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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 361 records · Page 20

Machine learning in nuclear materials research

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes with associated transmutations, high temperature and temperature gradients, mechanical stresses, and corrosive coolants. They also have a wide range of microstructural and chemical makeups, resulting in multifaceted and often out-of-equilibrium interactions. Machine learning (ML) is increasingly being used to tackle these complex time-dependent interactions and aid researchers in developing models and making predictions, sometimes with better accuracy than traditional modeling that focuses on one or two parameters at a time. Conventional practices of acquiring new experimental data in nuclear materials research are often slow and expensive, limiting the opportunity for data-centric ML, but new methods are changing that paradigm. Here we review high-throughput computational and experimental data approaches, especially robotic experimentation and active learning that is based on Gaussian process and Bayesian optimization. We show ML examples in structural materials (e.g., reactor pressure vessel (RPV) alloys and radiation detecting scintillating materials) and highlight new techniques of high-throughput sample preparation and characterizations, and automated radiation/environmental exposures and real-time online diagnostics. Herein, this review suggests that ML models of material constitutive relations in plasticity, damage, and even electronic and optical responses to radiation are likely to become powerful tools as they develop. Finally, we speculate on how the recent trends of using natural language processing (NLP) to aid the collection and analysis of literature data, interpretable artificial intelligence (AI), and the use of streamlined scripting, database, workflow management, and cloud computing platforms that will soon make the utilization of ML techniques as commonplace as the spreadsheet curve-fitting practices of today.

36 MATERIALS SCIENCE↗

Framework development for a SAVY-4000 nuclear material storage container structural integrity surveillance tool

Here, this work presents the preliminary design of an automated surveillance tool to assess the health of SAVY-4000 nuclear material storage containers. This tool is designed by training several machine learning (ML) regression models to predict maximum residual stress in plain dents on the container sidewall. The model is trained on an experimentally validated Finite Element Analysis (FEA) model built in Abaqus FEA. The accuracy of each ML model is compared. The potential for application as well as model shortcomings are assessed. Necessary FEA model improvements are outlined and the various ML models are proposed.

36 MATERIALS SCIENCE↗

Using density functional theory to construct multiphase equations of state: tin as an example

We present a general methodology for using density functional theory (DFT) calculations as a basis for constructing multiphase equations of state (EOS). Focusing on tin as an example, we discuss the full process of generating a tabular EOS, starting from first-principles calculations and arriving at a full EOS in agreement with existing experimental data. We begin by describing DFT calculations for the five solid phases and liquid phase of tin, including cold curve, phonon, and DFT-based molecular dynamics calculations. We then discuss methods for incorporating DFT results into materials models used in OpenSesame, the program used to create a full tabular multiphase EOS. Next, we outline a general strategy for adjusting model parameters in OpenSesame to fit to a variety of experimental data, including isobaric data, isothermal data, shock data, solid-solid phase boundary measurements, and measurements of the melt curve. We end with a discussion of the advantages of using DFT data as a foundation for EOS generation and discuss potential strategies for automated EOS generation based on the fitting process highlighted in this work.

74 ATOMIC AND MOLECULAR PHYSICS↗

Automated Crystal Orientation Mapping in py4DSTEM using Sparse Correlation Matching

Crystalline materials used in technological applications are often complex assemblies composed of multiple phases and differently oriented grains. Robust identification of the phases and orientation relationships from these samples is crucial, but the information extracted from the diffraction condition probed by an electron beam is often incomplete. We have developed an automated crystal orientation mapping (ACOM) procedure which uses a converged electron probe to collect diffraction patterns from multiple locations across a complex sample. We provide an algorithm to determine the orientation of each diffraction pattern based on a fast sparse correlation method. We demonstrate the speed and accuracy of our method by indexing diffraction patterns generated using both kinematical and dynamical simulations. We have also measured orientation maps from an experimental dataset consisting of a complex polycrystalline twisted helical AuAgPd nanowire. From these maps we identify twin planes between adjacent grains, which may be responsible for the twisted helical structure. All of our methods are made freely available as open source code, including tutorials which can be easily adapted to perform ACOM measurements on diffraction pattern datasets.

