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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

An AI-accelerated pathway for reproducible and stable halide perovskites

Halide perovskites (HPs) have remarkable optoelectronic properties, and in the last decade their photovoltaic power conversion efficiency and light-emitting diode efficiency have skyrocketed. Despite the surge in research on these burgeoning materials, two key challenges in the field remain: material irreproducibility and instability. Their behavior is especially dynamic in response to environmental stressors, due to complex interactions with the perovskite crystal lattice. Here, in this review, we survey the latest achievements in HP materials research accomplished with the assistance of artificial intelligence (AI), through the implementation of automated experimentation and machine learning (ML) data analysis. Automated synthesis and characterization tackle problems with material irreproducibility by systematically controlling parameters with very high precision, creating massive datasets, and allowing methodical comparisons from which unbiased conclusions can be drawn. AI can reveal otherwise unnoticed trends, inform future experiments with the highest potential information gain, and forecast future performance. The review concludes with a forward viewpoint of how human-assisted closed-loop laboratories and shared databases allow halide perovskite materials’ processing, properties, and performance to be potentially optimized with AI, accelerating the development of highly reproducible and stable optoelectronic devices.

Hering, Abigail R. [Univ. of California, Davis, CA↗
DOE OSTI2025

Generative AI for design of nanoporous materials: review and future prospects

Generative artificial intelligence (AI) is emerging as a powerful tool for advancing the design of nanoporous materials such as metal–organic frameworks, covalent–organic frameworks, and zeolites. These materials have potential application in important areas such as carbon capture, catalysis, gas storage, chemical separation, and drug delivery due to their modular, tunable structures, and their performance in these areas depends on precise control over their structure, chemical functionalities, and properties. Herein, we provide a review of generative AI algorithms that are emerging as powerful tools for the design of nanoporous materials, namely generative adversarial networks, variational autoencoders, diffusion models, genetic algorithms, reinforcement learning, and large language models. Some models are particularly good at generating diverse and high-quality designs, while others excel at exploring large design spaces or optimizing materials with desired properties. Certain algorithms also allow for efficient transitions between different designs, and some offer versatility in generating materials based on textual input. We discuss the advantages, limitations, and applications of these algorithms in porous material design and emphasize the future potential of integrating AI with experimental workflows to accelerate the development and validation of AI-generated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Agentic workflow enables the recovery of critical materials from complex feedstocks via selective precipitation

We present a multi-agentic workflow for critical materials recovery that deploys a series of AI agents and automated instruments to recover critical materials from produced water and magnet leachates. This approach achieves selective precipitation from real-world feedstocks using simple chemicals, accelerating the development of efficient, adaptable, and scalable separations to a timeline of days, rather than months and years.

Ritchhart, Andrew J.↗
DOE OSTI2024

MHD-induced beta limits in the Large Helical Device

Using the extended-magnetohydrodynamics code, M3D-C1, we perform a systematic numerical study of the effect of externally applied heating on the achievable plasma beta in a ten field-period heliotron. Heat sources of varying intensity are applied to a vacuum magnetic field that is representative of the standard configuration of the Large Helical Device, with R 0 = 3.66 m, where R 0 is the radial position of the magnetic axis in vacuum. As the system is driven to a state that is unstable to low-n magnetohydrodynamic (MHD) modes, nonlinear mode interactions lead to the formation of chaotic magnetic fields. With sufficiently strong heating, a collapse of the electron temperature profile is observed. This demonstrates the necessity of simulating the self-consistent evolution of plasma profiles, without imposing assumptions on the structure of the magnetic field, to accurately determine transport properties in stellarator plasmas. It also highlights the value of these advanced simulation capabilities for accelerating the development of high-performance stellarator operating scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Characterization and automated optimization of laser-driven proton beams from converging liquid sheet jet targets

Compact, stable, and versatile laser-driven ion sources hold great promise for applications ranging from medicine to materials science and fundamental physics. While single-shot sources have demonstrated favorable beam properties, including the peak fluxes necessary for several applications, high-repetition-rate operation will be necessary to generate and sustain the high average flux needed for many of the most exciting applications of laser-driven ion sources. Further, to navigate through the high-dimensional space of laser and target parameters toward experimental optima, it is essential to develop ion acceleration platforms compatible with machine learning techniques and capable of autonomous real-time optimization. Here, we present a multi-Hz ion acceleration platform employing a liquid sheet jet target. We characterize the laser-plasma interaction and the laser-driven proton beam across a variety of key parameters governing the interaction using an extensive suite of online diagnostics. We also demonstrate real-time, closed-loop optimization of the ion beam maximum energy by tuning the laser wave front using a Bayesian optimization scheme. This approach increased the maximum proton energy by 11% compared to a manually optimized wave front by enhancing the energy concentration within the laser focal spot, demonstrating the potential for closed-loop optimization schemes to tune future ion accelerators for robust high-repetition-rate operation.

