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At least 307 records · Page 17

FAIRmaterials: Ontology Tools with Data FAIRification in Development

The bilingual FAIRmaterials package simplifies the creation and visualization of materials and data science ontologies. FAIRmaterials, available in the Python and R languages, addresses the complexities associated with traditional ontology editors based on manual user input such as Protege with an intuitive workflow and easy-to-use templates, making it accessible to users both experienced and inexperienced with ontologies. The FAIRmaterials package is its ability to programatically convert simple and structured CSV inputs into rich, well-defined ontologies. This capability is designed to support the findability, accessibility, interoperability, and reusability (FAIR) of research data and serve as a tool in the process of data FAIRification. Its additional features, such as automated ontology merging, static visualizations, and comprehensive documentation for outputs extend its utility, making it a valuable tool for any researcher engaged in knowledge management.

Bradley, Alexander Harding [Case Western Reserve U↗

Where are the Data? Automating a Workflow for Carbon Storage Data Gap Analyses

This presentation demonstrates a spatial analysis workflow to assess data availability for the many components of geologic carbon storage technical viability. The workflow relies upon a knowledge-data framework that links the different components of GCS technical viability to the data types needed for evaluation. Using this contextual information, a combination of data science methods (e.g., natural language processing) and spatial analyses are applied to identify areas where sufficient data exists for a given component. The results are aggregated into maps illustrating data density and spatial gaps across all technical viability factors and data categories, as well as the individual component and category level for a more nuanced understanding. Presented at the FECM NETL Carbon Management Program Review Meeting 2024.

Creason, Christopher↗

FY25 MOOSE Usability Improvements: 3D Meshing Capabilities, Initiation of Geometry Support for Monte Carlo Tools, and Enhancement of MOOSE/Workbench User Input Interactions

Usability improvements have been made to MOOSE and Workbench in FY25 to enhance usability and user workflows. Assorted enhancement have been made to MOOSE’s intrinsic meshing capabilities in order to enable more flexible and complex meshing of nuclear reactor systems, in particular for 3D applications. Mesh generators have been added to perform operations such as batch mesh generation, surface mesh generation, and creation of 3D transition layers. These mesh generation capabilities make it much easier to generate high quality non-extruded 3D meshes. Additionally, work to integrate Monte Carlo reactor physics simulations into MOOSE-based multi-physics workflows has reached another milestone with the implementation of the Constructive Solid Geometry (CSG) base framework. This framework lays the foundation for mesh generators to offer the user a generic CSG output option (as opposed to a finite element mesh). To support users, workshop on the MOOSE Reactor Module was delivered which featured hands-on examples using the NEAMS Workbench on INL’s High Performance Computing system. Recent updates to the NEAMS Workbench, WASP, and the MOOSE language server have introduced several improvements aimed at making MOOSE-based simulation setup and input management faster, more accurate, and easier to use. Key capabilities that have been added include multi-tab-stop autocompletion, visual input diagnostics, developer-directed data visualizations, upgraded ParaView integration, and Workspace-level file tracking. Together, these changes make it easier for users to build, validate, and manage complex MOOSE-based simulation models — especially those involving reusable components, included files, and datasets. The improvements are designed to save time, reduce input errors, and help users get to a successful simulation run faster, with more confidence in the results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Collecting and Processing Earth Science Data Metrics at NASA ESDIS

Since the launch of Terra satellite in 1999, the number of Earth Science remote sensing data products created and distributed by NASA's Earth Observing System (EOS) Data and Information System (EOSDIS) has increased from a few hundred to nearly ten thousand. NASA's Earth Science Data and Information System (ESDIS) Metrics System (EMS) collects metrics on data ingest, archive, and distribution by its Distributed Active Archive Centers (DAACs) and the Science Investigator-led Systems (SIPS), known as Data Providers. These metrics are critical in helping NASA management as well as data producers in resource planning and gaining a wide range of knowledge of data users and data usage.EMS receives flat files, or log files of data archive, ingest, and distribution either in their raw format, such as Apache web logs, or text files of log records formatted by the Data Providers. Tens of millions of records are processed each day to extract metrics on data products, user information, distribution protocols and services, and so on. The metrics are then made available to designated parties.This presentation provides an overview of the EMS processing workflow and improvement efforts made in recent years to handle ever-increasing number of data records and new metrics requirements, discusses several key steps including mapping log records to data products and identifying user communities along with geo-distribution, and demonstrates typical metrics capabilities produced by the EMS system. Challenges and potential approaches to improve the system are also discussed.

