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DOE OSTI2024

Property Variations in Modern REBCO Coated Conductors from Multiple Manufacturers

The complex, multilayer structure of REBCO Coated Conductor (CC) poses significant challenges in the fabrication of high magnetic field devices where large stresses may initiate various forms of damage. Our goal is to peer below the cartoon representations of CC so that, amongst other things, we might better understand whether a CC from one manufacturer is interchangeable with that from another. This involves knowledge of a broad range of electromagnetic, geometric, microstructural, and J c (θ,B,T) properties, and their variations that collectively pose challenges for the fault tolerance of REBCO CC devices. Accordingly, comparative measurements of J c , visualization of flux penetration with Magneto-Optical Imaging (MOI), tape geometry from Scanning Electron Microscopy (SEM) of polished cross-sections, and extensive optical microscopy was performed on recently purchased samples from multiple manufacturers. Our analyses reveal many deviations from or characteristics absent from manufacturers’ specifications, while a comparison of different manufacturers’ mechanically and laser slit tapes shows a diverse array of slitting characteristics amongst the manufacturers and variation in properties those made to the same specification. Laser slit tapes from several manufacturers reveal ablated edges with damaged regions extending up to 50 μm, comparable to the damaged region found in the mechanically slit CC of this study. Overall, the aim of this study is to flesh out appropriate ways to understand the real conductor below the manufacturers’ cartoons to avoid surprises in our REBCO CC coil development program. The goal of this work was to perform a broad array of characterizations of the type needed for validation of purpose for making high field magnets: to our surprise we found a wide range of properties which greatly impact the mechanical strength and electromagnetic performance of solenoids composed of these conductors and reinforced the need for a broad characterization program for each conductor prior to its implementation.

Bradford, G.↗

NASA NTRS1999

Combustion of Two-Component Miscible Droplets in Reduced Gravity

This paper presents recent theoretical and experimental results from an ongoing research program that deals with reduced-gravity combustion of bi-component droplets initially in the mm size range or larger. The primary objectives of the research are to study the effects of droplet internal flows, thermal and solutal Marangoni stresses, and species volatility differences on liquid species transport and overall combustion phenomena (e.g., gas-phase unsteadiness, burning rates, sooting, radiation, and extinction). The research program utilizes a reduced-gravity environment so that buoyancy effects are rendered negligible. Use of large droplets also facilitates visualization of droplet internal flows, which is important to this research. This program is a continuation of extensive ground based experimental and theoretical research on bi-component droplet combustion which has been ongoing for several years. The focal point of this research program is a flight experiment (Bi-Component Droplet Combustion Experiment, BCDCE). This flight experiment is still under development. However, supporting ground studies have been performed, and preliminary data have been obtained from flight experiments (Fiber Supported Droplet Combustion Experiment, FSDC-1 and FSDC-2). These flight experiments were performed during the STS-73/USML-2 and STS-94/MSL- I missions. In the experiments, droplets composed of low- and high-volatility species are burned. The low-volatility components are initially present in small amounts. As combustion of a droplet proceeds, the liquid surface mass fraction of the low-volatility component will increase with time, resulting in a sudden and temporary decrease in droplet burning rates as the droplet rapidly heats to temperatures close to the boiling point of the low-volatility component. This decrease in burning rates causes a sudden and temporary contraction of the flame. The decrease in burning rates and the flame contraction can be observed experimentally. Measurements of burning rates as well as the onset time for flame contraction allow effective liquid-phase species diffusivities to be calculated, e.g., using asymptotic theory. A goal of the research is to relate effective liquid species diffusivities to droplet internal flow characteristics. Droplet internal flows will be visualized in future flight and ground-based experiments.

