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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Bayesian Adaptive Polynomial Chaos Expansions

Polynomial chaos expansions (PCEs) are widely used for uncertainty quantification (UQ) tasks, particularly in the applied mathematics community. However, PCE has received comparatively less attention in the statistics literature, and fully Bayesian formulations remain rare—especially with implementations in R. Motivated by the success of adaptive Bayesian machine learning models such as BART, BASS and BPPR, we develop a new fully Bayesian adaptive PCE method with an efficient and accessible R implementation: khaos. Our approach includes a novel proposal distribution that enables data-driven interaction selection and supports a modified g-prior tailored to PCE structure. Through simulation studies and real-world UQ applications, we demonstrate that the Bayesian adaptive PCE provides competitive performance for surrogate modeling, global sensitivity analysis and ordinal regression tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Bifunctional Electrocatalysts with High-Entropy Alloys: Bridging Hydrogen Evolution and Oxygen Reduction

High-entropy alloys (HEAs) have emerged as a promising class of bifunctional electrocatalysts capable of simultaneously driving the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) with high activity and durability. Their near-equiatomic multicomponent compositions give rise to unique physicochemical characteristics, including lattice distortion, sluggish diffusion, high-entropy stabilization, and pronounced electronic heterogeneity, that collectively generate diverse and synergistic active sites inaccessible in conventional alloys. This review summarizes recent progress in HEA-based bifunctional electrocatalysis, with a focus on the fundamental mechanisms governing HER and ORR activity, stability, and selectivity. We discuss advances in synthesis strategies, ranging from confined growth and step-alloying to scalable continuous-flow methods, that enable precise control over composition, size, and surface structure. Complementary computational and data-driven approaches, including density functional theory, machine-learning-assisted screening, and descriptor development, are highlighted as essential tools for navigating the vast HEA design space and establishing structure−property relationships. Particular attention is paid to adsorption-energy distributions, multisite cooperativity, and environmental effects under realistic electrochemical conditions. Finally, we outline current challenges and future opportunities for integrating mechanistic understanding with AI-guided, closed-loop design frameworks to accelerate the discovery of next-generation HEA bifunctional electrocatalysts for sustainable energy conversion.

Alloys↗
DOE OSTI2021

From Femtoseconds to Gigaseconds: The SolDeg Platform for the Performance Degradation Analysis of Silicon Heterojunction Solar Cells

Heterojunction Si solar cells exhibit notable performance degradation. Here, we modeled this degradation by electronic defects getting generated by thermal activation across energy barriers over time. To analyze the physics of this degradation, we developed the SolDeg platform to simulate the dynamics of electronic defect generation. First, femtosecond molecular dynamics simulations were performed to create a-Si/c-Si stacks, using the machine learning-based Gaussian approximation potential. Second, we created shocked clusters by a cluster blaster method. Third, the shocked clusters were analyzed to identify which of them supported electronic defects. Fourth, the distribution of energy barriers that control the generation of these electronic defects was determined. Fifth, an accelerated Monte Carlo method was developed to simulate the thermally activated time-dependent defect generation across the barriers. Our main conclusions are as follows. (1) The degradation of a-Si/c-Si heterojunction solar cells via defect generation is controlled by a broad distribution of energy barriers. (2) We developed the SolDeg platform to track the microscopic dynamics of defect generation across this wide barrier distribution and determined the time-dependent defect density N(t) from femtoseconds to gigaseconds, over 24 orders of magnitude in time. (3) We have shown that a stretched exponential analytical form can successfully describe the defect generation N(t) over at least 10 orders of magnitude in time. (4) We found that in relative terms, Voc degrades at a rate of 0.2%/year over the first year, slowing with advancing time. (5) We developed the time correspondence curve to calibrate and validate the accelerated testing of solar cells. We found a compellingly simple scaling relationship between accelerated and normal times t normal ∝ t accel T(accel)/T(normal) . (6) We also carried out experimental studies of defect generation in a-Si:H/c-Si stacks. We found a relatively high degradation rate at early times that slowed considerably at longer time scales.

