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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Workflow for Process Automation of Soil Gas Results from an Automated Soil Gas-Sampling System for Application in Carbon Storage Projects

Conference presentation at Geoconvention, Calgary, Alberta, Canada, May 12–14, 2025. The Energy & Environmental Research Center (EERC) developed an automated workflow for processing soil gas measurements collected from the automated soil gas-sampling systems deployed across the project site. Raw soil gas measurements are collected from each station every 4 hours and automatically uploaded to a cloud database. The workflow begins by writing code to download the data to a workstation automatically, then the data are published to an online dashboard that visualizes the measurements in time-series plots and a process-based decision-making framework. This automated workflow accelerates the time from data acquisition to decision-making. It supports carbon storage project operators by preparing and delivering a live, standardized dataset for quick analysis and source attribution to provide assurance of containment and overall permit compliance.

02 PETROLEUM↗
NASA NTRS2004

Impact of CGNS on CFD Workflow

CFD tools are an integral part of industrial and research processes, for which the amount of data is increasing at a high rate. These data are used in a multi-disciplinary fluid dynamics environment, including structural, thermal, chemical or even electrical topics. We show that the data specification is an important challenge that must be tackled to achieve an efficient workflow for use in this environment. We compare the process with other software techniques, such as network or database type, where past experiences showed how difficult it was to bridge the gap between completely general specifications and dedicated specific applications. We show two aspects of the use of CFD General Notation System (CGNS) that impact CFD workflow: as a data specification framework and as a data storage means. Then, we give examples of projects involving CFD workflows where the use of the CGNS standard leads to a useful method either for data specification, exchange, or storage.

Poinot, M.↗
NASA NTRS2012

Make Your Workflows Smarter

Do you have workflows with many manual tasks that slow down your business? Or, do you scale back workflows because there are simply too many manual tasks? Basic workflow robots can automate some common tasks, but not everything. This presentation will show how advanced robots called "expression robots" can be set up to perform everything from simple tasks such as: moving, creating folders, renaming, changing or creating an attribute, and revising, to more complex tasks like: creating a pdf, or even launching a session of Creo Parametric and performing a specific modeling task. Expression robots are able to utilize the Java API and Info*Engine to do almost anything you can imagine! Best of all, these tools are supported by PTC and will work with later releases of Windchill. Limited knowledge of Java, Info*Engine, and XML are required. The attendee will learn what task expression robots are capable of performing. The attendee will learn what is involved in setting up an expression robot. The attendee will gain a basic understanding of simple Info*Engine tasks

Jones, Corey↗
NASA NTRSDate not supplied

Science Workflows using Kamodo

Kamodo is a powerful python software package based on data functionalization. Once a given data set is functionalized, a large variety of capabilities are easily accessible in Kamodo, including unit conversions, custom analysis via function composition, interactive publication quality visualizations, and LaTeX encoding. The entirety of capabilities available in Kamodo are easily applied to both simulated and observed data across the multiple domains of Heliophysics and even in other disciplines. This work includes a variety of science workflows using Kamodo in combination with other resources, including with other python software packages, that expand the utility of Kamodo even further. These workflows include model-data comparisons, ensemble modeling examples, satellite mission planning examples, and other applications, all of which are freely available on CCMC’s Kamodo Github page for the community to adapt to their own uses (https://github.com/nasa/Kamodo). We invite the community to use these workflows and to contribute their own to share.

software↗
NASA NTRSDate not supplied

Science Workflows using Kamodo

Kamodo is a powerful python software package based on data functionalization. Once a given data set is functionalized, a large variety of capabilities are easily accessible in Kamodo, including unit conversions, custom analysis via function composition, interactive publication quality visualizations, and LaTeX encoding. The entirety of capabilities available in Kamodo are easily applied to both simulated and observed data across the multiple domains of Heliophysics and even in other disciplines. This work includes a variety of science workflows using Kamodo in combination with other resources, including with other python software packages, that expand the utility of Kamodo even further. These workflows include model-data comparisons, ensemble modeling examples, satellite mission planning examples, and other applications, all of which are freely available on CCMC’s Kamodo Github page for the community to adapt to their own uses (https://github.com/nasa/Kamodo). We invite the community to use these workflows and to contribute their own to share.

python↗
NASA NTRSDate not supplied

The Nasa SRA Process as It Relates to Open-Source Workflows Developed for GeneLab Data Processing

