization of inertial confinement fusion targets. Specifically, in Vazirani et al. [Phys. Plasmas 28 , 122709 (2021)], optimal designs for double shell capsules with graded inner shells were identified using one-dimensional xRAGE simulation yield calculations. While the machine learning models were able to accurately learn and predict one-dimensional simulation target performance, using simulations with higher fidelity would improve design optimization and better match with the expected experimental performance. However, higher fidelity physics modeling, i.e., two-dimensional xRAGE simulations, requires significantly larger computational time/cost, usually at least an order of magnitude, in comparison with one-dimensional simulations. This study presents a multi-fidelity Bayesian optimization, in which the machine learning model leverages low-fidelity (one-dimensional xRAGE) and high-fidelity (two-dimensional xRAGE) simulations to more accurately predict “pre-shot” target performance with respect to the expected experimental performance. By building a multi-fidelity Bayesian optimization framework coupled with xRAGE, the low-fidelity and high-fidelity simulations are able to inform one another, such that we have: (1) improved physics modeling in comparison with using low-fidelity simulations alone, (2) reduced computational time/cost in comparison with using high-fidelity simulations alone, and (3) more confidence in the expected performance of optimized targets during real-world experiments. In the future, we plan to use this robust multi-fidelity Bayesian optimization methodology to expedite the design of graded inner shells further and eventually full capsules as a part of the current double shell campaign at the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Sensitivity Analysis of Genome-Scale Metabolic Flux Prediction

TRIMER, Transcription Regulation Integrated with MEtabolic Regulation, is a genome-scale modeling pipeline targeting at metabolic engineering applications. Using TRIMER, regulated metabolic reactions can be effectively predicted by integrative modeling of metabolic reactions with a Transcription Factor (TF)-gene regulatory network (TRN), which is modeled via a Bayesian network (BN). In this paper, we focus on sensitivity analysis of metabolic flux prediction for uncertainty quantification of BN structures for TRN modeling in TRIMER. We propose a computational strategy to construct the uncertainty class of TRN models based on the inferred regulatory order uncertainty given transcriptomic expression data. With that, we analyze the prediction sensitivity of the TRIMER pipeline for the metabolite yields of interest. The obtained sensitivity analyses can guide Optimal Experimental Design (OED) to help acquire new data that can enhance TRN modeling and achieve specific metabolic engineering objectives, including metabolite yield alterations. Here we have performed small- and large-scale simulated experiments, demonstrating the effectiveness of our developed sensitivity analysis strategy for BN structure learning to quantify the edge importance in terms of metabolic flux prediction uncertainty reduction and its potential to effectively guide OED.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

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

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

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Variation-Resilient FeFET-Based In-Memory Computing Leveraging Probabilistic Deep Learning

Reliability issues stemming from device level nonidealities of nonvolatile emerging technologies like ferroelectric field-effect transistors (FeFETs), especially at scaled dimensions, cause substantial degradation in the accuracy of in-memory crossbar-based AI systems. Here, in this work, we present a variation-aware design technique to characterize the device level variations and to mitigate their impact on hardware accuracy employing a Bayesian neural network (BNN) approach. An effective conductance variation model is derived from the experimental measurements of cycle-to-cycle (C2C) and device-to-device (D2D) variations performed on FeFET devices fabricated using 28 nm high-k metal gate technology. The variations were found to be a function of different conductance states within the given programming range, which sharply contrasts earlier efforts where a fixed variation dispersion was considered for all conductance values. Such variation characteristics formulated for three different device sizes at different read voltages were provided as prior variation information to the BNN to yield a more exact and reliable inference. Near-ideal accuracy for shallow networks (MLP5 and LeNet models) on the MNIST dataset and limited accuracy decline by ~3.8%–16.1% for deeper AlexNet models on CIFAR10 dataset under a wide range of variations corresponding to different device sizes and read voltages, demonstrates the efficacy of our proposed device-algorithm co-design technique.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Bayesian Parameter Estimation for Heavy-Duty Vehicles

