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Automated Quantitative Analysis of Extended Irradiation Defects - Dislocations, Voids and Precipitates in Neutron Irradiated HT-9 Steel

Structural alloys that make up the core components of nuclear reactors are exposed to radiation that can substantially alter the microstructure and mechanical properties of the material. Irradiation can cause the formation of extended defects including dislocation line and loops, voids and various types of precipitates. To understand the irradiation effects, it is critical to characterize these defects individually and collectively to quantify how they evolve throughout irradiation stages. Transmission electron microscopy (TEM) is a standard tool for providing extensive size, number density and spatial distribution of extended irradiation defects, however, manual measurement of defect size and number density requires time-intensive effort to analyze enough defects that provide a statistically meaningful result and are prone to errors of subjectivity. In this work, we developed a set of MATLAB algorithms offering robust and automated identification and quantification of extended irradiation defects like dislocation lines, voids and precipitates commonly observed in neutron irradiated cladding alloys [1]. Using a neutron-irradiated HT-9 martensitic alloy irradiated at 412°C to 111.8 dpa, we demonstrate the capability of these algorithms for quantitative defect analysis. Figure 1 presents defect images of the HT-9 using an advanced diffraction contrast imaging scanning transmission electron microscopy (DCI STEM) that suppresses bend contours and provides better defect contrast compared to conventional TEM [2]. The first step of defect analysis is defect identification, a process that can be digitally achieved by contrast thresholding (for simple defect contrast) and by machine learning computer vision for defect semantic segmentation [3]. Here, labeled binary defect images (Figures 2a and 2c) were used. For dislocation density quantification, we employed an optimized circular-grid intersection method first introduced by Dr. John Steeds [4]. This method is shown in Figures 2a and 2b, where the number of intersections of dislocation lines with circular traces was measured. This produces an unbiased sampling of dislocation lines, regardless of their orientation. This process was optimized with automated digital intersection number and grid length registration. Interestingly, it was found that a relatively large number of circles in a set circular gird is was needed to produce an invariant result (Figure 2b), with a low systematic measurement error. This demonstrates the main advantage of computer-based defect analysis, in performing repetitive operations quickly with a reduced systematic error. For the quantitative analysis of voids and precipitates a challenge encountered with automated defect analysis is feature overlap, particularly when the density of voids/precipitates is high. To mitigate this problem, as shown in Figure 2d, we modified the popular circular Hough transformation and treated ‘circular shape’ as the particle descriptor for voids/precipitates, efficiently resolving the overlapping particles. In summary, this automated digital quantification together with machine learning enabled defect identification [3] opens new opportunities for standardizing the characterization workflow for quantitative analysis of extended irradiation defects.

Sainju, Rajat↗

Embedded Sensor Development in Metallic Structures for the Transformational Challenge Reactor

The ability to make minimally intrusive measurements of process conditions has tremendous potential for improving system performance and control in applications such as nuclear power generation. Towards this end, emerging and evolving advanced manufacturing methods, such as additive manufacturing, present new opportunities for more seamlessly integrating sensing with structure. This technical report summarizes the progress of work performed to assess the feasibility of embedding commercial off-the-shelf (COTS) sensors in a metallic reactor core using advanced manufacturing methods. The progress of four research and development tasks are documented: 1) A survey of COTS sensors for nuclear applications that are candidates for embedded fabrication, 2) Development of a conceptual framework for investigating the feasibility of sensor embedment, 3) Definition of structural geometries and other characteristics that will represent compelling proof-of-concept, and 4) Preliminary prototyping of embedded sensors. For the purposes of this initial study, nuclear grade K-type thermocouples were selected for investigation of embedment methodologies. This sensor was selected as an initial candidate because it represents one of the simplest sensor configurations that can provide useful process information. A selective laser melting (SLM) additive manufacturing process was used to fabricate structures with complexity representative of the core design of the transformational challenge reactor (TCR) and methods were developed to embed a thermocouple with a complex two-dimensional routing path. There are many challenges associated with embedding sensors during the additive manufacturing process including securing the sensor in the structure, relocating the part in the additive machine if using a “pick and place” sensor placement method, mitigating the potential for powder contamination, optimizing energy deposition parameters to build as closely as possible around the sensor path and improve structural integrity of the part, and tuning energy deposition to mitigate thermally induced warpage of the sensor and part as well as potential for damaging the sensing device. Preliminary results indicate that it is feasible to integrate the sensor while minimally compromising the structural integrity of the part and preserving sensor performance. This first phase of this work focused on developing a workflow for embedding sensors and controlling energy deposition during the additive manufacturing process to better understand the build characteristics around the sensor. Future work will perform more in-depth characterization of prototype parts using X-ray computed tomography and scanning electron microscopy to better understand fabricated structures, performance testing of embedded sensors in high temperature environments, adding new embedded measurement modalities, embedding devices with dissimilar materials in contact with additive powders, and the development of methods for embedding sensors with three-dimensional routing paths.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Revealing multiscale competing processes in the solid-state synthesis of single-crystalline layered oxide positive electrodes

Solid-state synthesis involves a web of coupled chemical reactions and physical changes that unfold across multiple scales. Efforts to fine-tune its parameters have historically followed heuristic, trial-driven workflows that demand significant time and resources. In this study, we aimed to open this black box by employing multiscale in situ synchrotron imaging and diffraction. Using LiNi 0.5 Mn 0.3 Co 0.2 O 2 battery positive electrode material as a model system and Ba-based sintering aids, we reveal dopant segregation, intergranular mass transport, and porosity evolution as key drivers of single-crystalline particle formation. Notably, we uncovered a dynamic competition between particle-level grain coalescence and atomic-scale cation disordering, both of which are thermally activated yet have opposing impacts on battery performance. These findings highlight the coupled, multiscale nature of structure development and offer a mechanistic basis for optimizing the solid-state synthesis process. This framework provides a path toward more controlled, efficient, and scalable production of high-performance battery positive electrode materials.