36 MATERIALS SCIENCE↗

Modernization efforts for the R -Matrix code SAMMY [Abstract]

The R-Matrix code SAMMY is a widely used nuclear data evaluation code focused on the resolved range, which includes corrections for experimental effects. The code is still mostly written in Fortran 77, and uses a memory management system suitable for the time of its initial writing (1984). A modernization effort is under way to bring the code in-line with modern software development practices. A continuous-integration testing framework was added, automating the large existing set of test cases. It is run on every commit. The memory management was updated to current standard practices suitable for modern software analysis tools. The code can be obtained from https://code.ornl.gov/RNSD/SAMMY. The resonance parameters and covariance information are now stored in C++ objects shared by SAMMY and AMPX, the processing code that generates nuclear data libraries for SCALE. This allows for easier maintenance and access to the resonance parameters inside and outside of SAMMY. This feature is already used by accessing and changing parameters in memory in the Bayesian Monte Carlo Evaluation Framework for Cross Sections Nuclear Data and Integral Benchmark Experiments project, Further plans include the switch to the ENDF reading and writing routines in AMPX, as these routines are more robust, easier to maintain, and support more features. Of note here is support for the new GNDS format. Previously it wasn’t easy to share the full covariance matrix for evaluations containing more than one isotope due to limitations on the ENDF format; this is now supported in GNDS. The data are currently available in a binary SAMMY format and can be exported to GNDS to make them more widely available and sharable. The next step will be to use the same resonance processing code at 0K in AMPX and SAMMY as one of the available Reich-Moore R-Matrix formalism. The first step toward this goal is to isolate the reconstruction into a module that takes resonance parameters as its input and does not depend on SAMMY global parameters. This goal has been achieved and it should now be possible to more easily change the resonance formalism and add enhancements as the Phenomenological R-Matrix parameterization of direct, doorway, and compound nuclear reactions discussed elsewhere on this conference. This concerted modernization and enhancement effort provides multiple advantages to the nuclear data community. It will allow parameter optimization using enhanced formalisms, including experimental effects, that better match complex experimental data. Then those evaluated parameters can immediately be passed off to AMPX to be reconstructed with the exact same cross section model and be put into a data library for subsequent testing using SCALE and the Valid Benchmark suite or other suitable benchmark suites.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Testing SOAR tools in use

Investigations within Security Operation Centers (SOCs) are tedious as they rely on manual efforts to query diverse data sources, overlay related logs, correlate the data into information, and then document results in a ticketing system. Security Orchestration, Automation, and Response (SOAR) tools are a relatively new technology that promise, with appropriate configuration, to collect, filter, and display needed diverse information; automate many of the common tasks that unnecessarily require SOC analysts’ time; facilitate SOC collaboration; and, in doing so, improve both efficiency and consistency of SOCs. There has been no prior research to test SOAR tools in practice; hence, understanding and evaluation of their effect is nascent and needed. Here, in this paper, we design and administer the first hands-on user study of SOAR tools, involving 24 participants and six commercial SOAR tools. Our contributions include the experimental design, itemizing six characteristics of SOAR tools, and a methodology for testing them. We describe configuration of a cyber range test environment, including network, user, and threat emulation; a full SOC tool suite; and creation of artifacts allowing multiple representative investigation scenarios to permit testing. We present the first research results on SOAR tools. Concisely, our findings are that: per-SOC SOAR configuration is extremely important; SOAR tools increase efficiency and reduce context switching, although with potentially decreased ticketing accuracy/completeness; user preference is slightly negatively correlated with their performance with the tool; internet dependence varies widely among SOAR tools; and balance of automation with assisting decision making is preferred by senior participants. We deliver a public user- and tool-anonymized and -obfuscated version of the data.