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

Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes

Abstract Properties can be tailored by tuning composition in high-order composition spaces. For spaces with complex phase behavior, modeling the properties as a function of composition and phase distribution remains a formidable challenge. We present materials structure–property factorization (MSPF) as an approach to automate modeling of such data and identify synergistic phase interactions. MSPF is an interpretable machine learning algorithm that couples phase mapping via Deep Reasoning Networks (DRNets) to matrix factorization-based modeling of the representative properties of each phase in a dataset. MSPF is demonstrated for Bi–Cu–V oxide photoanodes for solar fuel generation, which contains 25 different phase combinations and correspondingly exhibits complex composition-structure-photoactivity relationships. Comparing the measured photoactivity to a learned model for non-interacting phases, synergistic phase interactions are identified to guide further photoactivity optimization and understanding. MSPF identifies synergistic interactions of a BiVO 4 -like phase with both Cu 2 V 2 O 7 -like and CuV 2 O 6 -like phases, creating avenues for understanding complex photoelectrocatalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Efficiently predicting pressure-composition-temperature diagrams to discover low-stability metal hydrides

Quantitatively accurate computational predictions of metal hydride thermodynamics are challenging but critical for alloy performance optimization across a multitude of technological domains, including hydrogen storage, compression, purification, and getters. Recent machine learning approaches have demonstrated great success in this area, but can potentially suffer from several shortcomings since they rely on imbalanced experimental training data and can have poor out-of-distribution (ood) test performance. Here, in this study, we circumvent such pitfalls by developing a computationally efficient, first principles-based workflow for direct prediction of metal hydride phase equilibrium, i.e., the pressure-composition-temperature (PCT) diagram. We then demonstrate its utility on predicting low stability hydrides derived from compositionally complex C14 Laves phase AB2 alloys. Specifically, we computationally predict and then experimentally validate an AB 2 alloy series (z < 0.6 for Ti 2−z Zr z CrMnFeNi) with ideal hydriding thermodynamics for a two-stage metal hydride-based compressor for pressurizing boil off from liquefied hydrogen. Importantly, this study lays the groundwork for accurate and efficient discovery/optimization of ood, low-stability hydrides for which purely data-driven approaches lack sufficient accuracy.

08 HYDROGEN↗
DOE OSTI2024

Efficient and generalizable nested Fourier-DeepONet for three-dimensional geological carbon sequestration

Geological carbon sequestration (GCS) involves injecting CO2 into subsurface geological formationsfor permanent storage. Numerical simulations could guide decisions in GCS projects by predictingCO 2 migration pathways and the pressure distribution in storage formation. However, these simula-tions are often computationally expensive due to highly coupled physics and large spatial-temporalsimulation domains. Surrogate modelling with data-driven machine learning has become a promis-ing alternative to accelerate physics-based simulations. Among these, the Fourier neural operator(FNO) has been applied to three-dimensional synthetic subsurface models. Despite its good accuracyin simulating CO 2 plume migration, it requires large computational resources in training and alsolacks generalizability. Here, to further improve performance, we have developed a nested Fourier-DeepONet by combining the expressiveness of the FNO with the modularity of a deep operatornetwork (DeepONet). This new framework is twice as efficient as a nested FNO for training and has atleast 80% lower GPU memory requirement due to its flexibility to treat temporal coordinates sepa-rately. These performance improvements are achieved without compromising prediction accuracy.In addition, the generalization and extrapolation ability of nested Fourier-DeepONet beyond thetraining range has been thoroughly evaluated. Nested Fourier-DeepONet outperformed the nestedFNO for extrapolation in time with more than 50% reduced error. It also exhibited good extrapolationaccuracy beyond the training range in terms of reservoir properties, number of wells, and injectionrate.

Lee, Jonathan E. [Department of Chemical and Envir↗
DOE OSTI2022

Instrumentation for Assessing DC Electrical Distribution Systems in Buildings

Direct current (DC) distribution systems is emerging as a favorable option over alternating current in buildings due to its energy and non-energy benefits (e.g., efficiency, resilience, safety). However, limited guidelines exist to evaluate the DC electrical distribution infrastructure. This paper aims to fill that gap by detailing our experience with metering a building-level electrical DC distribution system. Our case study is a DC microgrid at the Direct Energy Partners Research & Development facility located in Charlotte, North Carolina. This paper presents our approach, technical challenges, and lessons learned with DC metering and instrumentation.

buildings↗
DOE OSTI2021

Big Data Analysis of Massive PMU Datasets: A Data Platform Perspective

The discovery of `event signatures' and useful insights from very large historical Phasor Measurement Unit (PMU) datasets is predicated on offline Big Data analysis approaches that rely on the generation of predictive features on a massive scale. This paper presents lessons learned from a data platform perspective towards reducing barriers to adoption of Big Data analytics against a real dataset of almost half a trillion data points drawn from over 400 PMUs distributed across the North American power grid. We demonstrate software abstractions and targeted performance optimizations that can lead to significant productivity gains for power systems researchers seeking to perform offline exploratory temporal analysis and modeling tasks, with a focus on feature generation. We describe how our optimized approach goes beyond a naive application of mainstream Big Data technologies, enabling feature generation tasks, that previously took days or even weeks, to now be completed in just a few hours.

