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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Power modeling of degraded PV systems: Case studies using a dynamically updated physical model (PV-Pro)

Power modeling, widely applied for health monitoring and power prediction, is crucial for the efficiency and reliability of Photovoltaic (PV) systems. The most common approach for power modeling uses a physical equivalent circuit model, with the core challenge being the estimation of model parameters. Traditional parameter estimation either relies on datasheet information, which does not reflect the system's current health status, especially for degraded PV systems, or requires additional I-V characterization, which is generally unavailable for large-scale PV systems. Thus, we build upon our previously developed tool, PV-Pro (originally proposed for degradation analysis), to enhance its application for power modeling of degraded PV systems. PV-Pro extracts model parameters from production data without requiring I-V characterization. This dynamic model, periodically updated, can closely capture the actual degradation status, enabling precise power modeling. PV-Pro is compared with popular power modeling techniques, including persistence, nominal physical, and various machine learning models. The results indicate that PV-Pro achieves outstanding power modeling performance, with an average nMAE of 1.4 % across four field-degraded PV systems, reducing error by 17.6 % compared to the best alternative technique. Furthermore, PV-Pro demonstrates robustness across different seasons and severities of degradation. The tool is available as a Python package at https://github.com/DuraMAT/pvpro.

14 SOLAR ENERGY↗
DOE OSTI2025

Efficient and Selective Chemical Transformations in Highly Charged and Confined Nanodroplets

The acceleration of chemical reaction rates and the increased product selectivity in microdroplets compared to that in bulk solutions has become a topic of increasing interest that has been extensively characterized by electrospray ionization mass spectrometry (ESI-MS). However, the sources of this acceleration and the detailed relationships between droplet properties and resulting reaction rate acceleration are still under debate. Moreover, droplet properties are governed by multiple interrelated experimental parameters, i.e., electrospray voltage, solution flow rate, etc., which makes it difficult and time-consuming to explore this diverse parameter space using traditional manual experimental or computational approaches. In this work, we developed an automated experimental platform integrating reactions in controlled charged microdroplet environments with ESI-MS characterization and sequential hybrid Bayesian modeling, as well as an optimal experimental design framework, to achieve multidimensional parameter optimization for higher reaction turnover rates, based on a model reaction of tetraethylenepentamine (TEPA) with carbon dioxide. With the current platform, we have achieved automated scans with a range of electrospray voltages and solution flow rates, and determined and optimized parameter settings to achieve increased reaction turnovers. We have also linked this platform to the underlying properties of droplets via a hybrid model incorporating physics, high-level theoretical calculations, and machine learning (ML) approaches. The autonomous platform is broadly applicable to a range of chemical reactions relevant to DOE’s mission in chemical separations, catalysis, and materials synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Application of deep learning methods for beam size control during user operation at the Advanced Light Source

Past research at the Advanced Light Source (ALS) provided a proof-of-principle demonstration that deep learning methods could be effectively employed to compensate for the significant perturbations to the transverse electron beam size induced by user-controlled adjustments of the insertion devices. However, incorporating these methods into the ALS’ daily operations has faced notable challenges. The complexity of the system’s operational requirements and the significant upkeep demands has restricted their sustained application during user operation. Here, we introduce the development of a more robust neural network (NN)-based algorithm that utilizes a novel online fine-tuning approach and its systematic integration into the day-to-day machine operations. Our analysis emphasizes the process of NN model selection, demonstrates the superior performance of the NN-based method over traditional feedback methods, and examines the effectiveness and resilience of the new algorithm during user-operation scenarios. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Understanding the Physics Representation of Deep Learning Models in Environmental Applications