36 MATERIALS SCIENCE↗

Multiphysics Demonstration of Temperature-Driven Assembly Bowing in SFRs using MOOSE-Based Codes

Core bowing is an important passive safety mechanism in liquid metal cooled fast reactors. When the core restraint system is properly designed, temperature and flux gradients influence assemblies in the core to bow into less reactive configurations during accident scenarios, resulting in negative reactivity feedback. Prediction of core bowing involves complex interplay of radiation transport, impacts of fluid flow and heat transfer on duct temperature, and mechanical responses to the induced temperature and flux gradients. Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program [1], an integrated multiphysics approach is being developed to model the core bowing phenomena in liquid metal-cooled fast reactors with the Multiphysics Object Oriented Simulation Environment (MOOSE) [2]. In this methodology, the MOOSE-based reactor physics code Griffin [3] will solve the neutron transport equation and determine the power distribution. With the detailed power distribution from Griffin, the subchannel analysis codes MOOSE-Subchannel [4] and Pronghorn [5] are utilized to calculate the assembly temperature distribution. MOOSE’s Solid Mechanics [6] and Contact [7] Modules are leveraged to calculate the thermal expansion and duct bowing displacement with the duct wall temperature from thermal hydraulics calculation. In this work, an initial one-way coupling demonstration of the integrated multiphysics approach has been performed on a seven-assembly problem based on the sodium-cooled fast reactor ABR-1000 design [8]. The neutronics calculation with Griffin is not yet involved in the current simulation. MOOSE-Subchannel and Pronghorn evaluate fluid and solid temperature based on a fixed power distribution. In addition, one-way coupling is utilized in this coupled calculation, via Pronghorn passing the duct temperature data to the MOOSE Solid Mechanics calculation. An assessment of the Solid Mechanics module was performed in parallel to verify duct bowing behavior with duct-to-duct contact phenomenon [9]. The displacement from MOOSE Solid Mechanics is not yet transferred back and utilized in the Pronghorn and MOOSE-Subchannel calculation. This model will be available on the National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB) repository [10]. Future stages of this work will involve solving problems of increasing complexity as well as adding more physics (e.g. reactor physics) to the integrated workflow to reach the end goal of modeling the core bowing phenomenon with an integrated multiphysics workflow.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Charged Wellbore Casing Controlled Source Electromagnetics (CWC-CSEM) for Reservoir Imaging and Monitoring (Final report)

This project addresses the needs of the U.S. Department of Energy (DOE) to develop advanced monitoring technologies and protocols to track the fate of subsurface carbon dioxide (CO2) plumes for carbon storage. Specifically, the project seeks to develop and test a unique and novel system of technologies consisting of electromagnetic data acquisition, coupled multiphysics imaging, and reservoir model enhancement to understand the migration and long-term distribution of CO2 in the subsurface. The overarching objective is to develop an integrated approach for long term monitoring of carbon storage. The two main components of the project include the methodology development and the test of the method at a field site. The methodology component consists of 1) developing the field procedure and protocol for collecting time-lapse controlled-source electromagnetic (CSEM) data with source electric current injected into the subsurface through wellbore casings; 2) building of background 3D electrical conductivity utilizing multiple sources of data such as supplemental surface transient EM (TEM) surveys, well-logs, and seismic structural information, for enhancing CSEM signal from reservoir depths; and 3) coupled multiphysics simulations and inversion of CSEM data constrained by production data and by structural information from seismic imaging of the reservoir and overlying formations. The testing component used the field site of Bell Creek Oil Field, which served both as a field laboratory for the method development as well as a test site to evaluate the CSEM signal strengths and the methodology developed in this research project. We have accomplished all the proposed tasks and developed the methodology as planned. These include the procedure for time-lapse CSEM data acquisition, data processing techniques, integration with 3D conductivity model building, fast reservoir simulation for history matching using machine learning, and interpreting CSEM data with coupling to the reservoir modeling. Collectively, the outcome of these tasks form a coherent workflow that can be applied to monitor dedicated carbon storage in saline reservoirs. The testing component evaluated the applicability and limitations of the method, and concluded that the method would be ideal for monitoring dedicated carbon storage sites utilizing saline reservoirs.