Pan, Jianfu↗

Enhancing CO 2 Storage Complex Characterization in the Williston Basin: An Integrated Approach of Petrophysical Evaluation and Core Analysis

Conference presentation at Carbon Capture, Utilization, and Storage (CCUS) Conference 2024, Houston, Texas, March 11–13, 2024. Petrophysics and core analysis are pivotal in carbon capture and storage (CCS). An integrated workflow including conventional and advanced well logs and core analysis (CCAL and SCAL) was developed to characterize the Broom Creek Formation as the target reservoir to store CO 2 in a CCS project in North Dakota.

02 PETROLEUM↗

EnergyPlus Model Context Protocol Server (EnergyPlus-MCP) v0.1

EnergyPlus-MCP is the first open-source Model Context Protocol server specifically designed for EnergyPlus building energy simulation. This innovative software enables AI assistants and other applications to interact programmatically with EnergyPlus through a standardized, secure interface, eliminating traditional technical barriers in building energy modeling. The software provides specialized tools across five functional domains: server management, model configuration and loading, comprehensive building component inspection, systematic model modification, and simulation execution with results visualization. Key features include automated HVAC system discovery and topology mapping, advanced schedule analysis, intelligent model validation, and interactive visualization capabilities. EnergyPlus-MCP's layered architecture ensures robust separation between protocol communication and domain expertise, enabling scalable deployment across organizations, educational institutions, and research teams. Unlike direct LLM approaches that suffer from inconsistent results and security gaps, EnergyPlus-MCP provides validated, reliable interactions while maintaining scientific rigor. This democratizes sophisticated building energy analysis, making EnergyPlus accessible to broader audiences through conversational interfaces and streamlined workflows.

Li, Han [Lawrence Berkeley National Laboratory (LB↗

Three-Dimensional Grid Visualization for Planning Activities: A Dubai Case Study

National Laboratory of the Rockies (NLR), in collaboration with the Dubai Electricity and Water Authority (DEWA) and Infra-X, has undertaken the Energy Visualization Analysis Project. The aim of this project is to enhance analytical and 3D visualization capabilities for distribution network planning and renewable energy integration. As modern grid continues to evolve with large-scale solar PV deployment and emerging distributed energy resources (DERs), the ability to effectively analyze, visualize, and communicate complex grid behaviors has become increasingly critical. The project focuses on developing empirical use cases based on real distribution feeder data and engineering workflows, ensuring the outcomes are directly aligned with operational environment. Through time-series power flow simulations and nodal hosting capacity analysis, the study quantifies the impacts of high PV penetration on voltage and thermal limits within representative 11 kV feeders. These analyses identify specific nodes and conditions where DER integration challenges arise. Furthermore, a Battery Energy Storage System (BESS) optimization algorithm was applied to determine the optimal size and placement of storage systems that can mitigate network constraints and enhance hosting capacity. The comparative results between base-case and BESS-augmented scenarios clearly demonstrate improvements in network stability and load management efficiency. In parallel, the NLR team developed an immersive 3D visualization framework, enabling interactive exploration of grid simulations using commodity head-mounted display (HMD) systems. This framework transforms conventional 2D simulation data into spatially intuitive visual environments - allowing engineers to analyze feeder conditions, PV hosting potential, and BESS effects in real time. This report represents the first foundational phase in establishing a visualization-driven analytical ecosystem. It provides a methodological foundation for data integration, visualization architecture, and simulation-based decision support, paving the way for large-scale adoption of immersive visualization across DEWA's Smart Grid Initiative, R&D activities, and future network resilience studies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Optimization of well design and CO 2 injection strategy for risk reduction in Class VI geological carbon sequestration wells