Glenn, G. D. [SLAC National Accelerator Laboratory↗
DOE OSTI2025

First-principles effective Hamiltonian for finite-temperature modeling of nonperovskite ferroelectrics

First-principles-based effective Hamiltonian techniques have been widely employed for over three decades to investigate ferroelectricity and related phenomena in perovskite materials. These techniques offer high accuracy, transferability, compatibility with various finite-temperature algorithms, computational efficiency, and ease in incorporating interactions with external fields. They have been adapted to study diverse phenomena, ranging from topological dipole patterns in ferroelectric nanostructures to multicaloric effects. In this work, we develop an effective Hamiltonian for the nonperovskite ferroelectric HfO 2 (hafnia). Applying this methodology to explore the finite-temperature and finite-electric-field properties of ferroelectric hafnia revealed (1) exceptionally large intrinsic coercive fields, an order of magnitude higher than those observed in perovskite ferroelectrics; (2) their atomistic origin; and (3) the existence of a regime where the relationship between the coercive field and the energy barrier for polarization reversal is counterintuitive. Here, these developments could accelerate progress both in methodological advancements for simulating ferroics and in the atomistic understanding of a broad range of ferroelectrics.

Electric polarization↗
DOE OSTI2025

HPDR: High-Performance Portable Scientific Data Reduction Framework

The rapid growth in scientific data generation is outpacing advancements in computing systems necessary for efficient storage, transfer, and analysis, particularly in the context of exascale computing. With the deployment of first-generation exascale computing systems and next-generation experimental facilities, this gap is widening and necessitates effective data reduction techniques to manage enormous data volumes. Over the past decade, various data reduction methods, including lossless compression, error-controlled lossy compression, and data refactoring, have been developed to accelerate I/O in scientific workflows. Despite significant reductions in data volume, these methods introduce considerable computational overhead, which can become the new bottleneck in data processing. To mitigate this, GPU-accelerated data reduction algorithms have been introduced. However, challenges remain in their integration into exascale workflows, including limited portability across different GPU architectures, substantial memory transfer overhead, and reduced scalability on dense multi-GPU systems. To address these challenges, we propose HPDR, a high-performance and portable data reduction framework. HPDR is designed to enable the execution of state-of-the-art reduction algorithms across diverse processor architectures while reducing memory transfer overhead to 2.3 % of the original, resulting in up to 3.5× faster throughput compared to existing solutions. It also achieves up to 96% of the theoretical speedup in multi-GPU settings. In addition, evaluations on accelerating I/O operations at scale up to 1,024 nodes of the Frontier supercomputer demonstrate that HPDR can achieve up to 103 TB/s reduction throughput, providing up to 4× acceleration in parallel I/O performance compared to existing data reduction routines. This work highlights the potential of HPDR to significantly enhance data reduction efficiency in exascale computing environments.

Chen, Jieyang [University of Oregon]↗
DOE OSTI2025

Advancing Reel-to-Reel Inspection Techniques for Long HTS Conductors: Comparison and Innovations

The continuous advancement of high-temperature superconductor (HTS) technologies has greatly accelerated the development and deployment of HTS applications. Among the critical tools supporting these advancements are reel-to-reel (R2R) critical current (I c ) measurement techniques, which are extensively used by both manufacturers and end users to characterize long-length REBCO conductors. These techniques play a vital role in quality assurance and quality control (QA/QC), ensuring the reliability and performance of HTS conductors and applications throughout the production cycle. We have developed a range of in-house devices for R2R measurements at the University of Houston and Princeton Plasma Physics Laboratory. These include one-dimensional (1D) scan using a magnetic circuit (MC) and two-dimensional (2D) magnetic field mapping systems based on scanning probe array microscope (SPAM) or scanning probe microscopy (SPM). Each technique offers distinct advantages: the MC system provides ultra-fast scanning speeds, ideal for rapid inspection in large-scale industrial production; the high-resolution SPM delivers detailed insights for conductor research and development; and the SPAM, with its simpler mechanical setup, can be upgraded for higher field and lower temperature conditions with a balanced 2D resolution. Here we compared the magnetization and detection capabilities of these techniques through experiments on rare-earth barium copper oxide (REBCO) coated conductor samples, with data analysis supported by numerical simulations. Based on our comprehensive comparative studies, we propose enhancements for each measurement system and provide guidelines for selecting the optimal technique combinations to meet specific application requirements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Cryogenic-Refined MOSFET Modeling for Oscillator, Frequency Divider, and Amplifier Designs Below 4 K

