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DOE OSTI2026

Integrating Immersive Visualization in Molten-Salt Reactor Waste Management for Experimental Design and Planning

The Molten Salt Reactor (MSR) represents a significant innovation in nuclear technology, offering several operational and safety benefits over traditional solid-fuel reactors. However, MSRs face uncertainties in waste management due to their flexible designs and variable waste compositions. To address these challenges, we propose a visualization platform that illustrates solutions and performance predictions for various waste management strategies, enhancing user experience and improving strategy and communication. Immersive visualizations are widely used in the nuclear industry for training, simulation, and safety enhancement. Our project aims to develop a visualization platform incorporating virtual reality (VR) technologies to illustrate MSR characteristics immediately following reactor shutdown. This immersive simulation will allow users to interact, explore, and understand different waste management strategies. The platform will display MSR reactor characterizations, including nuclide decay, salt solidification, and corrosion, which are crucial for assessing and selecting backend management strategies. Using the Meta Quest 3 VR headset with Unity software, our platform will provide real-scale visualizations, enabling users to experience and evaluate designs and plans as if they were physically present. This user-friendly interface will make complex data accessible and understandable for non-domain experts, aiding in decision-making for MSR waste management. Our proposed visualization workflow can be applied to other nuclear reactors, assisting in the design and planning of waste management strategies.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

The dividends of investing in computational software design: A case study

A significant fraction of computational software for scientific research grows through accretion. In a common scenario, a small group develops a code for a specific purpose. Others find the software useful, so they add to it for their own use. The software grows to the point where its management becomes intractable and scientific results obtained from it become unreliable. This is in stark contrast with a small number of scientific codes that have undergone a design process, be it due to an upfront investment, or when haphazardly grown codes have reset and started again. At a minimum, these codes reduce the time to obtain research results for the communities they serve because individual researchers do not have to develop their own codes. They provide further benefits; the results they produce are more reproducible due to greater scrutiny, leading to better science. One of the more overlooked benefits, which is perhaps of greater significance, is that a well-designed code can expand to serve communities beyond the ones it was designed for. Thus, research communities with similar computational requirements can symbiotically improve computation-based research for each other. In this article, we present a case study of FLASH, a code that was designed and developed for simulating thermonuclear runaways such as novae and type Ia supernovae in astrophysics. Designed to be modular and extensible, users from several diverse research areas have added capabilities to it and adapted it for their own communities. Examples include cosmology, high-energy density physics, core-collapse supernovae, star formation, fluid–structure interactions, and chemical combustion. We give a summary of design features that facilitated the expansion and quantify the effort needed to expand into some of the above-mentioned fields. We also quantify the impact on different communities by mining the database of publications using FLASH, collected by its developers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Estimation of split renal function using different volumetric methods: inter- and intraindividual comparison between MRI and CT

Purpose: This study aims to determine whether contrast-enhanced (CE)-magnetic resonance imaging (MRI) is comparable to CE-computed tomography (CT) for estimation of split renal function (SRF). For this purpose, two different kidney volumetry methods, the renal cortex volumetry (RCV) and modified ellipsoid volume (MELV), are compared for both acquisition types (CT vs. MRI) with regard to accuracy and reliability, subsequently referred to as RCV{sub CT}/RCV{sub MRI} and MELV{sub CT}/MELV{sub MRI}. Methods: This retrospective study included 29 patients (18 men and 11 women; mean age 62.8 ± 12.4 years) who underwent CE-MRI and CE-CT of the abdomen within a period of 3 months. Two independent readers (R1/R2) performed RCV and MELV in all datasets with corresponding semiautomated software tools. RCV was performed with datasets in the arterial phase and MELV in the venous phase. Statistics were calculated using one-way ANOVA, two-tailed Student’s t test, Pearson´s correlation, and Bland–Altman plots with p ≤ 0.05 being considered statistically significant. Results: In all datasets, SRF was almost identical for both volumetry methods with a mean difference of < 1%. Bland–Altman analysis comparing RCV in CT and MRI showed very good agreement for R1/R2. Interreader agreement was strong for RCV{sub CT} and good for RCV{sub MRI} (r = 0.89; r = 0.69). MELV{sub CT/MRI} interreader agreement was only moderate (r = 0.54; r = 0.50) with a high range of values. Intrareader agreement was excellent for all measurements, except MELV{sub MRI} which showed a high mean bias and range of values (RCV{sub CT}: r = 0.93, RCV{sub MRI}: r = 0.98, MELV{sub CT}: r = 0.89, MELV{sub MRI}: r = 0.54). Conclusion: Renal volumetric estimates of SRF are almost as accurate and reliable with CE-MRI as with CE-CT using RCV method. In distinction, the calculation of SRF using MELV was inferior to RCV with respect to accuracy and reliability. Thus, RCV method is recommended to estimate SRF, primarily using CT datasets. However, RCV with MRI datasets for kidney volumetry allows for comparable accuracy and reliability while sparing patients and healthy donors of unnecessary radiation exposure.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale (V.2.0)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore, the resilience challenge for extreme-scale HPC systems requires coordination between various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in future HPC systems, they are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. Therefore, the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance & power efficiency characteristics. Additionally, few implementations of current resilience solutions are portable to newer architectures and software environments that will be deployed on future systems. We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers' understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types. Version 2.0 expands the resilience design pattern classification and catalog to include self-stabilization patterns and reliability, availability and performance models for each structural pattern.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