The safety and durability of Class VI wells are critical for geological carbon sequestration (GCS). However, current GCS operations face unique challenges: unlike traditional Class II wells, Class VI CO 2 injection wells operate at rates up to 100 times higher, dramatically increasing the risk of wellbore leakage and structural compromise due to severe temperature drops and associated mechanical stresses. Despite existing guidelines on material selection, there remains a substantial gap in understanding how rapid CO 2 injection rates, low surface temperatures, and variable reservoir conditions interact to threaten long-term well integrity. This study presents a comprehensive, original workflow integrating advanced analytical and numerical models for both well flow and well integrity analysis. By systematically simulating a wide range of field-relevant scenarios—including variations in injection rate, CO 2 temperature, and reservoir pressure—this work provides the first cross-validated assessment of cooling effects on wellbore. The results reveal that extreme temperature drops, up to 60 °C, can occur under high injection rates, particularly in depleted reservoirs, significantly increasing the risk of cement failure. Building on these insights, the study proposes innovative, practical well design and operational strategies, including ductile cement formulations, pre-stressing techniques, advanced insulation coatings, and proactive management of injection rates. The safety of Class VI well extends beyond simply using CO 2 resistant materials. Cement materials should possess optimal thermo-hydraulic-mechanical-chemical properties for effective performance. This work provides a scientific basis for optimizing Class VI well designs, with direct benefits for minimizing environmental risk, lowering operational costs, and enhancing the long-term reliability of GCS.

25 ENERGY STORAGE↗

Virtual Construction of Space Habitats: Connecting Building Information Models (BIM) and SysML

Current trends in design, construction and management of complex projects make use of Building Information Models (BIM) connecting different types of data to geometrical models. This information model allow different types of analysis beyond pure graphical representations. Space habitats, regardless their size, are also complex systems that require the synchronization of many types of information and disciplines beyond mass, volume, power or other basic volumetric parameters. For this, the state-of-the-art model based systems engineering languages and processes - for instance SysML - represent a solid way to tackle this problem from a programmatic point of view. Nevertheless integrating this with a powerful geometrical architectural design tool with BIM capabilities could represent a change in the workflow and paradigm of space habitats design applicable to other aerospace complex systems. This paper shows some general findings and overall conclusions based on the ongoing research to create a design protocol and method that practically connects a systems engineering approach with a BIM architectural and engineering design as a complete Model Based Engineering approach. Therefore, one hypothetical example is created and followed during the design process. In order to make it possible this research also tackles the application of IFC categories and parameters in the aerospace field starting with the application upon the space habitats design as way to understand the information flow between disciplines and tools. By building virtual space habitats we can potentially improve in the near future the way more complex designs are developed from very little detail from concept to manufacturing.

space architecture↗

Using Apptainer in a Pilot-based Distributed Workload

GlideinWMS is a pilot and pressure-based workload manager for distributed scientific computing. Many experiments like CMS and Fermilab’s Neutrino experiments use it to provision elastic clusters for their analysis and simulations, split into close to a million concurrent jobs. Most user jobs require containers, and the pilots use Apptainer to set up the desired platform. For the pilots that run as regular batch jobs, Apptainer is safer, lighter, and easier to use than other containerization solutions. Many images used by the pilots are expanded SIF images distributed via the CernVM-FS: this combination is very efficient. At Fermilab, for example, we store on GitHub Dockerfiles that mimic the platform in the worker nodes of local clusters. GitHub workflows build and push the images to Docker Hub, and a service periodically pulls and converts them to the expanded SIF images in the CernVM-FS, so the scientists can find a familiar environment everywhere. Apptainer has also been used to run services inside the pilot jobs, like benchmarks that characterize the worker node being used, or a Triton Inference Server that allows sharing a GPU with all the jobs that run in parallel on a node.