97 MATHEMATICS AND COMPUTING↗

The Portable Ice Nucleation Experiment (PINE): a new online instrument for laboratory studies and automated long-term field observations of ice-nucleating particles

Atmospheric ice-nucleating particles (INPs) play an important role in determining the phase of clouds, which affects their albedo and lifetime. A lack of data on the spatial and temporal variation of INPs around the globe limits our predictive capacity and understanding of clouds containing ice. Automated instrumentation that can robustly measure INP concentrations across the full range of tropospheric temperatures is needed in order to address this knowledge gap. In this study, we demonstrate the functionality and capacity of the new Portable Ice Nucleation Experiment (PINE) to study ice nucleation processes and to measure INP concentrations under conditions pertinent for mixed-phase clouds, with temperatures from about -10 to about -40°C. PINE is a cloud expansion chamber which avoids frost formation on the cold walls and thereby omits frost fragmentation and related background ice signals during the operation. The development, working principle and treatment of data for the PINE instrument is discussed in detail. We present laboratory-based tests where PINE measurements were compared with those from the established AIDA (Aerosol Interaction and Dynamics in the Atmosphere) cloud chamber. Within experimental uncertainties, PINE agreed with AIDA for homogeneous freezing of pure water droplets and the immersion freezing activity of mineral aerosols. Results from a first field campaign conducted at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) observatory in Oklahoma, USA, from 1 October to 14 November 2019 with the latest PINE design (a commercially available PINE chamber) are also shown, demonstrating PINE's ability to make automated field measurements of INP concentrations at a time resolution of about 8 min with continuous temperature scans for INP measurements between -10 and -30°C. During this field campaign, PINE was continuously operated for 45 d in a fully automated and semi-autonomous way, demonstrating the capability of this new instrument to also be used for longer-term field measurements and INP monitoring activities in observatories.

54 ENVIRONMENTAL SCIENCES↗

AI for nuclear physics: the EXCLAIM project

An overview of the recent activity of the newly funded EXCLusives with AI and Machine learning (EXCLAIM) collaboration is presented. The main goal of the collaboration is to develop a framework to implement AI and machine learning techniques in problems emerging from the phenomenology of high energy exclusive scattering processes from nucleons and nuclei, maximizing the information that can be extracted from various sets of experimental data, while implementing theoretical constraints from lattice QCD. A specific perspective embraced by EXCLAIM is to use the methods of theoretical physics to understand the working of ML, beyond its standardized applications to physics analyses which most often rely on industrially provided tools, in an automated way.

Analysis and statistical methods↗

Automated 3D cytoplasm segmentation in soft X-ray tomography

Cells’ structure is key to understanding cellular function, diagnostics, and therapy development. Soft X-ray tomography (SXT) is a unique tool to image cellular structure without fixation or labeling at high spatial resolution and throughput. Fast acquisition times increase demand for accelerated image analysis, like segmentation. Currently, segmenting cellular structures is done manually and is a major bottleneck in the SXT data analysis. This paper introduces ACSeg, an automated 3D cytoplasm segmentation model. ACSeg is generated using semi-automated labels and 3D U-Net and is trained on 43 SXT tomograms of immune T cells, rapidly converging to high-accuracy segmentation, therefore reducing time and labor. Furthermore, adding only 6 SXT tomograms of other cell types diversifies the model, showing potential for optimal experimental design. ACSeg successfully segmented unseen tomograms and is published on Biomedisa, enabling high-throughput analysis of cell volume and structure of cytoplasm in diverse cell types.

59 BASIC BIOLOGICAL SCIENCES↗

Mesoscale Science Data Analytics

This is software that will be used to do data analytics in experimental workflows for x-ray mesoscale science. This tool set will provide a mechanism for supporting experiments in many ways, from collecting calibration information and raw data, to managing and viewing data to extracting crystallographic and physical parameters. It will eventually include development of a fully automated workflow that will include statistical information and prediction capabilities to support the scientists in decision-making and replanning their experiments when necessary.