54 ENVIRONMENTAL SCIENCES↗

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗

Field and Model Data Associated with the Manuscript “Drivers of Streamflow Intermittency in Humid Regions: 1. Evaluating Above- and Below-ground Controls of Flow Persistence in a Forested Catchment”

This package contains field data, modeling files, and scripts supporting the investigation of the drivers of streamflow intermittency in a forested catchment. It includes the field data collected from electrical resistivity tomography (ERT) surveys, ground penetrating radar (GPR), continuous self-potential (SP) monitoring, electromagnetic (EM) imaging, groundwater and stilling well. In addition, it contains the data and results of the coupled water- and electrical-flow model developed using the COMSOL Multiphysics and Advanced Terrestrial Simulator (ATS), as well as software files and Jupyter notebooks used to process the data and generate figures in the manuscript submitted for peer review. The data archive is organized in the following directories: 1) Climate Includes hourly precipitation and daily evapotranspiration time series (2024 – 2025) provided as CSV files, alongside a text file detailing dataset units. 2) Coupled_model Contains two subfolders: Synthetic and Field_Application subfolder. Synthetic subfolder contains the ATS XML input script (can be opened using any code editor) for the four synthetic hydrological cases tested (Connected and gaining, Connected and losing, Disconnected and losing, and dry stream). It also includes other experimental cases to test the influence of precipitation and concentration gradient. For each synthetic case, the flow model simulation is executed using the ATS XML scripts and the included Python script (generate_data_set.py) to convert ATS output to COMSOL-ready input. COMSOL Multiphysics template (.mph can be opened with the commercial software COMSOL and requires a license) is executed using the ATS output data to simulate the potential field. It also includes the Synthetic_model_plot.ipynb (can be opened using any code editor) to visualize the SP result and generate manuscript figures. The data subfolder contains mesh files to run both the ATS (.exo and .stl files can be viewed using Paraview; .h5 files can be opened using HDFView software and h5py Python package) and COMSOL models. Field_Application subfolder contains two subfolders: ES_MDA_inversion and Final_Model. ES_MDA_inversion contains the Python script (.py can be opened using any code editor) and SP observation data used to run the Ensemble Smoother with Multiple Data Assimilation (ES-MDA) inversion sequence to get the optimal model parameters. The Final_model subfolder contains the ATS XML input scripts, data files, output data for the two SP sites. The same workflow steps outlined for the Synthetic subfolder apply here. It also contains the Jupyter notebook (Plot_final_calib.ipynb) to visualize the results of the modeled SP, stream-groundwater exchange and moisture content. 3) Discharge Includes the electrical conductivity (EC) time series (provided as CSV files) from salt slug injections. It also includes the Jupyter notebook (Discharge_process.ipynyb) used to estimate discharge. All discharge measurements collated into rating_curve_processed.csv 4) EM Contains the CSV file of the EM data from the DUALEM-42, including spatial coordinates (x, y, z), apparent conductivity, and in-phase measurements at 2 m coil separations for horizontal coplanar (HCP) and perpendicular (PRP) geometries. 5) ERT Contains raw resistivity data (provided as CSV files), spatial location of each of the electrodes (provided as CSV files), and files used for the resistivity inversion (.resipy can be opened with the open-source ResIPy software). 6) GPR Includes GPR field datasets collected at 100 MHz and 250 MHz antenna frequencies, along with the processing/interpretation project file (GPR_process.gpz can be viewed using EKKO_Project 6, a commercial software by Sensors & Software that requires a license). 7) Slug_test Includes the slug test data at all the groundwater wells provided as CSV files, as well as the Jupyter notebook (Slug_test.ipynb) for calculating hydraulic conductivity. 8) SP Contains the SP data collected in field at the two SP sites (one in the perennial reach and the other in the intermittent reach), provided as DAT files. 9) Well_data Contains two subfolders: 1) Raw, which provides unprocessed pressure, electrical conductivity and temperature timeseries downloaded from the loggers in all the groundwater and stilling wells, and 2) Processed, which contains sorted, QA/QC timeseries data for each well. The data archive also contains data_process.ipynb, a Jupyter notebook used for field data analysis and generating figures (plotting well, SP, climate, and discharge data, as well as calculating head gradient at sites with nested groundwater wells). It also includes DTW.ipynb, a Jupyter notebook containing the code for the dynamic time warping (DTW) with sliding window to evaluate SP signal synchronicity.