Accurate vehicle parameters are valuable for design, modeling, and reporting. Estimating vehicle parameters can be a very time-consuming process requiring tightly-controlled experimentation. This work describes a method to estimate vehicle parameters such as mass, coefficient of drag/frontal area, and rolling resistance using data logged during standard vehicle operation. The method uses Monte Carlo to generate parameter sets which is fed to a variant of the road load equation. Modeled road load is then compared to measured load to evaluate the probability of the parameter set. Acceptance of a proposed parameter set is determined using the probability ratio to the current state, so that the chain history will give a distribution of parameter sets. Compared to a single value, a distribution of possible values provides information on the quality of estimates and the range of possible parameter values. The method is demonstrated by estimating dynamometer parameters. Results confirm the method's ability to estimate reasonable parameter sets, and indicates an opportunity to increase the certainty of estimates through careful selection or generation of the test drive cycle.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2019

Control of Superconducting Quantum Circuits (17-ERD-006)

The overall goal of this project was to develop and experimentally validate algorithmic, FPGA-based control of a transmon. Though we were not able to conduct the final control experiments, we did develop a significant new capability to design advanced algorithms for specific physics tasks and then efficiently implement them on an FPGA. These algorithms are calculated with sub-microsecond latencies, in particular weak measurement phase estimation in 112 ns and Bayesian estimation of qubit state probabilities every 160 ns. Experimental measurements with a qubit system validate real-time weak measurements on the FPGA and demonstrate the validity of the Bayesian estimation of quantum trajectories.

42 ENGINEERING↗
DOE OSTI2024

ROSE: A reduced-order scattering emulator for optical models

A new generation of phenomenological optical potentials requires robust calibration and uncertainty quantification, motivating the use of Bayesian statistical methods. These Bayesian methods usually require calculating observables for thousands or even millions of parameter sets, making fast and accurate emulators highly desirable or even essential. Emulating scattering across different energies or with interactions such as optical potentials is challenging because of the nonaffine parameter dependence, meaning the parameters do not all factorize from individual operators. Here we introduce and demonstrate the reduced-order scattering emulator ( ROSE ) framework, a reduced basis emulator that can handle nonaffine problems. ROSE is fully extensible and works within the publicly available band framework software suite for calibration, model mixing, and experimental design. As a demonstration problem, we use ROSE to calibrate a realistic nucleon-target scattering model through the calculation of elastic cross sections. This problem shows the practical value of the ROSE framework for Bayesian uncertainty quantification with controlled trade-offs between emulator speed and accuracy as compared to high-fidelity solvers. Finally, planned extensions of ROSE are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Neural message-passing for objective-based uncertainty quantification and optimal experimental design

Various real-world scientific applications involve the mathematical modeling of complex uncertain systems with numerous unknown parameters. Accurate parameter estimation is often practically infeasible in such systems, as the available training data may be insufficient and the cost of acquiring additional data may be high. In such cases, based on a Bayesian paradigm, we can design robust operators retaining the best overall performance across all possible models and design optimal experiments that can effectively reduce uncertainty to enhance the performance of such operators maximally. While objective-based uncertainty quantification (objective-UQ) based on MOCU (mean objective cost of uncertainty) provides an effective means for quantifying uncertainty in complex systems, the high computational cost of estimating MOCU has been a challenge in applying it to real-world scientific/engineering problems. In this work, we propose a novel scheme to reduce the computational cost for objective-UQ via MOCU based on a data-driven approach. We adopt a neural message-passing model for surrogate modeling, incorporating a novel axiomatic constraint loss that penalizes an increase in the estimated system uncertainty. As an illustrative example, we consider the optimal experimental design (OED) problem for uncertain Kuramoto models, where the goal is to predict the experiments that can most effectively enhance robust synchronization performance through uncertainty reduction. We show that our proposed approach can accelerate MOCU-based OED by four to five orders of magnitude, without any visible performance loss compared to the state-of-the-art. The proposed approach applies to general OED tasks, beyond the Kuramoto model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

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

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

Chemical structure↗
DOE OSTI2022

Density reconstruction in convergent high-energy-density systems using x-ray radiography and Bayesian inference