srlife : A software tool for estimating the life of high temperature concentrating solar receivers. Part II – Ceramic receivers

As Concentrating Solar Power (CSP) technologies aim for higher operating temperatures to enhance efficiency and meet industrial process heat demands, high-temperature metallic materials, including nickel-based superalloys, face challenges in maintaining structural integrity. Advanced ceramics offer a promising alternative due to their superior high-temperature strength. However, accurately assessing the performance of ceramic components requires a fundamentally different approach from that used for metallic components. This Part II of a two-part paper describes the integration of ceramic statistical failure models within srlife – an open-source tool for predicting the life of high-temperature CSP receivers. These models account for the inherent variability in ceramic strength, as well as the effects of subcritical crack growth (SCG) under high temperature cyclic loads. Here, the paper includes an example problem that demonstrate the process of evaluating ceramic receivers using srlife. Part I details the life estimation process for metallic receivers (i.e. creep-fatigue life) along with input and output data structure, thermohydraulic analysis, and structural analysis. The complete tool is available as open-source software at https://github.com/srlife-project/srlife and can be installed via the PyPi package manager (https://pypi.org). By supporting both ceramic and metallic receiver analyses, srlife facilitates fair comparisons between competing metallic and ceramic designs, enabling accurate evaluations of plant efficiency and the economic benefits of ceramic solar receivers and other components.

High temperature ceramic receivers↗

DOE OSTI2015

Challenges and solutions for the analysis of in situ, in crystallo micro-spectrophotometric data

The particular challenge of the analysis of optical absorption and Raman spectroscopic data measured from protein crystals and how the SLS-APE software toolbox supports scientists in dealing with such data is described. Combining macromolecular crystallography with in crystallo micro-spectrophotometry yields valuable complementary information on the sample, including the redox states of metal cofactors, the identification of bound ligands and the onset and strength of undesired photochemistry, also known as radiation damage. However, the analysis and processing of the resulting data differs significantly from the approaches used for solution spectrophotometric data. The varying size and shape of the sample, together with the suboptimal sample environment, the lack of proper reference signals and the general influence of the X-ray beam on the sample have to be considered and carefully corrected for. In the present article, how to characterize and treat these sample-dependent artefacts in a reproducible manner is discussed and the SLS-APEin situ, in crystallo optical spectroscopy data-analysis toolbox is demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

On the Strong Scaling of the Spectral Element Solver Nek5000 on Petascale Systems. In: EASC '16 Proceedings of the Exascale Applications and Software Conference 2016, Article No. 5