ATS↗

Evaluation of the Effect of Burnup Acceleration on UO 2 Microstructure Evolution

Accelerated fuel qualification (AFQ) is a methodology by which new nuclear fuels are developed in an accelerated time frame compared with historical fuel qualification approaches. AFQ generally relies on high-fidelity physics-based modeling and simulation tools to adequately describe fuel performance as well as on revolutionary methods to accelerate burnup accumulation and collect relevant data more quickly. This report summarizes the use of advanced fuel modeling and simulation tools to evaluate microstructures from commercially irradiated fuel and microstructures from proposed MiniFuel irradiations, in which burnup accumulation is accelerated while prototypic temperature conditions are maintained. In this milestone, we used the mesoscale fuel performance code MARMOT to model the evolution of irradiated UO 2 microstructures and their potential restructuring at high burnup. The simulation conditions were informed by BISON models of both commercially irradiated fuel and MiniFuel. A first set of simulations investigated the recrystallization behavior of fully dense microstructures and showed full recrystallization at burnups as low as 52 MWd/kgU at 950°C. However, these simulations did not account for the presence of fission gas bubbles (predicted by BISON). Therefore, a second set of simulations including fission gas bubbles was performed and indicated that at the lowest temperature considered (650°C), the porous UO 2 microstructures have the highest total Gibbs free energies and are likely to recrystallize earlier than higher temperature cases (800 and 950°C), which agrees with high-burnup fuel characterization data. The results also showed that at lower temperature (650°C), the total free energies of the PWR fuel and MiniFuel microstructures are not significantly different. However, at the highest temperature (950°C), MiniFuel microstructures have a lower free energy than that of the PWR fuel microstructure. The competing effects between the temperature-dependent grain nucleation rate and the reduction of the free energy of the microstructure at higher temperature as a result of diffusion indicated that restructuring may occur at even higher temperatures than those considered in this study. In addition to the microstructure evolution modeling efforts, the burnup gradient across a single fuel specimen was also considered. This evaluation was for the VXF-15 position of the High Flux Isotope Reactor (HFIR) using the code suite HFIRCON, which was developed to automate the workflow for evaluating targets and fuel as they are irradiated in HFIR. The burnup gradient evaluation showed a dependence on both the axial and radial locations within the specimen, with a maximum difference of 1.7 between the inner and outermost radial layers. This relationship was further supported by considering the fission product speciation with respect to location within the specimen, which showed a higher concentration of 239 Pu, 240 Pu, and 241 Pu on the outer radial locations of the specimen than the center. The findings of the burnup and speciation evaluation show that some amount of self-shielding is occurring in the specimen when irradiated in the high-flux environment of HFIR; however, this impact is more pronounced for natural uranium when compared to 6% enrichment due to the higher ratio of 238 U in the specimen. Further analyses are required to understand the sensitivity of this gradient to spatial mesh and enrichment of the specimen.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Improving Subsurface Stress Characterization for Carbon Dioxide Storage Projects by Incorporating Machine Learning Techniques

The overall objective of this project is to develop a framework for reliable characterization and prediction of the state of stress in the overburden and underburden (including the basement) in CO 2 storage reservoirs using machine learning and integrated geomechanics and geophysical methods. Specifically, we propose to develop workflow encompassing of technologies and/or methods to predict stress and pressure changes due to CO 2 injection in an active tertiary recovery site and their impacts on subtle fault activation, fractures and occurrence of microseismic events and compare responses to field observations. In this project, we anticipate using dataset from the Farnsworth field Unit (FWU) which is operated by Purdure Petroleum. A novel elastic-waveform VSP inversion technique will be used to estimate high-resolution spatial and temporal changes of elastic moduli in CO 2 storage reservoirs, which will be combined with velocity-stress relationship derived from laboratory tests to obtain subsurface pressure and stress. Clustered microseismic data will be jointly inverted for improved focal mechanisms. Least-squares reverse-time migration of microseismic waveform data will be performed to directly image fracture/fault zones. Additionally, a deep neural network machine learning technique with convolutional and recurrent layers will be used for learning the spectro-temporal structures in microseismic waveforms. The results of this geotechnical data analysis will be integrated to develop a high-resolution 3D mechanical earth model extending from the overburden sealing formations to the underburden including the basement. Mechanical properties will be derived through integration of mechanical logs, tests, available results from chemo-mechanical laboratory tests, and elastic inversion of seismic data using a combination of Bayesian and stochastic methods as well as machine learning technique. Failure features (faults/fractures) will be represented and/or modeled based on seismic and core data analysis. A transient hydrodynamic-geomechanical model will be developed through coupling with the calibrated FWU reservoir simulation model. The full physics coupled model will be used to train a reduced order proxy model using machine learning algorithm for estimating stress which will then be used with appropriate constitutive relationships and forward seismological models to simulate pressure changes and induced microseismicity. An advanced optimization framework will be developed to perform a history match to minimize error between field observations and simulated. The history matched proxy model will be verified against the full-physics equivalent. The field observations that will be used in the coupled model calibration process include pressure/stress inverted from VSP, moment magnitude from microseismic analysis, real time downhole pressure measurements, production and injection data. Parameter sensitivity and uncertainty analysis will be performed to characterize the impact of model parameter uncertainty on stress estimates. The proposed project will have significant impact on future field implementation of the proposed technology. Because the project field site is an ongoing CO 2 EOR development, the value of the new technology will be demonstrated in an operational context and evaluated as a viable risk mitigation strategy. Cost/benefit will be evaluated together with the various commercial incentives for CO 2 sequestration available to oil and gas operators. The extensive available dataset and ongoing data acquisition under the SWP Phase III work plan provides flexibility for investigation of multiple approaches and reduces technical risk.