X-ray radiography is a technique frequently used to diagnose convergent high-energy-density (HED) systems, such as inertial confinement fusion implosion, and provides unique information that is not available through self-emission measurements. In this work, we investigate the scope and limits of that information using a radiography simulation combined with the Bayesian inference workflow. The accuracy of density reconstruction from simulated radiographs of spherical implosions driven with 27 kJ laser energy is assessed, including the increase or decrease in accuracy due to the addition of Lagrangian marker layers, Poisson noise, and improved prior information. This work is the first to present the full uncertainty distributions inferred from radiography analysis in HED systems and demonstrates the importance of constructing the full posterior probability density, as opposed to a point estimate, due to the modal structure of the likelihood surface introduced by typical experimental noise sources. This general methodology can be used both for robust analysis of radiographic data and for an improved design of radiography experiments by modeling the full experimental system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

High-Temperature Sapphire Pressure Sensors for Harsh Environments

The project aimed to develop and characterize an optical pressure sensor capable of withstanding high temperatures, up to 1000 °C. Survivability in harsh environments was enabled using sapphire for both the substrate and the optical fibers, therefore mitigating thermal expansion mismatch. Such material cannot be machined through conventional microfabrication techniques, and unique additive and subtractive methods had to be studied and implemented. Subtractive methods included laser-machining the sapphire substrate using a picosecond laser machining tool. At first, the parameters of importance were theoretically and experimentally evaluated such that the fluence, the pulse spacing, and the number of passes were found to strongly influence the laser ablation process. A simulation tool was designed to predict the final pattern when inputting a set of parameters and a profile. This model was complemented with laser ablation material physics models and Bayesian uncertainty analysis for one dimensional and three dimensional ablation processes. An additive process called thermocompression bonding was studied in order to seal the diaphragm substrate to the back cavity. At first, bonding strength using this technique was examined using the chevron-notch method that allow to determine the fracture toughness of this bond. This parameter is independent of the geometry used and therefore can be extended to other geometries used in actual sensor bonding. A theoretical and experimental study of internal damage caused by the laser micromachining of the sapphire material was carried out. The research identified enhanced strength and fracture toughness along laser ablated surfaces. This was determined using bend bar specimens and Vicker’s microindentations. Softening of the plasticity behavior (as indicated by nanoindentation experiments) was also investigated using finite deformation plasticity modeling via a contact mechanics finite element simulation. Good correlations between experiments and the model were achieved to determine material parameters that can be used in future MEMS based sensor design and modeling to minimize sensor failure loads. The enhanced strength and fracture toughness was determined to be due to compressive residual stress near laser ablated surfaces. This was confirmed through x-ray spectra taken along different crystal structure planes in combination and Bayesian uncertainty analysis. The Bayesian analysis inferred the entire residual strain tensor (six components) and the residual stress tensor. The results illustrated compressive in-plane stress was the most likely cause of enhanced strength and toughness after laser machining. Due to major equipment failures, a parallel route for fabricating the sensor was taken, using commercially available sapphire removal method (subtractive) and ceramic adhesive bonding (additive). The fully-packaged sensor utilized laser micromachining for the sapphire substrate fabrication and was comprised only of high-temperature-compatible materials. Calibration tests of the sensor in both room-temperature and high-temperature plane-wave tubes showed good linearity and consistent frequency response, in the tested frequency range. The sensor also showed good thermal stability in tests up to 300 °C, proving the fiber-optic lever and its packaging process to be a promising approach for high-temperature measurements. The calibration from 23 °C to 300 °C gave a raw sensitivity of 3.9 × 10 -7 V/Pa and a normalized sensitivity of 9.8 × 10 -8 Pa -1 which were consistent within the temperature range. The sensor had a resonance at 16.3 kHz and a flat band (±3 dB) up to 10.3 kHz. The noise floor of the sensor at 1 kHz was 316 nV/Hz 1/2 , resulting in a MDP of 0.8 Pa. Previously, diaphragm delamination due to CTE mismatch was found at 500 °C, causing packaging failure. Unfortunately high temperature validation in hot jet environment could not be made in time. In the future, it is suggested that the two sapphire substrates be bonded by thermal compression bonding with an intermediate platinum layer instead of using an alumina-based adhesive, and therefore achieve higher temperature capacity up to 1000 °C.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Application of Sequential Design of Experiments (SDoE) to Large Pilot-Scale Solvent-Based CO2 Capture Process at Technology Centre Mongstad (TCM)