Deep learning (DL) models have been popular in earth and environmental modeling and analysis, which exhibit huge potential in capturing and reconstructing the non-linearity of relevant environmental processes. They are extensively used as analytical tools or emulators for multiple domains (atmosphere, land surface, ocean, and biogeochemistry). Despite their success, their internal working mechanism remains largely unknown. Such a lack of knowledge hinders the identification of physically consistent models that are fully adaptive to non-stationary climate, as well as the development of physics-informed machine learning such as physics-informed neural network (PINN). To establish preliminary knowledge and framework of such physics representation evaluation, this project focuses on an improved understanding of DL models in the environmental applications. DL models are increasingly applied to environmental modeling and prediction. However, they have been evaluated mostly from a performance perspective, and there is a gap in understanding how they represent the known physics internally. Such knowledge is especially critical when applying DL models under climate change conditions, where new inputs are likely outside the ranges of the training datasets. In this project, we reveal how the known physical processes are represented within DL models from both statistical and mechanistic perspectives. Leveraging the traditional model evaluations that focus more on the accuracies of predictions, we establish a framework that examines both the accuracy and physics representation of DL models. This analysis framework can identify DL models that make the correct predictions based on correct physics, thus enhancing the existing explainable artificial intelligence (explainable-AI) portfolio. It lays a foundation for developing novel metrics to evaluate the emerging DL models in environmental applications. This knowledge also informs the development of physics-informed DL models by revealing the direct connections between the known physical processes and specific model components or structures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Automated, high-accuracy classification of textured microstructures using a convolutional neural network

Crystallographic texture is an important descriptor of material properties but requires time-intensive electron backscatter diffraction (EBSD) for identifying grain orientations. While some metrics such as grain size or grain aspect ratio can distinguish textured microstructures from untextured microstructures after significant grain growth, such morphological differences are not always visually observable. This paper explores the use of deep learning to classify experimentally measured textured microstructures without knowledge of crystallographic orientation. A deep convolutional neural network is used to extract high-order morphological features from binary images to distinguish textured microstructures from untextured microstructures. The convolutional neural network results are compared with a statistical Kolmogorov–Smirnov tests with traditional morphological metrics for describing microstructures. Results show that the convolutional neural network achieves a significantly improved classification accuracy, particularly at early stages of grain growth, highlighting the capability of deep learning to identify the subtle morphological patterns resulting from texture. The results demonstrate the potential of a convolutional neural network as a tool for reliable and automated microstructure classification with minimal preprocessing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced Boundary Layer Height Detection Using Ceilometer, Surface Meteorology, and Radiation Products With a Random Forest Ensemble Method

This study develops and evaluates a Random Forest (RF) model for estimating planetary boundary layer height (PBLH) using 9 years of data from the Atmospheric Radiation Measurement Southern Great Plains (ARM SGP) user facility, with potential application in the NOAA Surface Radiation (SURFRAD) Network. The model integrates ceilometer, surface meteorology, and radiation measurements, and is trained using thermodynamic PBLH estimates derived from radiosondes. This approach aims to bridge gaps between aerosol-based and thermodynamic-based PBLH estimates. The RF model outperformed traditional methods during daytime and better captured transition periods, demonstrating improved accuracy and robustness. At ARM SGP, it showed a substantial reduction in both bias and RMSE, with a bias near zero (−4.9 m) compared with traditional Haar Wavelet (HW) (70.9 m) and Vaisala BL-View software (124.1 m), and an RMSE of 303.2 m, lower than both BL-View (566.9 m) and HW (404.6 m). During daytime hours, RF consistently outperformed both alternatives, maintaining lower bias and RMSE across all periods. At a second evaluation site, RF achieved the lowest overall RMSE (323.7 m), similar to HW (326.4 m) and significantly better than BL-View (738.3 m). However, all models showed reduced accuracy under stable nighttime conditions, limiting the reliability of PBLH estimates. Key predictors for the model included the lifting condensation level height (LCLH), aerosol gradients, and month for seasonal variability. The study underscores the potential of integrating machine learning with multiple data sets such as surface energy and thermodynamic data to advance PBLH estimation.

boundary layer height↗
DOE OSTI2024

Non-Intrusive Parallel-in-Time Solvers for Partial Differential Equations (Final Report)