The present work is targeted at performing a strong scaling study of the high-order spectral element fluid dynamics solver Nek5000. Prior studies such as [5] indicated a recommendable metric for strong scalability from a theoretical viewpoint, which we test here extensively on three parallel machines with different performance characteristics and interconnect networks, namely Mira (IBM Blue Gene/Q), Beskow (Cray XC40) and Titan (Cray XK7). The test cases considered for the simulations correspond to a turbulent flow in a straight pipe at four different friction Reynolds numbers Reτ = 180, 360, 550 and 1000. Considering the linear model for parallel communication we quantify the machine characteristics in order to better assess the scaling behaviors of the code. Subsequently sampling and profiling tools are used to measure the computation and communication times over a large range of compute cores. We also study the effect of the two coarse grid solvers XXT and AMG on the computational time. Super-linear scaling due to a reduction in cache misses is observed on each computer. The strong scaling limit is attained for roughly 5000-10,000 degrees of freedom per core on Mira, 30,000 - 50,0000 on Beskow, with only a small impact of the problem size for both machines, and ranges between 10,000 and 220,000 depending on the problem size on Titan. This work aims at being a reference for Nek5000 users and also serves as a basis for potential issues to address as the community heads towards exascale supercomputers.

Offermans, Nicolas↗

DOE OSTI2014

A novel approach for evaluation of prostate deformation and associated dosimetric implications in IGRT of the prostate

Purpose: Prostate deformation is assumed to be a secondary correction and is typically ignored in the planning target volume (PTV) margin calculations. This assumption needs to be tested, especially when planning margins are reduced with daily image-guidance. In this study, deformation characteristics of the prostate and seminal vesicles were determined, and the dosimetric impact on treatment plans with different PTV margins was investigated. Methods: Ten prostate cancer patients were retrospectively selected for the study, each with three fiducial markers implanted in the prostate. Two hundred CBCT images were registered to respective planning CT images using a B-spline-based deformable image registration (DIR) software. A manual bony anatomy-based match was first applied based on the alignment of the pelvic bones and fiducial landmarks. DIR was then performed. For each registration, deformation vector fields (DVFs) of the prostate and seminal vesicles (SVs) were quantified using deformation-volume histograms. In addition, prostate rotation was evaluated and compared with prostate deformation. For a patient demonstrating small and large prostate deformations, target coverage degradation was analyzed in each of three treatment plans with PTV margins of 10 mm (6 mm at the prostate/rectum interface), as well as 5, and 3 mm uniformly. Results: Deformation of the prostate was most significant in the anterior direction. Maximum prostate deformation of greater than 10, 5, and 3 mm occurred in 1%, 17%, and 76% of the cases, respectively. Based on DVF-histograms, DVF magnitudes greater than 5 and 3 mm occurred in 2% and 27% of the cases, respectively. Deformation of the SVs was most significant in the posterior direction, and it was greater than 5 and 3 mm in 7.5% and 44.9% of the cases, respectively. Prostate deformation was found to be poorly correlated with rotation. Fifty percent of the cases showed rotation with negligible deformation and 7% of the cases showed significant deformation with minimal rotation (<3°). Average differences in the D{sub 95} dose to the prostate + SVs between the planning CT and CBCT images was 0.4% ± 0.5%, 3.0% ± 2.8%, and 6.6% ± 6.1%, respectively, for the plans with 10/6, 5, and 3 mm margins. For the case with both a large degree of prostate deformation (≈10% of the prostate volume) and rotation (≈8°), D{sub 95} was reduced by 0.5% ± 0.1%, 6.8% ± 0.6%, and 20.9% ± 1.6% for 10/6, 5, and 3 mm margin plans, respectively. For the case with large prostate deformation but negligible rotation (<1°), D{sub 95} was reduced by 0.4 ± 0.3, 3.9 ± 1.0, and 11.5 ± 2.5 for 10/6, 5, and 3 mm margin plans, respectively. Conclusions: Prostate deformation over a course of fractionated prostate radiotherapy may not be insignificant and may need to be accounted for in the planning margin design. A consequence of these results is that use of highly reduced planning margins must be viewed with caution.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Performance evaluation of radiant cooling system integrated with air system under different operational strategies

