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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 37 records · Page 2

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DOE OSTI2026

Illuminating the Material World: Autonomous Microscopy to Understand Order, Disorder, and Everything In Between

Artificial intelligence (AI) holds immense promise for revolutionizing microscopy, yet its widespread adoption has been hindered by challenges ranging from user inexperience to limited model transferability and difficulties in operationalizing machine learning. This presentation showcases our approach to developing practical autonomy for materials discovery, aiming to accelerate the integration of AI into everyday microscopy workflows. As shown in Fig. 1, I will focus on three key areas: understanding order-disorder transitions, quantifying point defects, and achieving truly device-scale microscopy. First, I will demonstrate the power of multi-modal knowledge graphs for integrating diverse microscopy data. By combining imaging, spectroscopy, and diffraction data, these graphs provide a holistic view of material behavior, capturing the intricate relationships between different modalities [1,2]. I will present a case study on how these models illuminate the structural and chemical changes associated with irradiation in oxide thin films, revealing critical insights for designing materials for extreme environments like spaceflight and nuclear energy. Specifically, I will show how multi-modal analysis clarifies the evolution of order-disorder transitions under irradiation, a key factor influencing material performance in these applications. Next, I will address the challenge of quantifying point defects in 2D materials. We demonstrate the application of computer vision and transfer learning to accurately identify and classify various defect types, such as vacancies and substitutional atoms, and to quantify their concentrations. This information is crucial for understanding and tailoring the properties of 2D materials for applications in electronics, optoelectronics, and catalysis. For example, I will show how our models can characterize the topological distribution of point defects in MXene transition metal carbides, providing valuable insights for optimizing their performance in energy storage and separation science. Finally, I will discuss our progress toward autonomous device-scale microscopy [3,4]. We are fundamentally redesigning electron microscopes around the principles of machine reasoning, enabling automation beyond basic tasks like sample navigation and data acquisition to include sophisticated experimental design. This approach paves the way for truly reproducible and massively scaled analysis campaigns. I will emphasize the importance of autonomous microscopy platforms for high-throughput materials discovery and characterization, facilitating the rapid screening of materials for a broad range of applications and accelerating the development of next-generation technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Design of Transportation Frames for 650 MHz Cavities and High Power Couplers

This work presents the design of a transportation frame system for 650~MHz superconducting radio frequency cavities with high power couplers. Modal analysis identified the coupler antenna as the critical component with a 38~Hz natural frequency, leading to a dual-frame design with wire rope isolators that achieves 82\% vibration attenuation at the critical frequency. The system meets all transportation requirements, fits within standard shipping crates, and maintains structural integrity under 12g shock loads.

42 ENGINEERING↗

DOE OSTI2025

Design of Transportation Frames for 650 MHz Cavities and High Power Couplers

Argento, Marco [Fermilab]↗

DOE OSTI2024

CICE on a C-grid: new momentum, stress, and transport schemes for CICEv6.5

Abstract. This article presents the C-grid implementation of the CICE sea ice model, including the C-grid discretization of the momentum equation, the boundary conditions (BCs), and the modifications to the code required to use the incremental remapping transport scheme. To validate the new C-grid implementation, many numerical experiments were conducted and compared to the B-grid solutions. In idealized experiments, the standard advection method (incremental remapping with C-grid velocities interpolated to the cell corners) leads to a checkerboard pattern. A modal analysis demonstrates that this computational noise originates from the spatial averaging of C-grid velocities at corners. The checkerboard pattern can be eliminated by adjusting the departure regions to match the divergence obtained from the solution of the momentum equation. We refer to this novel approach as the edge flux adjustment (EFA) method. The C-grid discretization with edge flux adjustment allows for transport in channels that are one grid cell wide – a capability that is not possible with the B-grid discretization nor with the C-grid and standard remapping advection. Simulation results match the predicted values of a novel analytical solution for one-grid-cell-wide channels.

Lemieux, Jean-François (ORCID:0000000320845759)↗

DOE OSTI2024

Machine tool cross beam design, fabrication, and testing using metal big area additive manufacturing

This paper describes the application of metal Big Area Additive Manufacturing (mBAAM) to the fabrication of a machine tool cross beam. The replacement of a traditional box design weldment with a new design printed by wire arc additive manufacturing using the MedUSA system at Oak Ridge National Laboratory (ORNL) is detailed. This requires a new design strategy based on the unique mBAAM capabilities. The intent of the new design is to reduce mass, while maintaining the dynamic stiffness. To compare the two designs, the natural frequencies and mode shapes are measured using impact testing and predicted using finite element analysis. It is confirmed that the printed structure dynamics agreed with the numerical model predictions, which demonstrates that it is feasible to model a large-scale mBAAM part and understand its behavior prior to printing. Another notable outcome of this study is that the significant residual stress and distortion in the print indicate that knowledge gaps remain for widespread implementation of mBAAM.