The United States Department of Energy’s Carbon Capture Simulation for Industry Impact (CCSI2) program has developed a framework for sequential design of experiments (SDoE) that aims to maximize knowledge gained from budget- and schedule-limited pilot scale testing. SDoE was applied to the planning and execution of campaigns for testing CO2 capture systems at pilot-scale in order to optimally allocate resources available for the testing. In this methodology, a stochastic process model is developed by quantifying the parametric uncertainty in submodels of interest; for a solvent-based CO2 capture system, these may include physical properties and equipment performance submodels (e.g., mass transfer, interfacial area). This uncertainty is propagated through the full process model, over variable operating conditions, for estimating the resulting uncertainty in key model outputs (e.g., percentage of CO2 capture, solvent regeneration energy requirement). In developing a data collection plan, the predicted output uncertainty is incorporated into an algorithm that seeks simultaneously to select process operating conditions for which the predicted uncertainty is relatively high and to ensure that the entire space of operation is well represented. This test plan is then used to guide operation of the pilot plant at varying steady-state conditions, with resulting process data incorporated into the existing model using Bayesian inference to refine parameter distributions. The updated stochastic model, with reduced parametric uncertainty from data collected, is then used to guide additional data collection, thus the sequential nature of the experimental design. The SDoE process was implemented at the pilot test unit (12 MWe in scale) at Norway’s Technology Centre Mongstad (TCM) in a summer 2018 test campaign with aqueous monoethanolamine (MEA). During the test campaign, the varied operating conditions included the flowrates of circulated solvent, flue gas, and reboiler steam and the CO2 concentration in the flue gas. The process data were used to update probability distributions of mass transfer and interfacial area parameters of a stochastic process model developed by the CCSI2 team. Two iterations of the SDoE process were executed, resulting in the uncertainty in model predicted CO2 capture percentage decreasing by an average of 58.0 ± 4.7% over the full input space of interest. This work demonstrates the potential of the SDoE process for model refinement through reduction in process model parametric uncertainty, and ultimately risk in scale-up, in CO2 capture technology performance.

carbon capture↗
DOE OSTI2022

Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing

Perovskite photovoltaics (PV) have achieved rapid development in the past decade in terms of power conversion efficiency of small-area lab-scale devices; however, successful commercialization still requires further development of low-cost, scalable, and high-throughput manufacturing techniques. One of the critical challenges of developing a new fabrication technique is the high-dimensional parameter space for optimization, but machine learning (ML) can readily be used to accelerate perovskite PV scaling. Herein, we present an ML-guided framework of sequential learning for manufacturing process optimization. We apply our methodology to the Rapid Spray Plasma Processing (RSPP) technique for perovskite thin films in ambient conditions. With a limited experimental budget of screening 100 process conditions, we demonstrated an efficiency improvement to 18.5% as the best-in-our-lab device fabricated by RSPP, and we also experimentally found 10 unique process conditions to produce the top-performing devices of more than 17% efficiency, which is 5 times higher rate of success than the control experiments with pseudo-random Latin hypercube sampling. Our model is enabled by three innovations: (a) flexible knowledge transfer between experimental processes by incorporating data from prior experimental data as a probabilistic constraint; (b) incorporation of both subjective human observations and ML insights when selecting next experiments; (c) adaptive strategy of locating the region of interest using Bayesian optimization first, and then conducting local exploration for high-efficiency devices. Furthermore, in virtual benchmarking, our framework achieves faster improvements with limited experimental budgets than traditional design-of-experiments methods (e.g., one-variable-at-a-time sampling). This framework shows the capability of incorporating researchers’ domain knowledge into the ML-guided optimization loop; therefore, it has the potential to facilitate the wider adoption of ML in scaling to perovskite PV manufacturing.