Sweeney, Christine↗

Ionic Liquids for Direct Air Capture of CO 2 using Electric‐Field‐Mediated Moisture Gradient Process (Final Technical Report)

The final report provides executive summary, a list of publications, and information on training graduate students and postdoctoral researchers. We carried out computational and experimental research on understanding molecular-level mechanism of how CO 2 is absorbed in a solution containing ethylene glycol as the solvent and KOH as the salt in the presence of ionic liquids and under the influence of electric field. In doing so, we developed an automated high-throughput method which allowed us to measure the solubility of CO 2 in a large number of ionic liquids, considerably speeding up the CO 2 solubility measurement. We also demonstrated how varying the concentration of ionic liquids in ethylene glycol can result in a maximum in ionic conductivity. Reaction of CO 2 and subsequent release results in a 50% reduction when the process is operated at an ionic liquid-ethylene glycol concentration yielding maximum ionic conductivity amongst all the ionic liquid-ethylene glycol combinations studied as a part of this research. We utilized machine learning models to identify unique ionic liquid-solvent combinations with ionic conductivity much higher than that measured for ionic liquid-ethylene glycol combinations. We demonstrated that the rate of CO 2 reaction with KOH in ethylene glycol can be optimized with the type of ionic liquid and its concentration. Overall, the research led to publication of 10 peer-reviewed research articles and several presentations at national conferences. We are also in the process of developing additional manuscripts based on the research carried out as a part of this project. Two graduate students and two postdoctoral researchers were supported on the funding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.

54 ENVIRONMENTAL SCIENCES↗

Modular Autonomous Experimentation for Biological Applications

The Modular Autonomous Research System (MARS) was created to address a key challenge in scientific discovery: experiments are often slow, require significant manual labor, and generate data that is not easily integrated across different tools. This limits how quickly scientists can explore new materials, processes, and chemical reactions. Our motivation was to design a system that makes research faster, more reliable, and adaptable by combining automation with artificial intelligence. By doing so, we aimed to reduce human error, accelerate discovery, and allow researchers to quickly test many possibilities that would otherwise take months or years. Our approach was to build a flexible platform that connects laboratory robots, measurement instruments, and a central data system, all guided by artificial intelligence. MARS integrates liquid handling robots, robotic arms, and plate readers with an intelligent decision-making system that chooses the most informative experiments to run next. This creates a closed loop where experiments are performed automatically, the data is analyzed in real time, and new conditions are immediately tested. Through this work, we demonstrated that MARS can carry out multiple experiments with little or no human intervention, adapt to different scientific problems, and handle uncertain or noisy measurements in a robust way. The results show that modular and intelligent automation can significantly accelerate the pace of discovery, providing a model for future self-driving laboratories. This approach addresses the growing scientific need for adaptable, data-driven research platforms that can keep up with the complexity and scale of modern science.

59 BASIC BIOLOGICAL SCIENCES↗

Cross-facility science with the Superfacility Project at LBNL

As data sets from DOE user science facilities grow in both size and complexity there is an urgent need for new capabilities to transfer, analyze and manage the data underlying scientific discoveries. LBNL's Superfacility project brings together experimental and observational research instruments with computational and network facilities at the National Energy Research Scientific Computing Center (NERSC) and the Energy Sciences Network (ESnet) with the goal of enabling user science. Here, we report on recent innovations in the Superfacility project, including advanced data management, API-based automation, real-Time interactive user interfaces, and supported infrastructure for 'edge' services.

Enders, B↗

SCALE 6.2.4 Validation: Radiation Shielding

For safe and reliable use of computer codes by the community, accuracy must be clearly evaluated. In particular, the nuclear reactor engineering and licensing field needs accurate tools for radiation shielding modeling. Monaco with Automated Variance Reduction using Importance Calculations (MAVRIC) is one such tool, with built-in variance reduction methods distributed within the SCALE code, and its validity is demonstrated in this report for the released version 6.2.4. Representative benchmarks corresponding to shielding analysis are selected for the validation study. Typical experimental results analyzed from those benchmarks include neutron fluxes, detector count rates, detector energy response functions, neutron and gamma doses, foil neutron activation rates and activities, neutron leakage fluxes, and skyshine dose rates. Thousands of points of comparison between experiment and calculation are presented in this work. Other than rare outliers typically explained by either a lack of information or large uncertainties in the experiment conditions, material, or dimensions, MAVRIC agrees well with the experiment results. MAVRIC is also compared to Monte Carlo N-Particle (MCNP) calculations when available, and both codes generally produce good agreements within estimated uncertainties. The selected benchmarks are obtained from reliable sources such as the International Criticality Safety Benchmark Evaluation Project Handbook (ICSBEP Handbook), the Shielding Integral Benchmark Archive & Database (SINBAD), and other shielding validation work found in the literature. Additional datapoints and benchmarks will be added to future versions of this report to incrementally expand the shielding validation suite incrementally.