58 GEOSCIENCES↗

Path Toward a Unifid Geometry for Radiation Transport

The Direct Accelerated Geometry for Radiation Analysis and Design (DAGRAD) element of the RadWorks Project under Advanced Exploration Systems (AES) within the Space Technology Mission Directorate (STMD) of NASA will enable new designs and concepts of operation for radiation risk assessment, mitigation and protection. This element is designed to produce a solution that will allow NASA to calculate the transport of space radiation through complex computer-aided design (CAD) models using the state-of-the-art analytic and Monte Carlo radiation transport codes. Due to the inherent hazard of astronaut and spacecraft exposure to ionizing radiation in low-Earth orbit (LEO) or in deep space, risk analyses must be performed for all crew vehicles and habitats. Incorporating these analyses into the design process can minimize the mass needed solely for radiation protection. Transport of the radiation fields as they pass through shielding and body materials can be simulated using Monte Carlo techniques or described by the Boltzmann equation, which is obtained by balancing changes in particle fluxes as they traverse a small volume of material with the gains and losses caused by atomic and nuclear collisions. Deterministic codes that solve the Boltzmann transport equation, such as HZETRN [high charge and energy transport code developed by NASA Langley Research Center (LaRC)], are generally computationally faster than Monte Carlo codes such as FLUKA, GEANT4, MCNP(X) or PHITS; however, they are currently limited to transport in one dimension, which poorly represents the secondary light ion and neutron radiation fields. NASA currently uses HZETRN space radiation transport software, both because it is computationally efficient and because proven methods have been developed for using this software to analyze complex geometries. Although Monte Carlo codes describe the relevant physics in a fully three-dimensional manner, their computational costs have thus far prevented their widespread use for analysis of complex CAD models, leading to the creation and maintenance of toolkit-specific simplistic geometry models. The work presented here builds on the Direct Accelerated Geometry Monte Carlo (DAGMC) toolkit developed for use with the Monte Carlo N-Particle (MCNP) transport code. The workflow for achieving radiation transport on CAD models using MCNP and FLUKA has been demonstrated and the results of analyses on realistic spacecraft/habitats will be presented. Future work is planned that will further automate this process and enable the use of multiple radiation transport codes on identical geometry models imported from CAD. This effort will enhance the modeling tools used by NASA to accurately evaluate the astronaut space radiation risk and accurately determine the protection provided by as-designed exploration mission vehicles and habitats

Lee, Kerry↗

The high level trigger and express data production at STAR

To meet the demands of the Beam Energy Scan phase-II (BES-II) program, the STAR experiment at the Relativistic Heavy Ion Collider (RHIC) developed a dual real-time framework consisting of a High Level Trigger (HLT) and an Express Data Production system (xProduction). The HLT operates online within the Data Acquisition (DAQ) chain on a dedicated multi-core CPU cluster with the option to offload compute-intensive kernels to Xeon Phi coprocessors. It uses parallelized algorithms, such as the Cellular Automaton (CA) Track Finder, to perform rapid tracking, vertexing, and event filtering. This allows it to select events of interest in real time and provide immediate feedback on detector and beam conditions. In contrast, the xProduction workflow runs concurrently and independently of the DAQ loop. It applies near offline-quality calibration and reconstruction within hours of data collection. The xProduction input is the express data stream, whose content can be enriched by HLT trigger/priority selections under DAQ/HLT resource constraints, and it uses the STAR calibration/conditions framework, incorporating online calibration/QA information when available. This enables early preliminary physics analysis, including the reconstruction of rare signals, such as hyperons and hypernuclei. It also provides collaboration-wide access to analysis-ready datasets. Together, the HLT and xProduction systems form a complementary architecture: the HLT performs online event selection while the xProduction chain delivers high-quality results within a short amount of time. This integrated framework has enabled the prompt reconstruction of the $^5_Λ$ He hypernucleus with high statistical significance and the efficient processing of hundreds of millions of heavy-ion collision events. In conclusion, its demonstrated scalability and robustness establish a model for future high-luminosity experiments requiring both online event filtering and rapid access to analysis-quality data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Boosting Big National Lab Data

Introduction: Big data. Love it or hate it, solving the world’s most intractable problems requires the ability to make sense of huge and complex sets of data and do it quickly. Speeding up the process – from hours to minutes or from weeks to days – is key to our success. One major source of such big data are physical experiments. As many will know, these physical experiments are commonly used to solve challenges in fields such as energy security, manufacturing, medicine, pharmacology, environmental protection and national security. Experiments use different instruments and sensor types to research for example the validity of new drugs, the base cause for diseases, more efficient energy sources, new materials for every day goods, effective methods for environmental cleanup, the optimal ingredients composition for chocolate or determine how to preserve valuable antics. This is done by experimentally determining the structure, properties and processes that govern biological systems, chemical processes and materials. The speed and quality at which we can acquire new insights from experiments directly influences the rate of scientific progress, industrial innovation and competitiveness. And gaining new groundbreaking insights, faster, is key to the economic success of our nations. Recent years have seen incredible advances in sensor technologies, from house size detector systems in large experiments such as the Large Hadron Collider and the ‘Eye of Gaia’ billion pixel camera detector to high throughput genome sequencing. These developments have led to an exponential increase in data volumes, rates and variety produced by instruments used for experimental work. This increase is coinciding with a need to analyze the experimental results at the time they are collected. This speed is required to optimize the data taking and quality, and also to enable new adaptive experiments, where the sample is manipulated as it is observed, e.g. a substance is injected into a tissue sample and the gradual effect is observed as more of the substance is injected, providing better insights into the natural processes that are occurring, as well as result driven sampling adjustment to capture particularly interesting features --- as they emerge. The Department of Energy’s Pacific Northwest National Laboratory (PNNL) is recognized for it’s expertise in the development of new measurement techniques and their application to challenges of national importance. So it was obvious to us to address the need for in-situ analysis of large scale experimental data. We have a wide range of experimental instruments on site, in facilities such as DOE’s national scientific user facility, the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). Commonly, scientists would create an individual analysis pipeline for each of those instruments; but even the same type of instrument would not necessarily share the same analysis tools. With the rapid increase of data volumes and rates we were facing two key challenges: how to bring a wider set of capabilities to bear to achieve in-situ analysis, and how to do so across a wide range of heterogeneous instruments at affordable costs and in a reasonable timeframe. We decided to take an unconventional approach to the problem, rather than developing customized, one-off solutions for specific instruments we wanted to explore if a more common solution could be found that would go beyond shared, basic infrastructures such as data movement and workflow engines.