Shaw, B. D.↗

DOE OSTI2022

Self-Adjusting Metal–Organic Framework for Efficient Capture of Trace Xenon and Krypton

The capture of the xenon and krypton from nuclear reprocessing off-gas is essential to the treatment of radioactive waste. Although various porous materials have been employed to capture Xe and Kr, the development of high-performance adsorbents capable of trapping Xe/Kr at very low partial pressure as in the nuclear reprocessing off-gas conditions remains challenging. Herein, we report a self-adjusting metal-organic framework based on multiple weak binding interactions to capture trace Xe and Kr from the nuclear reprocessing off-gas. The self-adjusting behavior of ATC-Cu and its mechanism have been visualized by the in-situ single-crystal X-ray diffraction studies and theoretical calculations. The self-adjusting behavior endows ATC-Cu unprecedented uptake capacities of 2.65 and 0.52 mmol g -1 for Xe and Kr respectively at 0.1 bar and 298 K, as well as the record Xe capture capability from the nuclear reprocessing off-gas. Further, our work not only provides a benchmark Xe adsorbent but proposes a new route to construct smart materials for efficient separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

The Lund jet plane

Lund diagrams, a theoretical representation of the phase space within jets, have long been used in discussing parton showers and resummations. We point out that they can be created for individual jets through repeated Cambridge/Aachen declustering, providing a powerful visual representation of the radiation within any given jet. Concentrating here on the primary Lund plane, we outline some of its analytical properties, highlight its scope for constraining Monte Carlo simulations and comment on its relation with existing observables such as the zg variable and the iterated soft-drop multiplicity. We then examine its use for boosted electroweak boson tagging at high momenta. It provides good performance when used as an input to machine learning. Much of this performance can be reproduced also within a transparent log-likelihood method, whose underlying assumption is that different regions of the primary Lund plane are largely decorrelated. This suggests a potential for unique insight and experimental validation of the features being used by machine-learning approaches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Ambient Metabolic Profiling and Imaging of Biological Samples with Ultrahigh Molecular Resolution using Laser Ablation Electrospray Ionization 21 Tesla FTICR Mass Spectrometry

Mass spectrometry (MS) has been an indispensable analytical tool in capturing the complexity and array of biomolecules within biological systems. However, conventional MS-based analytical workflows are limited in both throughput and measuring the native molecular state these systems, due in large part to sample handling and preparation. The development of ambient ionization methods capable of sampling directly from tissues circumvent many of these issues but requires the use of high-performance MS to resolve the molecular complexity within these samples. Herein, we demonstrate the unique combination of laser ablation electrospray ionization (LAESI) coupled with a 21 Tesla Fourier transform ion cyclotron resonance (21T-FTICR-MS) for MS imaging applications. This analytical platform provides isotopic fine structure information directly from native tissues, delivering a higher degree of confidence for molecular identification. The ability to capture and visualize the complex metabolic behavior of living organisms in situ is a bioanalytical grand challenge that has yet to be fully realized. Due to their excellent sensitivity and selectivity, mass spectrometry (MS)-based platforms offer a unique opportunity to characterize an array of biomolecules from a variety of biological samples.[1] One method in particular, MS imaging (MSI), has demonstrated the ability to simultaneously determine the spatial distributions for hundreds of biomolecules, e. g., metabolites, lipids, peptides, and xenobiotics, within complex biological systems simultaneously.[2-3] Matrix-assisted laser desorption/ionization (MALDI)-MSI remains the most common of these methods.[4] However, the application of an exogenous matrix, and the limited availability of commercial sources that operate under atmospheric pressure,[5] has significantly prohibited the ability of MALDI to be useful for biomolecular mapping of living systems. Ambient ionization methods that require minimal to no sample preparation, like desorption electrospray ionization (DESI and nano-DESI) and laser ablation electrospray ionization (LAESI), demonstrated the ability to spatially map biomolecule distributions within live organisms.