14 SOLAR ENERGY↗
DOE OSTI2017

Event generator tuning using Bayesian optimization

Monte Carlo event generators contain a large number of parameters that must be determined by comparing the output of the generator with experimental data. Generating enough events with a fixed set of parameter values to enable making such a comparison is extremely CPU intensive, which prohibits performing a simple brute-force grid-based tuning of the parameters. Bayesian optimization is a powerful method designed for such black-box tuning applications. In this article, we show that Monte Carlo event generator parameters can be accurately obtained using Bayesian optimization and minimal expert-level physics knowledge. A tune of the PYTHIA 8 event generator using $e^+e^-$ events, where 20 parameters are optimized, can be run on a modern laptop in just two days. Combining the Bayesian optimization approach with expert knowledge should enable producing better tunes in the future, by making it faster and easier to study discrepancies between Monte Carlo and experimental data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Targeted materials discovery using Bayesian algorithm execution

Rapid discovery and synthesis of future materials requires intelligent data acquisition strategies to navigate large design spaces. A popular strategy is Bayesian optimization, which aims to find candidates that maximize material properties; however, materials design often requires finding specific subsets of the design space which meet more complex or specialized goals. We present a framework that captures experimental goals through straightforward user-defined filtering algorithms. These algorithms are automatically translated into one of three intelligent, parameter-free, sequential data collection strategies (SwitchBAX, InfoBAX, and MeanBAX), bypassing the time-consuming and difficult process of task-specific acquisition function design. Our framework is tailored for typical discrete search spaces involving multiple measured physical properties and short time-horizon decision making. We demonstrate this approach on datasets for TiO 2 nanoparticle synthesis and magnetic materials characterization, and show that our methods are significantly more efficient than state-of-the-art approaches. Overall, our framework provides a practical solution for navigating the complexities of materials design, and helps lay groundwork for the accelerated development of advanced materials.

42 ENGINEERING↗
DOE OSTI2022

Automatic parameter selection for electron ptychography via Bayesian optimization

Abstract Electron ptychography provides new opportunities to resolve atomic structures with deep sub-angstrom spatial resolution and to study electron-beam sensitive materials with high dose efficiency. In practice, obtaining accurate ptychography images requires simultaneously optimizing multiple parameters that are often selected based on trial-and-error, resulting in low-throughput experiments and preventing wider adoption. Here, we develop an automatic parameter selection framework to circumvent this problem using Bayesian optimization with Gaussian processes. With minimal prior knowledge, the workflow efficiently produces ptychographic reconstructions that are superior to those processed by experienced experts. The method also facilitates better experimental designs by exploring optimized experimental parameters from simulated data.

42 ENGINEERING↗
DOE OSTI2024

A multifidelity Bayesian optimization method for inertial confinement fusion design

Due to their cost, experiments for inertial confinement fusion (ICF) heavily rely on numerical simulations to guide design. As simulation technology progresses, so too can the fidelity of models used to plan for new experiments. However, these high-fidelity models are by themselves insufficient for optimal experimental design, because their computational cost remains too high to efficiently and effectively explore the numerous parameters required to describe a typical experiment. Therefore, traditionally, ICF design has relied on low-fidelity modeling to initially identify potentially interesting design regions, which are then subsequently explored via selected high-fidelity modeling. In this paper, we demonstrate that this two-step approach can be insufficient: even for simple design problems, a two-step optimization strategy can lead high-fidelity searching toward incorrect regions and consequently waste computational resources on parameter regimes far away from the true optimal solution. We reveal that a primary cause of this behavior in ICF design problems is the presence of low-fidelity optima in different regions of the parameter space far away from high-fidelity optima. To address this issue, we propose an iterative multifidelity Bayesian optimization method based on Gaussian Process Regression that leverages both low- and high-fidelity models simultaneously. We demonstrate, using both two- and eight-dimensional ICF test problems, that our algorithm can effectively utilize both low-fidelity and high-fidelity models to refine the designs. This approach proves to be more efficient than relying solely on high-fidelity modeling for optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