The paper describes a parametric study developed to estimate the energy savings potential of a radiant cooling system installed in a commercial building in India. The study is based on numerical modeling of a radiant cooling system installed in an Information Technology (IT) office building sited in the composite climate of Hyderabad. To evaluate thermal performance and energy consumption, simulations were carried out using the ANSYS FLUENT and EnergyPlus softwares, respectively. The building model was calibrated using the measured data for the installed radiant system. Then this calibrated model was used to simulate the energy consumption of a building using a conventional all-air system to determine the proportional energy savings. For proper handling of the latent load, a dedicated outside air system (DOAS) was used as an alternative to Fan Coil Unit (FCU). A comparison of energy consumption calculated that the radiant system was 17.5 % more efficient than a conventional all-air system and that a 30% savings was achieved by using a DOAS system compared with a conventional system. Computational Fluid Dynamics (CFD) simulation was performed to evaluate indoor air quality and thermal comfort. It was found that a radiant system offers more uniform temperatures, as well as a better mean air temperature range, than a conventional system. To further enhance the energy savings in the radiant system, different operational strategies were analyzed based on thermal analysis using EnergyPlus. Lastly, the energy savings achieved in this parametric run were more than 10% compared with a conventional all-air system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Modeling of Crucial Process Parameters for the Continuous Improvement of Special Steels at the Stomana Plant

In this study, a heat transfer model that takes under consideration the micro-segregation phenomena and has been extensively deployed for solidification studies concerning the plant casters is also applied to show the casting speed and superheat effects upon internal soundness. Τhe solidification path of C45R, 42CrMo4, S355 grades was simulated using Thermocalc{sup ®} and DICTRA software in order to examine the phases formed in crucial process temperature windows for the casting. Coupled Heat Transfer/Simple Micro-Segregation Model software has been deployed to simulate the effect of cooling rate on solidus temperature, and solid fraction during solidification. The solidus temperature results computed by the HT/SM and DICTRA were found to be in good agreement. However, the differences in the predicted solidification fractions may derive from the fact that DICTRA uses an average cooling rate whereas the heat transfer SM model takes into account also the local cooling rates in the solidification progress.

36 MATERIALS SCIENCE↗

DOE OSTI2018

A complex approach to assessing porous structure of structured ceramics obtained by SPS technique

Highlights: • A complex approach to microstructural analysis of nanostructured SPS ceramics was presented. • A bunch of gas, intrusion and microscopic methods were applied for open/closed porosity determination in nanoceramics. • Kinetic TPR analysis for structural changes in nanoceramic was carried out. • 3D pore visualization for nanoceramics was provided via SEM/FIB tomography • Porosity calculations were performed via BET, BJH, t-plot, Washburn equation, FEI Avizo 9.1 software results. - Abstract: Spark plasma sintering (SPS) is a highly prospective technology providing rapid consolidation of nano-disperse compositions into structured ceramics with complex structural organization. Characterizing pore structure of such systems remains a challenge due to different types, size and shape of the pores as well as structural defects occurring in the material, thus requiring special methods to quantify certain porosity type. The paper presents a complex approach to studying structure of SPS hematite-based structured ceramics. The method involves a number of gas, intrusion and electron microscopy probing techniques to characterize open and closed pores in the ceramics bulk. Low temperature nitrogen sorption has been implemented to estimate open micro- and mesoporosity in the size range 0.7–50 nm using BET, BJH and t-plot methods to process experimental data. Additionally, structural peculiarities of consolidated structured ceramics have been studied using temperature-programmed reduction (TPR) with the kinetic analysis of the results being carried out. Volume of macropores sized above 50 nm has been measured with mercury intrusion. Closed pores and structural defects have been quantified with SEM and FIB/SEM tomography. By comparing experimental and estimated results we have shown that addressing all porosity types provides a highly precise structural characterization of the material.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Comprehensive Detection of Single Amino Acid Variants and Evaluation of Their Deleterious Potential in a PANC-1 Cell Line

Identifying single amino acid variants (SAAVs) in cancer is critical for precision oncology. Several advanced algorithms are now available to identify SAAVs but attempts to combine different algorithms and optimize them on large datasets to achieve a more comprehensive coverage of SAAVs have not been implemented. Herein we report an expanded detection of SAAVs in the PANC-1 cell line using three different strategies, which results in identification of 540 SAAVs in the mass spectrometry data, the most comprehensive coverage yet reported. Among the set of 540 SAAVs, 79 are evaluated as deleterious SAAVs based on analysis using novel AssVar software in which one of the driver mutations found in each protein of KRAS, TP53 and SLC37A4 is further validated using independent selected reaction monitoring (SRM) analysis. Our study represents the most comprehensive discovery of SAAVs to date and the first large-scale detection of deleterious SAAVs in the PANC-1 cell line. This work may serve as the basis for future research in pancreatic cancer and personal immunotherapy and treatment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