Mass Spectometry, fourier transform ion cyclostron↗

DOE OSTI2024

Uncertainty quantification for molecular property predictions with graph neural architecture search

Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This capability is crucial for ensuring the trustworthy use and deployment of models in downstream tasks. To that end, we introduce AutoGNNUQ, an automated uncertainty quantification (UQ) approach for molecular property prediction. AutoGNNUQ leverages architecture search to generate an ensemble of high-performing GNNs, enabling the estimation of predictive uncertainties. Our approach employs variance decomposition to separate data (aleatoric) and model (epistemic) uncertainties, providing valuable insights for reducing them. In our computational experiments, we demonstrate that AutoGNNUQ outperforms existing UQ methods in terms of both prediction accuracy and UQ performance on multiple benchmark datasets, and generalizes well to out-of-distribution datasets. Additionally, we utilize t-SNE visualization to explore correlations between molecular features and uncertainty, offering insight for dataset improvement. AutoGNNUQ has broad applicability in domains such as drug discovery and materials science, where accurate uncertainty quantification is crucial for decision-making.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

SU-F-J-158: Respiratory Motion Resolved, Self-Gated 4D-MRI Using Rotating Cartesian K-Space Sampling

Purpose: Dynamic MRI has been used to quantify respiratory motion of abdominal organs in radiation treatment planning. Many existing 4D-MRI methods based on 2D acquisitions suffer from limited slice resolution and additional stitching artifacts when evaluated in 3D{sup 1}. To address these issues, we developed a 4D-MRI (3D dynamic) technique with true 3D k-space encoding and respiratory motion self-gating. Methods: The 3D k-space was acquired using a Rotating Cartesian K-space (ROCK) pattern, where the Cartesian grid was reordered in a quasi-spiral fashion with each spiral arm rotated using golden angle{sup 2}. Each quasi-spiral arm started with the k-space center-line, which were used as self-gating{sup 3} signal for respiratory motion estimation. The acquired k-space data was then binned into 8 respiratory phases and the golden angle ensures a near-uniform k-space sampling in each phase. Finally, dynamic 3D images were reconstructed using the ESPIRiT technique{sup 4}. 4D-MRI was performed on 6 healthy volunteers, using the following parameters (bSSFP, Fat-Sat, TE/TR=2ms/4ms, matrix size=500×350×120, resolution=1×1×1.2mm, TA=5min, 8 respiratory phases). Supplemental 2D real-time images were acquired in 9 different planes. Dynamic locations of the diaphragm dome and left kidney were measured from both 4D and 2D images. The same protocol was also performed on a MRI-compatible motion phantom where the motion was programmed with different amplitude (10–30mm) and frequency (3–10/min). Results: High resolution 4D-MRI were obtained successfully in 5 minutes. Quantitative motion measurements from 4D-MRI agree with the ones from 2D CINE (<5% error). The 4D images are free of the stitching artifacts and their near-isotropic resolution facilitates 3D visualization and segmentation of abdominal organs such as the liver, kidney and pancreas. Conclusion: Our preliminary studies demonstrated a novel ROCK 4D-MRI technique with true 3D k-space encoding and respiratory motion self-gating. The technique leads to high-resolution and artifacts-free 4D images for improved abdominal organ motion studies. K.S acknowledges funding support from NIH R01CA188300.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Open Reproducible Electron Microscopy Data Analysis

Electron microscopy (EM) is a cornerstone technique in the materials and biological sciences capable of imaging structures at nano- to atomic-scale resolution. Advances in technologies mean that one acquires datasets at increasing data rates and sizes. These advancements present enormous opportunities for researchers to understand complex systems. However, processing the resulting large-scale, complex data in a reproducible and shareable way is a real challenge for researchers. The building, managing, and maintaining complex workflows in a reproducible manner requires extensive knowledge in several areas outside the researchers’ core skill sets, such as software engineering, data science, and high-performance computing (HPC). Our work demonstrates an innovative approach to solving these problems, enabling reproducible EM data analysis through container encapsulated pipelines. Using modern container technologies, we encapsulate processing elements and connect them using shared memory. We expose user-friendly, advanced algorithms and tools to allow end users to utilize without expert programming skills. The platform enables reproducible, scalable, shareable pipelines for the analysis and visualization of EM data. Focusing on interoperability, we leverage the DOE and other agencies’ existing investments to provide a powerful software platform for EM data analysis.