Many time-dependent problems and simulations are often modeled using Partial Differential Equations. Traditional modeling approaches that use sequential time-stepping are reaching a bottleneck in optimizing efficiency. The Center of Applied Science and Computing at Lawrence Livermore National Laboratory extensively works on parallelizing these algorithms to leverage the increasing computational power from the growing number of processors in computer hardware. In particular, they aim to design non-intrusive algorithms that can generalize to a variety of problems and sizes without requiring additional information from or modifications on the original problems. Multigrid Reduction in Time (MGRIT) is a parallel-in-time algorithm that is designed to be non-intrusive. This project focuses on increasing the efficiency of MGRIT by approximating the coarse-grid operator using machine learning approaches as a means to find the most non-intrusive, or general, solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

2022 AI Testbed Expeditions Report

By exploiting the coherent properties of a light source, coherent diffraction imaging (CDI) is able to obtain the sample image at a nanoscale resolution using the measured diffraction pattern. Bragg Coherent Diffraction Imaging (BCDI) has become valuable for recovering the displacement and strain field of crystals, providing a valuable tool in material science and solid-state physics. X-ray ptychography is another emerging CDI technique that can produce a high-resolution image of the extended sample and has become popular in many research areas (e.g., materials science, biology, electronics, and optics characterization). CDI including BCDI and ptychography has become an established technique in Synchrotron Facilities including the Advanced Photon Source (APS) and will greatly benefit from the 100x coherent flux increase of the upcoming APS Upgrade (APSU). The current image formation process in CDI employs iterative phase retrieval algorithms, which is a time-consuming and computationally expensive process. Especially after APSU, the traditional iterative methods will not be able to match the experimental data acquisition speed. We employ deep learning (DL) approach to replace the iterative approaches, therefore allowing hundreds of times faster recovery of the object. We developed AutoPhaseNN, a DL-based approach which learns to solve the inverse problem without labeled data. Taking 3D BCDI as a representative technique, AutoPhaseNN has been demonstrated to be one hundred times faster than traditional iterative phase retrieval methods while providing comparable image quality. The current network is trained with 64 x 64 x 64 data size, to achieve higher resolution imaging, we will need to scale the network to input and train/infer 3D arrays of size 256 x 256 x 256 (today) and of size 2560x2560x2560 (APSU). However, the scalability of the network is restricted due to the memory-intensive training process. To perform the training for a 256 x 256 x 256 data size, the required memory exceeds the capacity of the current machine. In this project, we explore using Sambanova system to train the network for the direct data inversion for CDI.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine Learning for Predictive Performance Analysis in Charged Particle Beam Tools

Imaging methods driven by probes, electrons, and ions have played a dominant role in modern science and engineering. Opportunities for machine vision and AI that focus on consumer problems like driving and feature recognition, are now presenting themselves for automating aspects of the scientific processes. This proposal aims to enable and drive discovery in ultra-low energy implantation by taking advantage of faster processing, flexible control and detection methods, and architecture-agnostic workflows that will result in higher efficiency and shorter scientific development cycles. Custom microscope control, collection and analysis hardware will provide a framework for conducting novel in situ experiments revealing unprecedented insight into surface dynamics at the nanoscale. Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low energy ion implants can be achieved by either lowering the column voltage, or decelerating ions using bias – while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found that is due to lattice enrichment with high stopping power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way to much lower implantation energies, while maintaining high spatial resolution.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Advancing 3D surface imaging: single-axis structured light illumination plenoptic camera with machine learning integration

Structured light illumination (SLI) is a configurable 3D surface imaging modality that can function largely independently of surface texture. At the same time, machine learning (ML) approaches are providing new ways to capture relevant information from SLI patterns, avoiding the need to develop advanced computer vision algorithms. By projecting an optical pattern onto a surface and measuring the apparent distortion of that pattern, one can determine surface topography from a single image. Common realizations of SLI 3D imaging use off-axis SLI to allow for parallax-based determination of depth; however, in constrained geometries, the ability to make single-axis measurements can be of major benefit. While plenoptic imaging (PI) cameras have long been developed for the purpose of single-axis 3D imaging, they are generally reliant on the surface texture of the measured object, thus making them unreliable in certain experimental conditions. Therefore, we present a single-axis 3D SLI plenoptic camera, which combines the single-axis benefits of PI technology while using coaxial SLI to maintain indifference to surface conditions. We also present a study of the camera capabilities paired with the development of several algorithms, including traditional feature tracking methods as well as ML methods, which are found to enhance resolution and range. We report depth sensitivity down to 0.2% $\frac{dz}{z_0}$. The single-axis SLI 3D plenoptic camera demonstrates potential applicability for in-situ topographical measurements under a wide range of conditions including, but not limited to, objects without trackable surface texture, high temperatures, and constrained geometry environments.