Capturing device characteristic changes at cryogenic temperatures is crucial for cryo-CMOS circuit designs. In this work, we present an isothermal cryogenic-refined modeling approach for CMOS transistors that is simple, low overhead, and easy to implement while offering the required accuracy for predicting circuit performance at the designated temperatures. Guided by die-level measurement data and circuit design principles, the model introduces corrections to only five critical parameters: threshold voltage, carrier mobility, elevated low-frequency flicker noise, dominant high-frequency shot noise, and subthreshold swing (SS). These refinements are implemented around the foundry-provided SPICE model, which is typically validated only down to about 200 K. With these adjustments, the proposed cryogenic-refined model achieves less than 5% error in both large-signal metrics (I–V characteristics) and small-signal parameters (e.g., transconductance) when compared with device measurements at deep-cryogenic temperatures. The methodology is validated in two advanced technologies: TSMC 40-nm CMOS and GlobalFoundries (GF) 45-nm RF-SOI. We further demonstrate its applicability in three representative RF circuits: a 30-GHz LC oscillator, a high-speed current-mode-logic (CML) frequency divider (FD), and a subthreshold Gb/s amplifier, all showing close agreement between simulated predictions and measurements performed at 4 and 2.5 K. Finally, we believe that the proposed approach is implementation-friendly and can significantly accelerate the development of cryo-CMOS integrated circuits.

circuit modeling↗
DOE OSTI2026

T-FSM: A Scalable Distributed Task-Based System for Frequent Subgraph Pattern Mining from a Big Graph

Finding frequent subgraph patterns in a big graph is an important problem with many applications such as classifying chemical compounds and building indexes to speed up graph queries. Since this problem is NP-hard, some recent parallel and distributed systems have been developed to accelerate the mining. However, they often have a huge memory cost, very long running time, suboptimal load balancing, poor scale-out capability, and possibly inaccurate results. In this article, we propose an efficient system called T-FSM for parallel mining of frequent subgraph patterns in a big graph. T-FSM supports a new anti-monotonic frequentness measure called Fraction-Score, which is more accurate than the widely used MNI measure. The execution engine of T-FSM supports both intra-machine parallelism and inter-machine parallelism. For intra-machine parallelism, T-FSM adopts a novel task-based execution model to ensure high multithreading concurrency, bounded memory consumption, and effective load balancing. For inter-machine parallelism, T-FSM ensures good scale-out performance with a lightweight pattern rebalancing approach that reduces workload skewness of pattern evaluations among machines. To avoid recomputing the contexts for migrated patterns, we design a novel context cache table to support concurrent and asynchronous requesting and caching of remote context data, which can timely evict and garbage collect used pattern contexts that are no longer needed to keep memory consumption bounded. Extensive experiments show that T-FSM is orders of magnitude faster than existing state-of-the-art parallel systems (more than 10×, 51×, 131×, 55× speedup over ScaleMine, DistGraph, Pangolin and Peregrine, respectively) and distributed systems (more than 42× and 88× over ScaleMine and DistGraph, respectively) for frequent subgraph pattern mining, and it scales out satisfactorily to 512 CPU cores on the Polaris supercomputer at Argonne National Laboratory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

AutoCSM

A template system-of-systems modeling approach for automating the development, deployment, and integration of cooling system models (CSMs) for supercomputing facilities within the ExaDigiT framework. AutoCSM is a Python-based framework to assist in CSM developers in accelerating the creation and deployment of system-level thermal-hydraulic CSMs. The intention is for this tool specifically to help standardize digital twin workflows for ExaDigiT. However, this tool can be used independent of ExaDigiT (and even other systems besides CSMs).