97 MATHEMATICS AND COMPUTING↗

NASA GRC ICME Schema for Materials Data Management: An Executive Summary

Integrated Computational Materials Engineering (ICME) has received a growing emphasis in attention due its potential impact on rapid material design, reduction in cost and time to market for new applications, and the promise of ‘fit-for-purpose’ materials coupled with recent advances in high performance computing and material characterization tools. However, for an organization to implement ICME practices for material discovery and design, a series of both technical and cultural challenges must be overcome to foster an environment that enables efficient, traceable, and predictive multiscale simulations of material behavior to enable virtual design of materials. In 2016, NASA sponsored a 2040 Vision study to define the potential 25-year future state required for integrated multiscale modeling of materials and systems to improve both the associated time and cost for aerospace and aeronautical innovation. The study envisions a cyber-physical-social ecosystem of experimentally validated computational models, tools, and techniques, along with the associated digital tapestry, that can enable rapid, optimized, ‘fit-for-purpose’ design of materials, components, and systems. A key requirement for such an ecosystem is the development of a robust information management system for materials across their full lifecycle, including material pedigree, experimental (real) and virtual (simulation) data, developed material models, and the implementation of models in engineering applications, such that process-structure-property-performance relationships can be established, thereby enabling the virtual design and optimization of materials. Such an information management system must be able to effectively capture: i) material information at each length scale; ii) test data and analysis; iii) associated material models; and iv) material and model deployment in engineering applications. These systems must also provide traceability between experimental and virtual representations of the material to ensure, when appropriate, the material digital twin is maintained. Additionally, this robust material information management system must be able to seamlessly connect with both commercial and an organization’s in-house software tools, be they analysis tools, other material databases, product lifecycle management (PLM) or simulation data management (SDM) tools, etc., such that automation of the design and analysis of a material across multiple length scales is possible. In this paper, an executive summary of the NASA GRC ICME Schema for materials information management is presented. The database best practices and schema design philosophy specifically for ICME materials data management and an overview description of each element in the schema is given, along with its associated role in an ICME workflow. Additionally, auxiliary tools that interact with the database and provide judicious automation with regards to importing, exporting, and analyzing materials data are presented. Such tools are critical to an ICME ecosystem, not only for their role in enabling optimization, but also in relieving users of tedious manual tasks, thus helping to promote adoption and combat the cultural challenges organizations face in enabling ICME.

Materials↗

The Acoustic Emission signal acquired by the microphones placed in the CABRI test device along the fourteen last R.I.A. experiments: an example of reproducible research in nuclear science

The CABRI facility is an experimental nuclear reactor of the French Atomic Energy Commission. It is located at the Cadarache Research Centre in southern France and it is designed to act as a support to the French nuclear infrastructure. The purpose of the new testing programme termed, 'CABRI International Programme' (CIP) is to study the behaviour of PWR-type fuel rods at high burnup, equipped with an 'advanced' cladding, under Reactivity Initiated Accident (RIA) conditions (such as the scenario of a control rod ejection). Within the framework of this programme, piloted and funded by the French Institute of Nuclear Radioprotection and Safety (IRSN), ten tests are to be conducted with a frequency of two tests per year. The LPRE laboratory of the CEA which is in charge of the Preparation, realisation and breakdown of the test results studies the possibility to set up a new test analysis based on the processing of signals coming from sensors placed within the test equipment. During the experimental phase, the behaviour of the fuel element generates acoustic waves which can be detected by two microphones placed upstream and downstream of the test device. Studies showed the interest to realize temporal and spectral analyses on these signals by showing the existence of signatures which can be correlated with physical phenomena as the rod failure or the test shutdown (i.e. scram). The work presented in this article results from the will to consolidate these studies. Since the main phenomenon to be tracked is the fuel rod failure, the aim would be to highlight specific events which would have been precursors of the rod failure in order to use in the future these signals for further interpretation. Such an antecedent works resumption leads to a better understanding of the experimental needs and constitutes a good initial state to prepare the new very fast digital data acquisition systems. Although all the raw data are accessible in the form of text files, analyses and graphics representations were not straightforward to reproduce from the ancient studies since that, on one hand, people who were in charge of the original work left the laboratory and on the other hand because it is not easy when the time passes, even with our own work, to be able to remember the steps of data manipulations and the exact setup: - During the ancient experiments the use of analog data acquisition systems required to digitize tapes to be able to realize computer treatments. That had had for consequence to lose the initial dating. This one must be correctly edited to do temporal comparisons. - Analyses require functions for calculations whose parameters has to be well-known to reach the same results. We thus wished to manage our workflow in the idea that it can be easily reproducible on all the experiments. The object of the work presented in this article was to put in practice this strong bind between the data, treatments and generation of the document in order not to hesitate to do the iteration principle in action. We do not have to be afraid by the data driven analyses. According to the philosophy of the literate programming, the text of the technical document is woven with the computer code that produces all the printed output as tables, graphs for the study eliminating hence the unrealistic cut and paste. This difficulty is not specific to the nuclear domain. For many years, researchers have been worked out solutions to this mundane issue. And, presently, new technologies and high-level programming languages offer us actual answers. We will firstly present the tools applied in our laboratory to implement this workflow, then we will describe the global perception carried out to continue the study of the Acoustic Emission signals recorded by the two microphones during the fourteen last CABRI R.I.A. test.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory

We have recently demonstrated the ability of using self-driving laboratories for AI-driven searches of organic emitters for solid-state lasing devices. Our past workflow featured solubility challenges for such large molecular moieties. In this next-generation study, we return to the drawing board to explore a family of com-pounds that are much solution processable and composed of a set of electronic cores that provide a broader color response. Out of 252 potential candidates,and with guidance from DFT calculations, we selectively perform a compre-hensive study exploring 51 fluorene-based A-B-A type organic laser oligomers, armed with our self-driving lab. The candidates range from simple hydrocarbon molecules to complex hetero atom-mixed molecules. As a result of this study, we highlight diketopyrrolopyrrole and benzodiazole derivatives for their largely red-shifted emissions. Furthermore, we investigate the effect of color change aris-ing from hetero atom permutation, fluorine addition, thiophene coupling, and a combination of fluorine addition and thiophene coupling. Amplified spontaneous emission (ASE) measurements in the solid state further corroborate the lasing potential of selected candidates, reinforcing their suitability for future device applications. The computational study with density functional theory confirms the experimental results.

fluorescence↗

A bespoke model of Arctic river basins based on hillslope delineation: Model Archive

This dataset is a model archive of the paper A bespoke model of Arctic river basins based on hillslope delineation (in prep), which introduces a watershed decomposition and parameterization method for large scale permafrost hydrology simulation. With this dataset, this study aims to address the research question: whether a computationally efficient hillslope-based modeling framework can reliably simulate discharge at Arctic river-basin scales. This dataset contains model input and output data for five modeling scenarios at a study site located in the Sagavanirktok River basin. The five modeling scenarios include three modeling cases under temperate conditions using full 3D, decomposed 3D, and decomposed 2D modeling strategies; and two modeling cases under actual Arctic conditions with permafrost using full 3D and decomposed 2D modeling strategies. Simulations were performed using the Advanced Terrestrial Simulator (ATS, v1.6 for three temperate scenarios and v1.5 for two Arctic scenarios), a physics-rich integrated surface–subsurface hydrologic model with cryo-hydrology features. For the three temperate models, simulations were conducted for the period of 10/01/1993 - 09/30/2002; and for the two Arctic models, simulations were conducted for the period of 01/01/1994 - 12/31/2002. To facilitate reproducibility of simulations, all datasets are organized hierarchically. The dataset contains: (1) Mesh files (.exo) for full 3D model, decomposed 3D models, and decomposed 2D models, located in huc/190604020802_gauge15906000/mesh/. Mesh files can be visualized through Paraview or read by Python. (2) Climate forcings (.h5) for full 3D model and decomposed 3D/2D models are located in huc/190604020802_gauge15906000/daymet_onePiece/, and huc/190604020802_gauge15906000/vp_pr_revised_daymet_1980_2006_with_wind/ separately. Accessible by Python. (3) Raw measured gage discharge (.csv) from USGS, located in huc/190604020802_gauge15906000/gaged_basin15906000_discharge_usgs/. Accessible by Python. (4) Delineated subdomain raster (.tif) and shape files (.shp), and the final parameterized results (.npy) for decomposed models, located in huc/190604020802_gauge15906000/data_preprocessed-meshing. Accessible by Python. (5) Temperate models are located in nonpermaf_huc190604020802_gauge15906000/, which includes three cases: decomposed 2D models (inside model_0*-hillslope_*), decomposed 3D models (inside model_1*-subcatchment_*), and full 3D model (inside model_2*-onepiece_*). Two step spin-up results (checkpoint_final.h5) are located in model_*1-*_spinup_steadystate and model_*2-*_spinup_cycle, separately, which are used to initialize real transient models. The input files (.xml) and output results (.dat) of the real transient models are located in model_*3-*_transient/. Especially, for two example hillslope models (ID=-11 and 11), additional h5py files are included in model_03-hillslope_transient/hillslope-11/, model_03-hillslope_transient/hillslope11, model_13-subcatchment_transient/subcatchment-11/, model_13-subcatchment_transient/subcatchment/11, respectively, which are used to plot the saturation figure (Figure 5) in the manuscript. Accessible by Python. (6) Arctic models are located in huc190604020802_gauge15906000/, which includes two cases: decomposed 2D models (inside model_04-hillslope_transient), and full 3D model (inside model_05-onepiece_transient_mannp1_ra). Three step spin-up results (checkpoint_final.h5) are located in model_01-column_freezeup/, model_02-column_spinup/, model_03-hillslope_spinup/, respectively, which are used to initialize real 2D transient hillslope models. The input files (.xml) and output results (.dat) of transient 2D hillslope models are located in model_04-hillslope_transient/. The input files (.xml) and output results (.dat) of the full 3D transient model is located in model_05-onepiece_transient_mannp1_ra/. The full 3D transient model is initialized by model_02-column_spinup/. Accessible by Python. (7) The MOSART routed discharge results (.csv) under Arctic conditions is located in huc190604020802_gauge15906000/MOSART/. Accessible by Python. (8) All Python codes (.py) used to parameterize full 3D model to decomposed 2D models are located in script/. These codes fit with watershed workflow (a watershed delineation tool) v1.4 under the branch gaob/v1.4 from https://github.com/gaobhub/watershed-workflow.git.