The System for Classification of Low-Pressure Systems (SyCLoPS): An All-In-One Objective Framework for Large-Scale Data Sets

We propose the first unified objective framework (SyCLoPS) for detecting and classifying all types of low-pressure systems (LPSs) in a given data set. We use the state-of-the-art automated feature tracking software TempestExtremes (TE) to detect and track LPS features globally in ERA5 and compute 16 parameters from commonly found atmospheric variables for classification. A Python classifier is implemented to classify all LPSs at once. The framework assigns 16 different labels (classes) to each LPS data point and designates four different types of high-impact LPS tracks, including tracks of tropical cyclone (TC), monsoonal system, subtropical storm and polar low. The classification process involves disentangling high-altitude and drier LPSs, differentiating tropical and non-tropical LPSs using novel criteria, and optimizing for the detection of the four types of high-impact LPS. A comparison of our labels with those in the International Best Track Archive for Climate Stewardship (IBTrACS) revealed an overall accuracy of 95% in distinguishing between tropical systems, extratropical cyclones, and disturbances. SyCLoPS produces a better TC detection skill compared to the previous algorithms, highlighted by an approximately 6% reduction in the false alarm rate compared to the previous TE algorithm. The vertical cross section composite of the four types of high-impact LPS we detect each shows distinct structural characteristics. Finally, we demonstrate that SyCLoPS is valuable for investigating various aspects of LPSs in climate data, such as the evolution of a single LPS track, patterns of LPS frequencies, and precipitation or wind influence associated with a particular LPS class.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Application of the SEGUE Stellar Parameter Pipeline to LAMOST Stellar Spectra

We describe an application of the SEGUE Stellar Parameter Pipeline (SSPP) to medium-resolution stellar spectra obtained by the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST), in order to determine estimates of the stellar atmospheric parameters (T{sub eff}, log g, and [Fe/H]) and the abundance ratios ([α/Fe] and [C/Fe]). By performing a coordinate match with the LAMOST stellar database, we selected stars with LAMOST spectra in common with stars having available spectroscopy from the Apache Point Observatory Galactic Evolution Experiment (APOGEE), the RAdial Velocity Experiment (RAVE), and the Sloan Extension for Galactic Understanding and Exploration (SEGUE). We ran the selected LAMOST stellar spectra from each survey through SSPP, and compared the stellar parameters down to signal-to-noise ratio (S/N) of 10 and chemical abundances down to S/N = 20 derived by SSPP with those determined by the APOGEE, RAVE, and SEGUE software pipelines. Our results show that the derived stellar parameters generally agree quite well, even though there exist some small systematic offsets with small scatter in T{sub eff}, log g, and [Fe/H], due to the use of different temperature scales, abundance scales, and calibrations adopted by each survey. Comparison of the [α/Fe] determinations for LAMOST spectra suggests no sign of significant systematic offsets (<–0.04 dex), with a small scatter (<0.08 dex) relative to stars in common with APOGEE and SEGUE. The [C/Fe] estimates determined for the LAMOST spectra also exhibit good agreement, with a very small offset (∼0.01 dex) and scatter (∼0.12 dex) relative to the SEGUE stars, while there exists about a –0.19 dex offset, with a small scatter of ∼0.13 dex, for the APOGEE sample. Due to the existence of small offsets in the stellar parameters and abundances among difference data sets, optimal results when combining the different data sets will be obtained by removing the offsets. Once accomplished, the stellar parameters and chemical abundances estimated by SSPP from the LAMOST stellar spectra should provide a reliable database for studies of the Galactic disk and halo systems.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