Imaging systems↗
DOE OSTI2024

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential

Abstract Atomistic simulation has a broad range of applications from drug design to materials discovery. Machine learning interatomic potentials (MLIPs) have become an efficient alternative to computationally expensive ab initio simulations. For this reason, chemistry and materials science would greatly benefit from a general reactive MLIP, that is, an MLIP that is applicable to a broad range of reactive chemistry without the need for refitting. Here we develop a general reactive MLIP (ANI-1xnr) through automated sampling of condensed-phase reactions. ANI-1xnr is then applied to study five distinct systems: carbon solid-phase nucleation, graphene ring formation from acetylene, biofuel additives, combustion of methane and the spontaneous formation of glycine from early earth small molecules. In all studies, ANI-1xnr closely matches experiment (when available) and/or previous studies using traditional model chemistry methods. As such, ANI-1xnr proves to be a highly general reactive MLIP for C, H, N and O elements in the condensed phase, enabling high-throughput in silico reactive chemistry experimentation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Interpreting Transformers for Jet Tagging

Machine learning (ML) algorithms, particularly attention-based transformer models, have become indispensable for analyzing the vast data generated by particle physics experiments like ATLAS and CMS at the CERN LHC. Particle Transformer (ParT), a state-of-the-art model, leverages particle-level attention to improve jet-tagging tasks, which are critical for identifying particles resulting from proton collisions. This study focuses on interpreting ParT by analyzing attention heat maps and particle-pair correlations on the $\eta$-$\phi$ plane, revealing a binary attention pattern where each particle attends to at most one other particle. At the same time, we observe that ParT shows varying focus on important particles and subjets depending on decay, indicating that the model learns traditional jet substructure observables. These insights enhance our understanding of the model's internal workings and learning process, offering potential avenues for improving the efficiency of transformer architectures in future high-energy physics applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

HPC Digital Twins for Evaluating Scheduling Policies, Incentive Structures and their Impact on Power and Cooling

Schedulers are critical for optimal resource utilization in high-performance computing. Traditional methods to evaluate sched- ulers are limited to post-deployment analysis, or simulators, which do not model associated infrastructure. In this work, we present the first-of-its-kind integration of scheduling and digital twins in HPC. This enables what-if studies to understand the impact of parameter configurations and scheduling decisions on the physical assets, even before deployment, or regarching changes not easily realizable in production. We (1) provide the first digital twin framework extended with scheduling capabilities, (2) integrate various top-tier HPC systems given their publicly available datasets, (3) implement extensions to integrate external scheduling simulators. Finally, we show how to (4) implement and evaluate incentive structures, as- well-as (5) evaluate machine learning based scheduling, in such novel digital-twin based meta-framework to prototype scheduling. Our work enables what-if scenarios of HPC systems to evaluate sustainability, and the impact on the simulated system.

Maiterth, Matthias [ORNL] (ORCID:000000018698460X)↗
DOE OSTI2023

High-bandwidth image-based predictive laser stabilization via optimized Fourier filters