Harris, Christopher↗

NASA NTRS1992

Internal reversing flow in a tailpipe offtake configuration for SSTOVL aircraft

A generic one-third scale model of a tailpipe offtake system for a supersonic short takeoff vertical landing (SSTOVL) aircraft was tested at LeRC Powered Lift Facility. The model consisted of a tailpipe with twin elbows, offtake ducts, and flow control nozzles, plus a small ventral nozzle and a blind flange to simulate a blocked cruise nozzle. The offtake flow turned through a total angle of 177 degrees relative to the tailpipe inlet axis. The flow split was 45 percent to each offtake and 10 percent to the ventral nozzle. The main test objective was to collect data for comparison to the performance of the same configuration predicted by a computational fluid dynamics (CFD) analysis. Only the experimental results are given - the analytical results are published in a separate paper. Performance tests were made with unheated air at tailpipe-to-ambient pressure ratios up to 5. The total pressure loss through the offtakes was as high as 15.5 percent. All test results are shown as graphs, contour plots, and wall pressure distributions. The complex flow patterns in the tailpipe and elbows at the offtake openings are described with traversing flow angle probe and paint streak flow visualization data.

Mcardle, Jack G.↗

NASA NTRS1992

Internal reversing flow in a tailpipe offtake configuration for SSTOVL aircraft

Mcardle, Jack G.↗

NASA NTRS1998

Efficient Encoding and Rendering of Time-Varying Volume Data

Visualization of time-varying volumetric data sets, which may be obtained from numerical simulations or sensing instruments, provides scientists insights into the detailed dynamics of the phenomenon under study. This paper describes a coherent solution based on quantization, coupled with octree and difference encoding for visualizing time-varying volumetric data. Quantization is used to attain voxel-level compression and may have a significant influence on the performance of the subsequent encoding and visualization steps. Octree encoding is used for spatial domain compression, and difference encoding for temporal domain compression. In essence, neighboring voxels may be fused into macro voxels if they have similar values, and subtrees at consecutive time steps may be merged if they are identical. The software rendering process is tailored according to the tree structures and the volume visualization process. With the tree representation, selective rendering may be performed very efficiently. Additionally, the I/O costs are reduced. With these combined savings, a higher level of user interactivity is achieved. We have studied a variety of time-varying volume datasets, performed encoding based on data statistics, and optimized the rendering calculations wherever possible. Preliminary tests on workstations have shown in many cases tremendous reduction by as high as 90% in both storage space and inter-frame delay.

CODING↗

NASA NTRS2002

Simulation Study of Impact of Aeroelastic Characteristics on Flying Qualities of a High Speed Civil Transport

A piloted simulation study conducted in NASA Langley Visual Motion Simulator addressed the impact of dynamic aero- servoelastic effects on flying qualities of a High Speed Civil Transport. The intent was to determine effectiveness of measures to reduce the impact of aircraft flexibility on piloting tasks. Potential solutions examined were increasing frequency of elastic modes through structural stiffening, increasing damping of elastic modes through active control, elimination of control effector excitation of the lowest frequency elastic modes, and elimination of visual cues associated with elastic modes. Six test pilots evaluated and performed simulated maneuver tasks, encountering incidents wherein cockpit vibrations due to elastic modes fed back into the control stick through involuntary vibrations of the pilots upper body and arm. Structural stiffening and compensation of the visual display were of little benefit in alleviating this impact, while increased damping and elimination of control effector excitation of the elastic modes both offered great improvements when applied in sufficient degree.