Kumar, Vijay S.↗
DOE OSTI2018

Probabilistic Wind Power Ramp Forecasting Based on a Scenario Generation Method

Wind power ramps (WPRs) are particularly important in the management and dispatch of wind power and currently drawing the attention of balancing authorities. With the aim to reduce the impact of WPRs for power system operations, this paper develops a probabilistic ramp forecasting method based on a large number of simulated scenarios. An ensemble machine learning technique is first adopted to forecast the basic wind power forecasting scenario and calculate the historical forecasting errors. A continuous Gaussian mixture model (GMM) is used to fit the probability distribution function (PDF) of forecasting errors. The cumulative distribution function (CDF) is analytically deduced. The inverse transform method based on Monte Carlo sampling and the CDF is used to generate a massive number of forecasting error scenarios. An optimized swinging door algorithm is adopted to extract all the WPRs from the complete set of wind power forecasting scenarios. The probabilistic forecasting results of ramp duration and start-time are generated based on all scenarios. Numerical simulations on publicly available wind power data show that within a predefined tolerance level, the developed probabilistic wind power ramp forecasting method is able to predict WPRs with a high level of sharpness and accuracy.

17 WIND ENERGY↗
DOE OSTI2023

Adaptive mitigation of time-varying quantum noise

Current quantum computers suffer from non-stationary noise channels with high error rates, which undermines their reliability and reproducibility. We propose a Bayesian inference based adaptive algorithm that can learn and mitigate quantum noise in response to changing channel conditions. Our study emphasizes the need for dynamic inference of critical channel parameters to improve program accuracy. We use the Dirichlet distribution to model the stochasticity of the Pauli channel. This allows us to perform Bayesian inference, which can improve the performance of probabilistic error cancellation (PEC) under time-varying noise. Our work demonstrates the importance of characterizing and mitigating temporal variations in quantum noise, which is crucial for developing more accurate and reliable quantum technologies. Our results demonstrate that Bayesian PEC can outperform non-adaptive approaches by a factor of 4.5x when measured using Hellinger distance from the ideal distribution.

Dasgupta, Samudra↗
DOE OSTI2015

SU-F-BRA-12: End-User Oriented Tools and Procedures for Testing Brachytherapy TPSs Employing MBDCAs

Purpose: To develop user-oriented tools for commissioning and dosimetry testing of {sup 192}Ir brachytherapy treatment planning systems (TPSs) employing model based dose calculation algorithms (MBDCAs). Methods: A software tool (BrachyGuide) has been developed for the automatic generation of MCNP6 input files from any CT based plan exported in DICOM RT format from Elekta and Varian TPSs. BrachyGuide also facilitates the evaluation of imported Monte Carlo (MC) and TPS dose distributions in terms of % dose differences and gamma index (CT overlaid colormaps or relative frequency plots) as well as DVHs and related indices. For users not equipped to perform MC, a set of computational models was prepared in DICOM format, accompanied by treatment plans and corresponding MCNP6 generated reference data. BrachyGuide can then be used to compare institutional and reference data as per TG186. The model set includes a water sphere with the MBDCA WG {sup 192}Ir source placed centrically and in two eccentric positions, a water sphere with cubic bone and lung inhomogeneities and a five source dwells plan, and a patient equivalent model with an Accelerated Partial Breast Irradiation (APBI) plan. Results: The tools developed were used for the dosimetry testing of the Acuros and ACE MBDCAs implemented in BrachyVision v.13 and Oncentra Brachy v.4.5, respectively. Findings were consistent with previous results in the literature. Besides points close to the source dwells, Acuros was found to agree within type A uncertainties with the reference MC results. Differences greater than MC type A uncertainty were observed for ACE at distances >5cm from the source dwells and in bone. Conclusion: The tools developed are efficient for brachytherapy MBDCA planning commissioning and testing. Since they are appropriate for distribution over the web, they will be put at the AAPM WG MBDCA’s disposal. Research co-financed by the ESF and Greek funds. NSRF operational Program: Education and Lifelong Learning Investing in Knowledge Society-Aristeia. Varian Medical Systems and Nucletron, an Elekta company provided access to TPSs for research purposes. Miss Peppa was supported by IKY-fellowships of excellence for postgraduate studies in Greece,Siemens Program.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Nucleon and pion PDFs: large-x asymptotics meets functional mimicry

We review strategies to unveil the primordial large- x x structure of the nucleons as well as the pion from hard-scattering experiments. Ideas are presented for learning about the x\to 1 x → 1 limit of nonperturbative QCD dynamics at energy scales of order 1 GeV from collider experiments at much higher scales. The behavior of parton distributions at x\to 1 x → 1 predicted by the quark counting rules and other low-energy theoretical approaches is contrasted with phenomenological PDFs. Polynomial mimicry of PDF parametrizations is one of many factors that influence the apparent power of the (1-x) ( 1 − x ) falloff. We discuss implications of the mimicry for the large- x x falloff of the pion PDFs.