Controlling the delivery of kHz-class pulsed lasers is of interest in a variety of industrial and scientific applications, from next-generation laser-plasma acceleration to laser-based x-ray emission and high-precision manufacturing. The transverse position of the laser pulse train on the application target is often subject to fluctuations by external drivers (e.g., room cooling and heating systems, motorized optics stages and mounts, vacuum systems, chillers, and/or ground vibrations). For typical situations where the disturbance spectrum exhibits discrete peaks on top of a broad-bandwidth lower-frequency background, traditional PID (proportional-integral-derivative) controllers may struggle, since as a general rule PID controllers can be used to suppress vibrations up to only about 5%–10% of the sampling frequency. Here, a predictive feed-forward algorithm is presented that significantly enhances the stabilization bandwidth in such laser systems (up to the Nyquist limit at half the sampling frequency) by online identification and filtering of one or a few discrete frequencies using optimized Fourier filters. Furthermore, the system architecture demonstrated here uses off-the-shelf CMOS cameras and piezo-electric actuated mirrors connected to a standard PC to process the alignment images and implement the algorithm. To avoid high-end, high-cost components, a machine-learning-based model of the piezo mirror’s dynamics was integrated into the system, which enables high-precision positioning by compensating for hysteresis and other hardware-induced effects. A successful demonstration of the method was performed on a 1 kHz laser pulse train, where externally-induced vibrations of up to 400 Hz were attenuated by a factor of five, far exceeding what could be done with a standard PID scheme.

Natal, Joseph↗
DOE OSTI2020

Model Driven Deception for Defense of Operational Technology Environments

Due to the strong integration of real-world physics, OT deception platforms must operate differently than traditional IT deceptions. For instance, turning off a valve will be detected downstream by other sensors because the flow will reduce and stop. Additionally, controllers and applications leverage data from sensors to send control commands to each other. A believable deception must be integrated with the system to project the effects of events. An attack will likely attempt to control the physical process in a negative manner. To make the attacker believe they are achieving their objective, it must predict the effects of these actions, to a reasonable degree. Our approach to simulating a model to generate realistic decoy behavior is explored including description of two approaches: a physics model-based approach and a data driven approach. The performance of two machine learning techniques are investigated in their ability to learn a good enough model of the physics of the system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Optimizing chemistry for designing oxidation resistant FeCrAl alloys

Abstract Traditionally, FeCrAl alloys played an important role in high-temperature applications due to their ability to form a passive Al oxide film at temperatures above ~ 800 °C. Recently, FeCrAl alloys became of interest for the application of accident tolerant nuclear fuel cladding. This study covers work done at GE Research for better understanding the role of Al, Cr, and Mo in oxidation kinetics and thermodynamics. Several models and commercial prototype alloys have been tested in hydrothermal corrosion autoclave loops, at low temperature steam exposure (~ 400 °C), high temperature steam exposure (~ 1000 °C or higher), and high temperature air exposures. The results provide insights on how chromium and aluminum play a significant role in both high temperature and low temperature oxidation of FeCrAl. Additionally, machine learning tools are used to gain further insights on both predicting future optimized chemistries for balancing the properties of hydrothermal corrosion, low and high temperature steam oxidation, and thermal aging (which is exacerbated due to radiation in a nuclear reactor environment). GE plans to use this framework to further optimize the FeCrAl alloy system for use in nuclear reactor environments. Graphical abstract

Roy, Indranil (ORCID:0000000336124323)↗
DOE OSTI2026

iDDS: intelligent distributed dispatch and scheduling for workflow orchestration

The intelligent distributed dispatch and scheduling (iDDS) service is a versatile workflow orchestration system designed for large-scale, distributed scientific computing. iDDS extends traditional workload and data management by integrating data-aware execution, conditional logic, and programmable workflows, enabling automation of complex and dynamic processing pipelines. Originally developed for the ATLAS experiment at the large hadron collider, iDDS has evolved into an experiment-agnostic platform that supports both template-driven workflows and a Function-as-a-Task model for Python-based orchestration. This paper presents the architecture and core components of iDDS, highlighting its scalability, modular message-driven design, and integration with systems such as PanDA and Rucio. We demonstrate its versatility through real-world use cases: fine-grained tape resource optimization for ATLAS, orchestration of large Directed Acyclic Graph (DAG) workflows for the Rubin Observatory, distributed hyperparameter optimization for machine learning applications, active learning for physics analyses, and AI-assisted detector design at the electron–ion collider. By unifying workload scheduling, data movement, and adaptive decision-making, iDDS reduces operational overhead and enables reproducible, high-throughput workflows across heterogeneous infrastructures. We conclude with current challenges and future directions, including interactive, cloud-native, and serverless workflow support.

97 MATHEMATICS AND COMPUTING↗