42 ENGINEERING↗

DOE OSTI2024

CrossMP: Enabling Cross-Modality Translation between Single-Cell RNA-Seq and Single-Cell ATAC-Seq through Web-Based Portal

In recent years, there has been a growing interest in profiling multiomic modalities within individual cells simultaneously. One such example is integrating combined single-cell RNA sequencing (scRNA-seq) data and single-cell transposase-accessible chromatin sequencing (scATAC-seq) data. Integrated analysis of diverse modalities has helped researchers make more accurate predictions and gain a more comprehensive understanding than with single-modality analysis. However, generating such multimodal data is technically challenging and expensive, leading to limited availability of single-cell co-assay data. Here, we propose a model for cross-modal prediction between the transcriptome and chromatin profiles in single cells. Our model is based on a deep neural network architecture that learns the latent representations from the source modality and then predicts the target modality. It demonstrates reliable performance in accurately translating between these modalities across multiple paired human scATAC-seq and scRNA-seq datasets. Additionally, we developed CrossMP, a web-based portal allowing researchers to upload their single-cell modality data through an interactive web interface and predict the other type of modality data, using high-performance computing resources plugged at the backend.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Web-based wide-area monitoring platform for ringdown and clustering analytics in power systems

This paper introduces an open-source research platform for monitoring the Mexican interconnected power grid, allowing real-time processing and information extraction of the grid’s dynamic condition. Moreover, the platform is a Python-based development that embeds different ringdown and clustering analytics tools. In the case of ringdown analysis, the modal information can be extracted using some of the most known algorithms, i.e., Prony analysis, eigensystem realization algorithm (ERA), and matrix pencil (MP). For clustering analysis, the coherent behaviour of generator and non-generator buses is provided by applying recent state-of-the-art techniques such as affinity propagation, K-means, hierarchical agglomerative clustering, and typicality data analysis. The results of up to 93 PMUs show that this open-source platform suits researchers’ and engineers’ power system dynamic analysis requirements.

Clustering↗

DOE OSTI2024

L-PBF High-Throughput Data Pipeline Approach for Multi-modal Integration

Abstract Metal-based additive manufacturing requires active monitoring solutions for assessing part quality. Multiple sensors and data streams, however, generate large heterogeneous data sets that are impractical for manual assessment and characterization. In this work, an automated pipeline is developed that enables feature extraction from high-speed camera video and multi-modal data analysis. The framework removes the need for manual assessment through the utilization of deep learning techniques and training models in a weakly supervised paradigm. We demonstrate this pipeline’s capability over 700,000 high-speed camera frames. The pipeline successfully extracts melt pool and spatter geometries and links them to corresponding pyrometry, radiography, and processparameter information. 715 individual prints are examined to reveal melt pool areas that exceeds 0.07 mm 2 and pyrometry signal over a threshold (375 pyrometry units) were more likely to have defects. These automated processes enable massive throughput of characterization techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Efficient Streaming Dynamic Mode Decomposition

We propose a reformulation of the streaming dynamic mode decomposition method that requires maintaining a single orthonormal basis, thereby reducing computational redundancy. The proposed efficient streaming dynamic mode decomposition method results in a constant-factor reduction in computational complexity and memory storage requirements. Numerical experiments on representative canonical dynamical systems show that the enhanced computational efficiency does not compromise the accuracy of the proposed method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Constraining Black Carbon Aging in Global Models to Reflect Timescales for Internal Mixing