Courtoy, Aurore↗
DOE OSTI2022

Extending the SAGA Survey (xSAGA). I. Satellite Radial Profiles as a Function of Host-galaxy Properties

We present "Extending the Satellites Around Galactic Analogs Survey" (xSAGA), a method for identifying low-z galaxies on the basis of optical imaging and results on the spatial distributions of xSAGA satellites around host galaxies. Using spectroscopic redshift catalogs from the SAGA Survey as a training data set, we have optimized a convolutional neural network (CNN) to identify z < 0.03 galaxies from more-distant objects using image cutouts from the DESI Legacy Imaging Surveys. From the sample of >100,000 CNN-selected low-z galaxies, we identify >20,000 probable satellites located between 36–300 projected kpc from NASA-Sloan Atlas central galaxies in the stellar-mass range $9.5\lt \mathrm{log}({M}_{\star }/{M}_{\odot })\lt 11$. We characterize the incompleteness and contamination for CNN-selected samples and apply corrections in order to estimate the true number of satellites as a function of projected radial distance from their hosts. Satellite richness depends strongly on host stellar mass, such that more-massive host galaxies have more satellites, and on host morphology, such that elliptical hosts have more satellites than disky hosts with comparable stellar masses. We also find a strong inverse correlation between satellite richness and the magnitude gap between a host and its brightest satellite. The normalized satellite radial distribution between 36–300 kpc does not depend on host stellar mass, morphology, or magnitude gap. The satellite abundances and radial distributions we measure are in reasonable agreement with predictions from hydrodynamic simulations. Our results deliver unprecedented statistical power for studying satellite galaxy populations and highlight the promise of using machine-learning for extending galaxy samples of wide-area surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Probabilistic Wind Power Ramp Forecasting Based on a Scenario Generation Method: Preprint

Wind power ramps (WPRs) are particularly important in the management and dispatch of wind power, and they are currently drawing the attention of balancing authorities. With the aim to reduce the impact of WPRs for power system operations, this paper develops a probabilistic ramp forecasting method based on a large number of simulated scenarios. An ensemble machine learning technique is first adopted to forecast the basic wind power forecasting scenario and calculate the historical forecasting errors. A continuous Gaussian mixture model (GMM) is used to fit the probability distribution function (PDF) of forecasting errors. The cumulative distribution function (CDF) is analytically deduced. The inverse transform method based on Monte Carlo sampling and the CDF is used to generate a massive number of forecasting error scenarios. An optimized swinging door algorithm is adopted to extract all the WPRs from the complete set of wind power forecasting scenarios. The probabilistic forecasting results of ramp duration and start time are generated based on all scenarios. Numerical simulations on publicly available wind power data show that within a predefined tolerance level, the developed probabilistic wind power ramp forecasting method is able to predict WPRs with a high level of sharpness and accuracy.

17 WIND ENERGY↗
DOE OSTI2021

Convolutional Neural Networks for the CHIPS Neutrino Detector R&D Project.

The CHerenkov detectors In mine PitS (Chips) neutrino detector R&D project aims to develop novel strategies and technologies for very large yet ‘cheap as chips’ water Cherenkov neutrino detectors. Via deployment in a body of water, use of commercially available components, and instrumentation coverage optimisation for the study of exclusively accelerator beam neutrinos, Chips will enable megaton scale detectors to become a reality at the cost of $200k-$300k per kt of sensitive mass. During the summer of 2019 a prototype Chips detector, Chips-5, was deployed into the Wentworth 2W disused mine pit in northern Minnesota, 7 mrad off the NuMI beam axis. A novel data acquisition system was introduced using cheap single-board computers and open-source software. This work presents a novel approach to water Cherenkov neutrino detector event reconstruction and classification. Three forms of a Convolutional Neural Network, a type of deep learning algorithm, have been trained to reject cosmic muon events, classify beam events, and estimate neutrino energies, all using only the raw detector event as input. When evaluated on the expected distribution of Chips-5 events, this new approach is shown to be robust and explainable as well as providing a significant performance increase over the standard likelihood-based reconstruction and simple neural network classification. Promisingly, the performance presented here is comparable to the more complex (and expensive) neutrino oscillation experiments within the field.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