Raney, David L.↗

NASA NTRS2017

Synthetic Vision System Commercial Aircraft Flight Deck Display Technologies for Unusual Attitude Recovery

A Commercial Aviation Safety Team (CAST) study of 18 worldwide loss-of-control accidents and incidents determined that the lack of external visual references was associated with a flight crew's loss of attitude awareness or energy state awareness in 17 of these events. Therefore, CAST recommended development and implementation of virtual day-Visual Meteorological Condition (VMC) display systems, such as synthetic vision systems, which can promote flight crew attitude awareness similar to a day-VMC environment. This paper describes the results of a high-fidelity, large transport aircraft simulation experiment that evaluated virtual day-VMC displays and a "background attitude indicator" concept as an aid to pilots in recovery from unusual attitudes. Twelve commercial airline pilots performed multiple unusual attitude recoveries and both quantitative and qualitative dependent measures were collected. Experimental results and future research directions under this CAST initiative and the NASA "Technologies for Airplane State Awareness" research project are described.

Prinzel, Lawrence J., III↗

DOE OSTI2023

Visualizing oxygen transport pathways during intergranular oxidation in Ni-Cr

The transport paths of O during intergranular oxidation in binary Ni-Cr were investigated. To isolate the selective oxidation of Cr, oxidation was performed with a CO/CO 2 gas mixture in which the oxygen partial pressure was kept under the NiO dissociation pressure. A combination of electron microscopy and atom probe tomography (APT) was used to study the nanometer-scale details of the passivation and penetrative intergranular oxidation processes at high-energy grain boundaries. Oxygen transport towards the terminating oxidation front is elucidated with dedicated usage of oxygen tracer exchange experiments. Secondary ion mass spectroscopy and APT support classical theories of internal oxidation, revealing preferred transport paths at the oxide/alloy interface with sub-nanometer resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Investigating the effect of heterogeneities across the electrode|multiphase polymer electrolyte interfaces in high-potential lithium batteries

Polymer electrolytes hold great promise for safe and high-energy batteries comprising solid or semi-solid electrolytes. Multiphase polymer electrolytes, consisting of mobile and rigid phases, exhibit fast ion conduction and desired mechanical properties. However, fundamental challenges exist in understanding and regulating interactions at the electrode|electrolyte interface, especially when using high-potential layered oxide active materials at the positive electrode. Here we demonstrate that depletion of the mobile conductive phase at the interface contributes to battery performance degradation. Molecular ionic composite electrolytes, composed of a rigid-rod ionic polymer with nanometric mobile cations and anions, serve as a multiphase platform to investigate the evolution of ion conductive domains at the interface. Chemical and structural characterizations enable the visualization of concentration heterogeneity and spatially resolve the interfacial chemical states over a statistically significant field of view for buried interfaces. We report that concentration and chemical heterogeneities prevail at electrode|electrolyte interfaces, leading to phase separation in polymer electrolytes. In conclusion, understanding the hidden roles of interfacial chemomechanics in polymer electrolytes enables us to design an interphase tailoring strategy based on electrolyte additives to mitigate the interfacial heterogeneity and improve battery performance.

36 MATERIALS SCIENCE↗

DOE OSTI2014

A simplified HTc rf SQUID to analyze the human cardiac magnetic field

We have developed a four-channel high temperature radio-frequency superconducting quantum interference device (HT{sub c} rf SQUID) in a simple magnetically shielded room (MSR) that can be used to analyze the cardiac magnetic field. It is more robust and compact than existing systems. To achieve the high-quality magnetocardiographic signal, we explored new adaptive software gradiometry technology constructed by the first-order axial gradiometer with a baseline of 80mm, which can adjust its performance timely with the surrounding conditions. The magnetic field sensitivity of each channel was less than 100fT/√Hz in the white noise region. Especially, in the analysis of MCG signal data, we proposed the total transient mapping (TTM) technique to visualize current density map (CDM), then we focused to observe the time-varying behavior of excitation propagation and estimated the underlying currents at T wave. According to the clear 3D imaging, isomagnetic field and CDM, the position and distribution of a current source in the heart can be visualized. It is believed that our four-channel HT{sub c} rf SQUID magnetometer based on biomagnetic system is available to detect MCG signals with sufficient signal-to-noise (SNR) ratio. In addition, the CDM showed the macroscopic current activation pattern, in a way, it has established strong underpinnings for researching the cardiac microscopic movement mechanism and opening the way for its use in clinical diagnosis.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Wide Area 3D Measurement System for Analysis of 3013 Inner Container Closure Weld Region