61 RADIATION PROTECTION AND DOSIMETRY↗

Development of a deep learning based automated data analysis for step-filter x-ray spectrometers in support of high-repetition rate short-pulse laser-driven acceleration experiments

We present a deep learning based framework for real-time analysis of a differential filter based x-ray spectrometer that is common on short-pulse laser experiments. The analysis framework was trained with a large repository of synthetic data to retrieve key experimental metrics, such as slope temperature. With traditional analysis methods, these quantities would have to be extracted from data using a time-intensive and manual analysis. Furthermore, this framework was developed for a specific diagnostic, but may be applicable to a wide variety of diagnostics common to laser experiments and thus will be especially crucial to the development of high-repetition rate (HRR) diagnostics for HRR laser systems that are coming online.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Empowering Scientific Discovery Through Computing at the Advanced Photon Source

This paper explores the challenges and solutions for managing and processing the vast amount of data generated by the Advanced Photon Source (APS), a synchrotron light source facility producing ultra-bright x-rays for diverse scientific domains. With 68 experimental beamlines covering materials research, biology, and more, the APS serves a wide user base across academia, government, and industry. The ongoing upgrade of the APS storage ring and installation of new instruments will amplify data generation and processing demands. This paper discusses the approach to address these demands through automated data processing using standardized workflows that produce faster scientific insights. The APS Data Management System coordinates various data related tasks to manage storage, data transfer, metadata cataloging, data processing, and interfaces with tools provided by Globus. Through integration with the Argonne Leadership Computing Facility (ALCF), APS users can efficiently access high-performance computing resources. Standardized workflows have led to reduced computational burdens on scientists and greater accessibility of high performance computing resources. We demonstrate how standardization and collaboration enable scientists to rapidly convert raw data into meaningful scientific results, establishing a streamlined path from data collection to analysis and ultimately to publication.

Parraga, Hannah↗

Alkaline-SDS cell lysis of microbes with acetone protein precipitation for proteomic sample preparation in 96-well plate format

Plate-based proteomic sample preparation offers a solution to the large sample throughput demands in the biotechnology field where hundreds or thousands of engineered microbes are constructed for testing is routine. Meanwhile, sample preparation methods that work efficiently on broader microbial groups are desirable for new applications of proteomics in other fields, such as microbial communities. Here, we detail a step-by-step protocol that consists of cell lysis in an alkaline chemical buffer (NaOH/SDS) followed by protein precipitation with high-ionic strength acetone in 96-well format. The protocol works for a broad range of microbes ( e . g ., Gram-negative bacteria, Gram-positive bacteria, non-filamentous fungi) and the resulting proteins are ready for tryptic digestion for bottom-up quantitative proteomic analysis without the need for desalting column cleanup. The yield of protein using this protocol increases linearly with respect to the amount of starting biomass from 0.5–2.0 OD*mL of cells. By using a bench-top automated liquid dispenser, a cost-effective and environmentally-friendly option to eliminating pipette tips and reducing reagent waste, the protocol takes approximately 30 minutes to extract protein from 96 samples. Tests on mock mixtures showed expected results that the biomass composition structure is in close agreement with the experimental design. Lastly, we applied the protocol for the composition analysis of a synthetic community of environmental isolates grown on two different media. This protocol has been developed to facilitate rapid, low-variance sample preparation of hundreds of samples and allow flexibility for future protocol development.

59 BASIC BIOLOGICAL SCIENCES↗