Greenwood, MichaelScott [Oak Ridge National Labora↗
DOE OSTI2024

Defect diffusion graph neural networks (d2gnn)

SAND2025-01004O Defect Diffusion Graph Neural Networks (d2gnn) is a software tool that assists in the discovery of new materials for high-temperature, clean-energy applications. It uses advanced graph neural networks to model the relationship between material structures and their defect properties. The application helps predict how materials will behave under different conditions and accelerates the development of innovative materials. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Witman, Matthew [Sandia National Lab. (SNL-CA), Li↗
DOE OSTI2025

Lake Huron Enhances Snowfall Downwind of Lake Erie: A Modeling Study of the 2010 New Year’s Lake Effect Snowfall Event

In the Northeast and Great Lakes regions of the United States, the influence of multiple lakes on the overlying air can greatly affect lake-effect snowfall over downwind communities. To assess the impact of Lake Huron on snowfall downwind of Lake Erie, we simulated a lake-effect snow event which occurred from 1 to 6 January 2010 using the Regional Atmospheric Modeling System (RAMS). We found that the presence of Lake Huron enhances snowfall downwind of Lake Erie by almost 20% and leads to much heavier local snowfall totals than when Lake Huron is not present. This increase in snowfall is due to a lake-to-lake (L2L) convective band, as secondary circulations associated with lake-effect convection form over Lake Huron and persist overland between the lakes before reintensifying over Lake Erie. As these secondary circulations move over Lake Erie, lifting within the upward branch of the circulations accelerates the development of convection within the L2L band. Surface fluxes and convection over Lake Huron deepen the boundary layer, promoting deeper vertical development of this L2L band over Lake Erie. However, although this boundary layer modification strengthens the L2L band, we found that it actually reduced lake-effect snowfall produced by wind-parallel bands (WPB) in other parts of the lake. This indicates that boundary layer modification from upstream lakes may impact L2L bands differently than WPB which are not connected to upstream secondary circulations.

Lake effects↗
DOE OSTI2024

Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗
DOE OSTI2024

A Co-Registered In-Situ and Ex-Situ Dataset of Electrical, Acoustic, and CT Characteristics from Wire Arc Additive Manufacturing Process

Recent progress in sensing techniques and data analytics tools have significantly accelerated the development of Wire Arc Additive Manufacturing (WAAM) systems. This data centric approach emphasizes leveraging available data throughout the production process to optimize performance. Integration of extensive data analysis provides the opportunity to improve precision, reduce waste, and enhance the quality of produced parts. This method relies on AI/ML models and optimization techniques, which are developed using the data collected from various sources, including in-situ sensors, ex-situ imaging, and manufacturing process parameters. The quality and diversity of this data, along with the alignment between different data streams (achieved through spatiotemporal registration) are critical for the successful development of AI/ML and optimization models. In this work, we present a spatiotemporally registered dataset generated during the WAAM process of deposition of a rectangular block. The dataset includes the comprehensive description of deposition process, process parameters, in-situ collected welding characteristics, acoustic data, and X-Ray Computed Tomography analysis data for the build. Dataset A Co-Registered In-Situ and Ex-Situ Dataset of Electrical, Acoustic, and CT Characteristics from Wire Arc Additive Manufacturing Process has arisen under UT-Battelle, LLC’s Prime Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE) to manage and operate the Oak Ridge National Laboratory. UT-Battelle, LLC will not assert any rights under United States law or under the Prime Contract it has in the dataset against any user of the dataset, including any copyrights or patent rights. UT-Battelle, LLC requests that attribution to the dataset is provided as academically appropriate.

42 ENGINEERING↗
DOE OSTI2024

Global optimization of multicomponent oxide catalysts for OER/ORR

This award allowed Massachusetts Institute of Technology to demonstrate a number of key objectives. The focus of the project was on building a machine learning (ML) enhanced tools to accelerate the development of catalysts that promote the oxygen evolution reaction (OER) or the oxygen reduction reaction (ORR).

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

Solar Prize Round 5 Software Track: Abbreviated Final Technical Report

Solar Prize Round 5 launched two simultaneous tracks, the Hardware Track and the Software Track, to introduce software innovations into the Solar Prize for the first time. The primary goal of the prize is to accelerate the development, validation, and commercialization of innovative solar software solutions that will increase the competitiveness of the U.S. solar industry. This is accomplished with three escalating challenges, called the Ready!, Set!, and Go! Contests, where teams work to develop their concept from idea to potentially marketable product in less than one year. Competitors also have the option to compete in a Justice, Equity, Diversity, and Inclusion (JEDI) Contest, which recognizes solutions that enable underserved communities in the United States to overcome systemic solar barriers and share equitably in the societal benefits of solar deployment. The Prize concluded by awarding 2 final winners the Go! Contest prize and a 3rd winner to the JEDI Contest prize in the Software Track, after competing in the prize for a year and demonstrating their success through each phase.

14 SOLAR ENERGY↗