One of the main focus areas of the 3013 Surveillance Program is a thorough evaluation of the inner container closure weld region (ICCWR) opened for destructive examination (DE). As part of the protocol to investigate the corrosion in the ICCWR, a laser confocal microscope (LCM) is used to perform close visual examination of the surface and to measure corrosion features on the surface. However, in FY20, the introduction of the Wide Area 3D Measurement System (WAMS) was tested as a method for faster inspection of the ICCWR. Optimization of the WAMS parameters for data collection was carried out using a generic tear-drop type sample containing large and fine Stress Corrosion Cracking (SCC) fractures and high resolution images were compared to the image obtained with the LCM. Although the image with the LCM shows higher resolution than the WAMS images, the small features can be still identified in the WAMS images. The advantage of collecting data for the full circumference using the WAMS is that it can take about a week to complete, which represents 1/16 of the time needed with the LCM. Nonetheless, both systems offer capabilities that combined can be utilized to expedite the examination of the ICCWR. The WAMS can be utilized to obtain images for faster screening or identification of corrosion features on the surface while the LCM can be utilized to obtain higher resolution images of those areas identified by the WAMS.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Integrative Modeling and Analysis of Fungal Central Carbon Metabolism

Over a thousand fungal genomes have been sequenced, yet manually curated genome-scale metabolic models (GEMs) are available for only a limited number of species. Moreover, these models have often been developed independently, leading to inconsistencies in namespaces, compartment definitions, and pathway representations that hinder comparative analysis, the systematic reuse of prior curation efforts, and the integration of consolidated metabolic knowledge. Here, we present the Consolidated Fungal Core Metabolism Model (CFCMM), constructed by integrating thirteen published fungal models spanning Ascomycota, Mucoromycota, and both Crabtree-positive and Crabtree-negative yeasts. We harmonized metabolites and reactions into a non-redundant shared ModelSEED ontological space, standardized compartmentalization, and refined gene–protein–reaction (GPR) rules. Using pathway-level visualization and systematic gap detection, we further improved the integrated network through literature-guided curation to correct stoichiometry, stereospecificity, and pathway architecture. Orthologous protein family reconstruction and functional annotation workflows were used to validate and inform GPR associations, with particular emphasis on ambiguous enzyme superfamilies and membrane-associated components. Using the resulting CFCMM, we built high-quality central carbon core models for each fungus and performed flux balance analysis to quantify ATP-yield variation under aerobic and anaerobic conditions, explicitly evaluating scenarios driven by differences in electron transport chain (ETC) composition. Simulations reproduced the expected fermentative yield of approximately 2 mmol ATP per mmol glucose under anaerobic conditions and separated the thirteen fungi into two bioenergetic groups under aerobic respiration based on Complex I status, with predicted yields of approximately 30 versus 22 mmol ATP per mmol glucose. Forcing flux through the alternative oxidase bypass further reduced ATP yields to approximately 12 and 4 mmol ATP per mmol glucose in Complex I-containing and Complex I-lacking fungi, respectively. Collectively, this work provides a manually curated, ModelSEED-consistent, and extensible fungal core metabolic template, deployed in DOE KBase as a resource for automated reconstruction of central carbon core models from any sequenced fungal genome. In addition, the CFCMM provides modular components for developing GEMs with more accurate energy predictions and enables robust comparative analyses of fungal bioenergetics and core metabolic diversity

59 BASIC BIOLOGICAL SCIENCES↗