The radiative effects of black carbon depend critically on its atmospheric lifetime, which is controlled by the rate at which freshly emitted combustion particles become internally mixed with other aerosol components. Global aerosol models strive to represent this process, but the timescale for aerosol mixing is not easily constrained using observations. In this study, we apply a timescale parameterization derived from particle‐resolved simulations to quantify, in a global aerosol model, the timescale for internal mixing. We show that, while highly variable, the average timescale for internal mixing is approximately 3 hr, which is much shorter than the 24‐hr aging timescale traditionally applied in bulk aerosol models. We then use the mixing timescale to constrain the aging criterion in the Modal Aerosol Module. Our analysis reveals that, to best reflect timescales for internal mixing, modal models should assume that particles transition from the hydrophobic (fresh) to the hydrophilic (aged) class once they accumulate a coating thickness equal to four monolayers of sulfuric acid, as opposed to the model's current aging criterion of eight monolayers. We show that, in remote regions like the Arctic and Antarctic, predictions of black carbon loading and its seasonal variation are particularly sensitive to the model representation of aging. By constraining aging in global models to reflect mixing timescales simulated by the particle‐resolved model, we eliminate one of the free parameters governing black carbon's long‐range transport and spatiotemporal distribution.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Unsupervised Segmentation and Clustering Workflow for Efficient Processing of 4D-STEM and 5D-STEM Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) enables mapping of diffraction information with nanometer-scale spatial resolution, offering detailed insight into local structure, orientation, and strain. However, as data dimensionality and sampling density increase, particularly for in situ scanning diffraction experiments (5D-STEM), robust segmentation of structurally consistent behavior across sequential measurements becomes essential for efficient and physically meaningful analysis. Here, we introduce a clustering framework that identifies crystallographically distinct domains from 4D-STEM datasets. By using local diffraction-pattern similarity as a metric, the method extracts closed contours delineating spatially contiguous regions. This approach produces cluster-averaged diffraction patterns that improve signal quality while reducing data volume by orders of magnitude, enabling rapid and accurate orientation, phase, and strain mapping. We demonstrate the applicability of this approach to in situ liquid-cell 4D-STEM data of gold nanoparticle growth. Our method provides a scalable and generalizable route for spatially coherent segmentation, data compression, and quantitative structure–strain mapping across diverse 4D-STEM modalities. The full analysis code and example workflows are publicly available to support reproducibility and reuse.

4D-STEM↗

DOE OSTI2024

Resource assessment and recovery of critical materials from shale sources

Resource assessment and recovery of critical materials from shale sources, with a focus on black shales. Bakken shale focus, with multi-modal imaging and analysis techniques described to show critical mineral extractions with a dilute citric acid flow reactions.

Thomas, Elisabeth↗

DOE OSTI2024

Sierra/SD – Theory Manual – 5.22

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD, we refer the reader to User’s Manual. Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer_notes manual, the user’s notes and of course the material in the open literature.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Sierra/SD – Theory Manual (V.5.24)

42 ENGINEERING↗

DOE OSTI2025

Energy-resolved neutron imaging and diffraction including grain orientation mapping using event camera technology

Time-of-flight neutron diffraction and energy-resolved imaging each provide unique perspectives into material properties. Neutron diffraction is useful for assessing microstructural parameters such as phase composition, texture, and dislocation densities, though it typically provides averaged data over the sampled volume. Energy-resolved imaging, on the other hand, offers both spatial and spectral information by detecting Bragg edges and neutron absorption resonances, which enables detailed mapping of microstructure and isotopic composition. When combined, these techniques have the potential to enrich our understanding of material behavior across different scales, enhancing our understanding of complex materials. Traditionally, these modalities are conducted on separate instruments, which is time-consuming and poses challenges for data integration. Here, we report the integration of the LumaCam, an event-mode energy-resolved neutron imaging camera with the HIPPO time-of-flight diffractometer at LANSCE. This integration enables simultaneous diffraction and imaging across the full spectrum, with analysis optimized for diffraction and Bragg-edge imaging in the thermal range (0.45–10 Å) and resonance imaging in the epithermal range (0.5–3000 eV), facilitating comprehensive multi-modal analysis. We demonstrate its capabilities through case studies, including spatial mapping of grain orientations in a steel sample and accurate thickness estimations for irregular samples including a depleted uranium cylinder and a natural silver-containing mineral specimen. The combined setup enhances real-time sample alignment and provides comprehensive data for crystal structure, texture, and isotopic composition analysis. This approach opens new possibilities for advanced applications in nuclear engineering, archaeology, and materials science.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Sierra/SD – User's Manual – 5.22

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high-fidelity, validated models used in modal, vibration, static and shock analysis of weapons systems. This document provides a user’s guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included. The appendices contain detailed examples, and instructions for running the software on parallel platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Sierra/SD – User's Manual (V.5.24)

42 ENGINEERING↗

DOE OSTI2026

Sierra/SD - Users Manual - 5.28

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high-fidelity, validated models used in modal, vibration, static and shock analysis. This document provides a user's guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