CRPropa 3.1—a low energy extension based on stochastic differential equations

The propagation of charged cosmic rays through the Galactic environment influences all aspects of the observation at Earth. Energy spectrum, composition and arrival directions are changed due to deflections in magnetic fields and interactions with the interstellar medium. Today the transport is simulated with different simulation methods either based on the solution of a transport equation (multi-particle picture) or a solution of an equation of motion (single-particle picture). We developed a new module for the publicly available propagation software CRPropa 3.1, where we implemented an algorithm to solve the transport equation using stochastic differential equations. This technique allows us to use a diffusion tensor which is anisotropic with respect to an arbitrary magnetic background field. The source code of CRPropa is written in C++ with python steering via SWIG which makes it easy to use and computationally fast. In this paper, we present the new low-energy propagation code together with validation procedures that are developed to proof the accuracy of the new implementation. Furthermore, we show first examples of the cosmic ray density evolution, which depends strongly on the ratio of the parallel κ{sub ∥} and perpendicular κ{sub ⊥} diffusion coefficients. This dependency is systematically examined as well the influence of the particle rigidity on the diffusion process.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Gaming the beamlines—employing reinforcement learning to maximize scientific outcomes at large-scale user facilities

Abstract Beamline experiments at central facilities are increasingly demanding of remote, high-throughput, and adaptive operation conditions. To accommodate such needs, new approaches must be developed that enable on-the-fly decision making for data intensive challenges. Reinforcement learning (RL) is a domain of AI that holds the potential to enable autonomous operations in a feedback loop between beamline experiments and trained agents. Here, we outline the advanced data acquisition and control software of the Bluesky suite, and demonstrate its functionality with a canonical RL problem: cartpole. We then extend these methods to efficient use of beamline resources by using RL to develop an optimal measurement strategy for samples with different scattering characteristics. The RL agents converge on the empirically optimal policy when under-constrained with time. When resource limited, the agents outperform a naive or sequential measurement strategy, often by a factor of 100%. We interface these methods directly with the data storage and provenance technologies at the National Synchrotron Light Source II, thus demonstrating the potential for RL to increase the scientific output of beamlines, and layout the framework for how to achieve this impact.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Tight Practical Bounds for Subgraph Densities in Ego-centric Networks

SAND2025-11782O Tight Practical Bounds for Subgraph Densities in Ego-centric Networks is a software tool for calculating the “subgraph spread ratio” for social network analysis. This value is useful in network analysis for determining the amount of exogenous and endogenous pressure on a graph. It can distinguish between networks coming from different sources, e.g. distinguishing a graph of Facebook data versus a graph of Wikipedia data. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Mattes, Connor↗

DOE OSTI2025

Data from: “Bald Cypress (Taxodium distichum) Knees Are Methane Sources Controlled by Geomorphology, Climate, and Hydrologic Extremes”

This dataset is associated with the manuscript “Bald Cypress (Taxodium distichum) Knees Are Methane Sources Controlled by Geomorphology, Climate, and Hydrologic Extremes”. Bald cypress “knees” (aboveground woody roots) have been shown to contribute to wetland methane (CH4) efflux, with large variation within and between studies. To explain this variation, we investigated spatial (i.e., across knee surface, within sites, between sites) and temporal dynamics of CH4 fluxes from knees. Methane fluxes were collected from September 2022 to August 2024 at three locations in western Kentucky, USA, within the Mississippi Alluvial Valley: a main channel (semi-permanently flooded), side channel (seasonally flooded), and reservoir edge (artificially flooded). Knee CH4 fluxes (“Ross_et_al_Knee_Flux_Data.csv”) were measured from multiple heights on knees (20, 40, and 60 cm) of various sizes (knee straight height ranged from 24 to 93 cm) using a LiCOR LI-7810 CH4/CO2/H2O Trace Gas Analyzer. The dataset also includes environmental variables collected with each knee measurement, including water level adjusted for knee-to-knee elevational differences, subsurface and air temperature, and humidity. Soil CH4 fluxes (“Ross_et_al_Soil_Flux_Data.csv”) were also collected adjacent to knees (starting in April 2023) when water levels didn’t overtop soil collars, using a LiCOR Smart Chamber and calculated in SoilFluxPro software. The soil flux dataset includes associated variables collected by the Smart Chamber. Three separate files (“*_Water_Level.csv”) are included for water level and subsurface temperature data collected at each site using HOBO U20L barometric pressure loggers. Each file type (knee flux, soil flux, water level) has an associated data dictionary (“*_dd.csv”). For specifics on methodology used and calculations, see the associated manuscript. The R script includes code used for figures and analyses reported in the manuscript.

54 ENVIRONMENTAL SCIENCES↗