A neural-network-enhanced parameter-varying framework for multi-objective model predictive control applied to buildings

Management of the electrical grid is becoming more complex due to the increased penetration of alternative energy generation technologies and a broadening diversity of electric loads. This complexity creates challenges in balancing demand and generation that can increase the potential for grid instabilities. One effective way to address this issue is to leverage previously unexploited demand flexibility through advanced control strategies. In this work, we propose an advanced control method, called adaptive neural parameter-varying model predictive control (ANPV-MPC), to control the temperature and energy consumption of a building via its Heating, Ventilation, and Air Conditioning system. ANPV-MPC combines key ideas in parameter-varying control, adaptive control, and online learning strategies to bridge the gap between computationally efficient linear model predictive control and more accurate nonlinear model predictive control. The novelty in ANPV-MPC is the use of a physics-inspired Bayesian neural network to estimate the coefficients of the parameter-varying linear control model. The Bayesian neural network additionally provides uncertainty estimates, triggering online training to capture evolving building system conditions. We show that ANPV-MPC can approximate the building system dynamics with a 28.39% higher accuracy than traditional linear model predictive control, resulting in 36.23% better control performance without increasing complexity of the optimal control problem. ANPV-MPC also adapts in real time to previously unseen conditions using online learning, further improving its performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

WE-F-BRB-00: New Developments in Knowledge-Based Treatment Planning and Automation

Advancements in informatics in radiotherapy are opening up opportunities to improve our ability to assess treatment plans. Models on individualizing patient dose constraints from prior patient data and shape relationships have been extensively researched and are now making their way into commercial products. New developments in knowledge based treatment planning involve understanding the impact of the radiation dosimetry on the patient. Akin to radiobiology models that have driven intensity modulated radiotherapy optimization, toxicity and outcome predictions based on treatment plans and prior patient experiences may be the next step in knowledge based planning. In order to realize these predictions, it is necessary to understand how the clinical information can be captured, structured and organized with ontologies and databases designed for recall. Large databases containing radiation dosimetry and outcomes present the opportunity to evaluate treatment plans against predictions of toxicity and disease response. Such evaluations can be based on dose volume histogram or even the full 3-dimensional dose distribution and its relation to the critical anatomy. This session will provide an understanding of ontologies and standard terminologies used to capture clinical knowledge into structured databases; How data can be organized and accessed to utilize the knowledge in planning; and examples of research and clinical efforts to incorporate that clinical knowledge into planning for improved care for our patients. Learning Objectives: Understand the role of standard terminologies, ontologies and data organization in oncology Understand methods to capture clinical toxicity and outcomes in a clinical setting Understand opportunities to learn from clinical data and its application to treatment planning Todd McNutt receives funding from Philips, Elekta and Toshiba for some of the work presented.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Uncertainty quantification of the convolutional neural networks on permeability estimation from micro-CT scanned sandstone and carbonate rock images

Rock permeability is one of the most crucial properties affecting subsurface fluid flow behaviors. To accurately and robustly estimate the permeability, Digital Rock Physics, including micro-CT scanning technology and direct flow simulations on scanned images, has prevailed in recent years. Besides, machine learning techniques such as convolutional neural networks (CNNs) have been widely adopted and achieved success in permeability estimations directly from rock images. However, existing ML methods used for permeability estimation from rock images lack uncertainty quantification that causes unreliable predictions and overconfident estimations on out-of-distribution (OOD) samples. Here, in this work, we propose a PI3NN-CNN framework to address this problem. PI3NN-CNN consists of a CNN model for absolute permeability estimation and a PI3NN method to quantify the estimation uncertainty. It is able to quantify the uncertainty for in-distribution (InD) data with a desired confidence level, and identify OOD samples to avoid overconfident predictions. We demonstrate the method using micro-CT scanned images from two sandstone and two carbonate rocks. We found that PI3NN-CNN generates accurate predictions for InD samples, while producing high-quality prediction uncertainties regardless of the prediction accuracy. Meanwhile, PI3NN-CNN identifies OOD samples using its special network initialization scheme. The unique feature of PI3NN-CNN makes it applicable to more complex real-world image-based data for robust learning and predictions without overconfident estimations when the ground-truth information is unavailable.

58 GEOSCIENCES↗