Mambelli, Marco [Fermilab] (ORCID:0000000294892681↗

Certification Considerations for Adaptive Stress Testing of Airborne Software

eduAdaptive Stress Testing (AST) has shown promise in identifying errant corner cases in complex software used in aerospace applications including Flight Management Systems (FMS). The strength of AST is performing test-based verification of complex aerospace software intensive systems at scale in simulated operational environments.Simulating and capturing the realistic operational complexities in integrated verification environments may exposeflaws in the softwareprior to field deployment, whereas the software may perform just fine to traditional requirements-basedunit and component level testing.AST can be used to test the whole system.Individual components may behave safely, but together can result in complex interactions and emergent failures, so it is important to test at the integrated system level.Motivated by the observed benefitsat the prototype proof of concept scale, this paper considers how AST may be integrated into a production workflow and used to generate objective evidence in a processthat delivers certified aerospace software.The research includes evaluation of alignment with both DO-178C and Overarching Properties(OP). The paper addresses questions such as “where should AST fit in the Plan for Software Aspects of Certification (PSAC) and Software Verification Plan (SVP), what aspects of AST do not fit, and what objectives does it satisfy?” The paper concludes that AST is in fact useful at locating errors in complex airborne application software and in doing so provides benefits to suppliers and end users. Furthermore, AST appears appropriate to add value in both DO-178Cbased and Overarching Properties based certification approaches.

certification↗

HP-MDR: High-performance and Portable Data Refactoring and Progressive Retrieval with Advanced GPUs

Scientific applications produce vast amounts of data, posing grand challenges in the underlying data management and analytic tasks. Progressive compression is a promising way to address this problem, as it allows for on-demand data retrieval with significantly reduced data movement cost. However, most existing progressive methods are designed for CPUs, leaving a gap for them to unleash the power of today’s heterogeneous computing systems with GPUs.In this work, we propose HP-MDR, a high-performance and portable data refactoring and progressive retrieval framework for GPUs. Our contributions are four-fold: (1) We carefully optimize the bitplane encoding and lossless encoding, two key stages in progressive methods, to achieve high performance on GPUs; (2) We propose pipeline optimization and incorporate it with data refactoring and progressive retrieval workflows to further enhance the performance for large data process; (3) We leverage our framework to enable high-performance data retrieval with guaranteed error control for common Quantities of Interest; (4) We evaluate HP-MDR and compare it with state of the arts using five real-world datasets. Experimental results demonstrate that HP-MDR delivers an average 13.68 × and 6.31 × throughput in data refactoring and progressive retrieval tasks, respectively. It also leads to 11.22 × throughput for recomposing required data representations under Quantity-of-Interest error control and 6.04 × performance for the corresponding end-to-end data retrieval, when compared with state-of-the-art solutions.

Li, Yanliang [University of Oregon]↗

Decayheatml

This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

Q-IRIS: The Evolution of the IRIS Task-Based Runtime to Enable Classical-Quantum Workflows

Extreme heterogeneity in emerging HPC systems are starting to include quantum accelerators, motivating runtimes that can coordinate between classical and quantum workloads. We present a proof-of-concept hybrid execution framework integrating the IRIS asynchronous task-based runtime with the XACC quantum programming framework via the Quantum Intermediate Representation Execution Engine (QIR-EE). IRIS orchestrates multiple programs written in the quantum intermediate representation (QIR) across heterogeneous backends (including multiple quantum simulators), enabling concurrent execution of classical and quantum tasks. Although not a performance study, we report measurable outcomes through the successful asynchronous scheduling and execution of multiple quantum workloads. To illustrate practical runtime implications, we decompose a four-qubit circuit into smaller subcircuits through a process known as quantum circuit cutting, reducing per-task quantum simulation load and demonstrating how task granularity can improve simulator throughput and reduce queueing behavior -- effects directly relevant to early quantum hardware environments. We conclude by outlining key challenges for scaling hybrid runtimes, including coordinated scheduling, classical-quantum interaction management, and support for diverse backend resources in heterogeneous systems.