EARTH SCIENCE > CRYOSPHERE↗

Strategy to safely enable X-ray computed tomography examination of highly radioactive tristructural isotropic nuclear fuel

Nondestructive post-irradiation examination of nuclear fuels and materials is useful in collecting data to inform commercial licensing of new nuclear concepts. This work details the planning, shielding design, and workflow of an X-ray computed tomography examination of an irradiated AGR-5/6/7 fuel compact with a dose rate of 1318 R/hr on contact from both β and ɤ-ray radiation with 120 R/hr of the dose rate coming exclusively from ɤ-rays. Post-irradiation examination of highly radioactive samples can help reduce the timeframe from conceptualization of novel nuclear concepts to their commercial implementation as not only is less time spent waiting for experiments to decay away to acceptable levels for examinations, but data from these experiments can more quickly inform model efforts and subsequent experiments. While this work represents the hottest radiological sample that has been openly transported and examined at Idaho National Laboratory’s Irradiated Materials Characterization Laboratory to date, it is anticipated that this work and its lessons learned will facilitate future examinations of similar or even more radioactive specimens.

42 - ENGINEERING↗

Extension and Demonstration of NEAMS Multiphysics Tools to Lead-Cooled, Sodium-Cooled, and Molten Salt Fast Reactor Applications

The SHARP toolkit is a high-fidelity reactor simulation tool developed under the U.S. Department of Energy, Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. SHARP toolkit is comprised of the neutronics module PROTEUS thermal hydraulics module Nek5000, and structural mechanics module Diablo. During FY17 and FY18, the PROTEUS and Nek5000 components of SHARP were applied to solve challenging sodium-cooled fast reactor (SFR) problems. In particular, selected hot channel factors (HCF) for a prototype metal-fueled SFR design (the AFR-100) were analyzed in high fidelity, and the “SHARP zooming capability” for SFRs was developed and demonstrated to reduce computational expense for full core problems in cases where detailed data is needed in selected fuel assemblies. After the previous success applying SHARP to challenging SFR problems, the focus in FY19 expanded to additional fast reactor applications: lead cooled fast reactors (LFR), sodium cooled fast reactors (SFR), and fast molten salt reactors (MSR). The specific technical tasks were (1) assessment of hot channel factors for LFR, for which no data currently exists, (2) implementation of a gamma transport capability in the PROTEUS solvers to extend the zooming capability to non-fueled assemblies, (3) demonstration of zooming capability in assemblies of the Versatile Test Reactor (VTR), and (4) development of a new coupled capability for simulating fast MSRs, specifically modeling precursor transport inside and outside the core. The progress on tasks (1) and (3) are discussed primarily in this document. Tasks (2) and (4) are briefly mentioned in this document, and the interested reader is referred to separate reports for detailed information. First-of-a-kind hot channel factor (HCF) estimation for LFR with high fidelity codes (PROTEUS/Nek5000) was successfully demonstrated in this study. Selected HCF were computed and compared with SFR data (AFR-100, EBR-II). The findings confirm that different reactor types, design parameters and uncertainties lead to different HCFs. Careful estimation of HCF for a specific design is necessary to obtain appropriate HCFs. In addition to improvement in HCF accuracy, high fidelity tools generate data to help the designer better understand the mechanism of the impact from these uncertainties. For example, the impact of cladding thickness manufacturing tolerance resulted in non-intuitive effects in the corner pins of the LFR assembly. This procedure of computing HCF using high fidelity models shows promise and flexibility for being repeated for any arbitrary reactor of choice, since these tools are targeted to solve many reactor types and geometries. Progress was made towards extending the previously demonstrated SHARP zooming capability to non-fueled SFR assemblies. In particular, a gamma transport capability was implemented in both high fidelity PROTEUS solvers in order to accurately account for heat deposition caused by gamma particles, which accounts for ~10% of total core power. Neutronics verification cases were carried out for a candidate Versatile Test Reactor (VTR) design using the new gamma transport capability in PROTEUS. Comparisons were made with continuous energy MCNP calculations and shown to agree well. The models for the full core design with heterogeneous control and fuel assemblies is in progress and will be completed in FY20. In the fast molten salt reactor (MSR) domain, a new capability was developed to model the flow of neutron precursors both inside and outside of the core, which impacts the effective delayed neutron fraction of the system. The PROTEUS-SN and PROTEUS-NODAL solvers were coupled to Nek5000 in order to simulate precursor flow. The workflows were demonstrated on test problems. The fast MSR modeling capability was supported under two other work packages, and comprehensive details are included in a separate report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