Miniskar, Narasinga Rao [ORNL] (ORCID:000000018259↗

TomoPyUI : a user-friendly tool for rapid tomography alignment and reconstruction

The management and processing of synchrotron and neutron computed tomography data can be a complex, labor-intensive and unstructured process. Users devote substantial time to both manually processing their data ( i.e. organizing data/metadata, applying image filters etc. ) and waiting for the computation of iterative alignment and reconstruction algorithms to finish. In this work, we present a solution to these problems: TomoPyUI , a user interface for the well known tomography data processing package TomoPy . This highly visual Python software package guides the user through the tomography processing pipeline from data import, preprocessing, alignment and finally to 3D volume reconstruction. The TomoPyUI systematic intermediate data and metadata storage system improves organization, and the inspection and manipulation tools (built within the application) help to avoid interrupted workflows. Notably, TomoPyUI operates entirely within a Jupyter environment. Herein, we provide a summary of these key features of TomoPyUI , along with an overview of the tomography processing pipeline, a discussion of the landscape of existing tomography processing software and the purpose of TomoPyUI , and a demonstration of its capabilities for real tomography data collected at SSRL beamline 6-2c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

An Integrated Data Analytics Platform

An Integrated Science Data Analytics Platform is an environment that enables the confluence of resources for scientific investigation. It harmonizes data, tools and computational resources which subsequently enable the research community to focus on the investigation rather than spending time on security, data preparation, management, etc. OceanWorks is a NASA technology integration project to establish a cloud-based Integrated Ocean Science Data Analytics Platform at NASA’s Physical Oceanography Distributed Active Archive Center (PO.DAAC) for big ocean science. It focuses on advancement and maturity by bringing together several NASA open-source, big data projects for parallel analytics, anomaly detection, in-situ to satellite data matchup, quality-screened data subsetting, search relevancy, and data discovery. Our communities are relying on data distributed through data centers such as the PO.DAAC, COAPS, NCAR, and many others to conduct their research. In typical investigations, scientists would engage in: search for data, evaluate the relevance of that data, download it, and then apply algorithms to identify trends. Such workflow cannot scale if the research involves a massive amount of data or multi-variate measurements. NASA’s Surface Water and Ocean Topography (SWOT) mission is expected to produce massive amount of observational data during its 3-year nominal mission. Collections like SWOT challenges all existing Earth Science data archival, distribution and analysis paradigms. In this paper, we will discuss how OceanWorks enhances the analysis of physical ocean data where the computation is done on an elastic cloud platform next to the archive to deliver fast, web-accessible services for working with oceanographic measurements.

Yang, Chaowei↗

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗

Characterizing and communicating uncertainty: lessons from NASA’s Carbon Monitoring System

Navigating uncertainty is a critical challenge in all fields of science, especially when translating knowledge into real-world policies or management decisions. However, the wide variance in concepts and definitions of uncertainty across scientific fields hinders effective communication. As a microcosm of diverse fields within Earth Science, NASA’s Carbon Monitoring System (CMS) provides a useful crucible in which to identify cross-cutting concepts of uncertainty. The CMS convened the Uncertainty Working Group (UWG), a group of specialists across disciplines, to evaluate and synthesize efforts to characterize uncertainty in CMS projects. This paper represents efforts by the UWG to build a heuristic framework designed to evaluate data products and communicate uncertainty to both scientific and non-scientific end users. We consider four pillars of uncertainty: origins, severity, stochasticity versus incomplete knowledge, and spatial and temporal autocorrelation. Using a common vocabulary and a generalized workflow, the framework introduces a graphical heuristic accompanied by a narrative, exemplified through contrasting case studies. Envisioned as a versatile tool, this framework provides clarity in reporting uncertainty, guiding users and tempering expectations. Beyond CMS, it stands as a simple yet powerful means to communicate uncertainty across diverse scientific communities.

54 ENVIRONMENTAL SCIENCES↗