To release open, standards-compliant processed data sets in the Open Science Data Repository (OSDR), the GeneLab Data Processing team works with the scientific community through the OSDR Analysis Working Groups to design and build open-source data processing pipelines. Once baselined internally, these pipelines are wrapped into workflows and published on the NASA GeneLab Data Processing public GitHub repository along with detailed instructions for installation and use. Each workflow must be approved through NASA's Software Release Authorization (SRA) process prior to publishing. However, the SRA process lacks sufficient documentation and clarity regarding which forms are applicable for new open-source software that utilizes publicly available 3rd party tools, and the SRA process can take several months to complete, making sharing software outside of NASA cumbersome and in contradiction with the concept of Open Science. Furthermore, the SRA process was designed as a one-size fits all approach and thus many of the questions asked are not applicable to our open-source workflows. Here we describe the software provided on the NASA GeneLab Data Processing GitHub repository, summarize our experiences with the SRA process to release these software, and propose a more stream-lined approach for review of open-source projects.

Software Release Authorization↗
NASA NTRSDate not supplied

The NASA SRA Process as it Relates to Open-Source Workflows Developed for GeneLab Data Processing

To release open, standards-compliant processed data sets in the Open Science Data Repository (OSDR), the GeneLab Data Processing team works with the scientific community through the OSDR Analysis Working Groups to design and build open-source data processing pipelines. Once baselined internally, these pipelines are wrapped into workflows and published on the NASA GeneLab Data Processing public GitHub repository along with detailed instructions for installation and use. Each workflow must be approved through NASA's Software Release Authorization (SRA) process prior to publishing. However, the SRA process lacks sufficient documentation and clarity regarding which forms are applicable for new open-source software that utilizes publicly available 3rd party tools, and the SRA process can take several months to complete, making sharing software outside of NASA cumbersome and in contradiction with the concept of Open Science. Furthermore, the SRA process was designed as a one-size fits all approach and thus many of the questions asked are not applicable to our open-source workflows. Here we describe the software provided on the NASA GeneLab Data Processing GitHub repository, summarize our experiences with the SRA process to release these software, and propose a more stream-lined approach for review of open-source projects.

Software Release Authorization↗
DOE OSTI2025

Workflow for Process Automation of Soil Gas Results from an Automated Soil Gas-Sampling System for Application in Carbon Storage Projects

Extended abstract for Geoconvention, Calgary, Alberta, Canada, May 12–14, 2025. The Energy & Environmental Research Center (EERC) developed an automated workflow for processing soil gas measurements collected from the automated soil gas-sampling systems deployed across the project site. Raw soil gas measurements are collected from each station every 4 hours and automatically uploaded to a cloud database. The workflow begins by writing code to download the data to a workstation automatically, then the data are published to an online dashboard that visualizes the measurements in time-series plots and a process-based decision-making framework. This automated workflow accelerates the time from data acquisition to decision-making. It supports carbon storage project operators by preparing and delivering a live, standardized dataset for quick analysis and source attribution to provide assurance of containment and overall permit compliance.

02 PETROLEUM↗
DOE OSTI2025

HEPTAPOD: Orchestrating High Energy Physics Workflows Towards Autonomous Agency

Many workflows in high-energy-physics (HEP) stand to benefit from recent advances in transformer-based large language models (LLMs). While early applications of LLMs focused on text generation and code completion, modern LLMs now support orchestrated agency: the coordinated execution of complex, multi-step tasks through tool use, structured context, and iterative reasoning. We introduce the HEP Toolkit for Agentic Planning, Orchestration, and Deployment (HEPTAPOD), an orchestration framework designed to bring this emerging paradigm to HEP pipelines. The framework enables LLMs to interface with domain-specific tools, construct and manage simulation workflows, and assist in common utility and data analysis tasks through schema-validated operations and run-card-driven configuration. To demonstrate these capabilities, we consider a representative Beyond the Standard Model (BSM) Monte Carlo validation pipeline that spans model generation, event simulation, and downstream analysis within a unified, reproducible workflow. HEPTAPOD provides a structured and auditable layer between human researchers, LLMs, and computational infrastructure, establishing a foundation for transparent, human-in-the-loop systems.

Menzo, Tony [Alabama U.; Fermilab] (ORCID:00000002↗
DOE OSTI2024

A Workflow to Optimize Fast Neutron Irradiation in A Thermal Neutron Spectrum Test Reactor Leveraging Open-Source Tools

The Advanced Test Reactor (ATR) located at Idaho National Laboratory (INL) is one of the key nuclear engineering research and testing facilities within the US Department of Energy (DOE). The ATR is one of few high-power research reactors in the world with different application including accelerated testing of nuclear fuel, materials irradiation in a very high neutron flux environment, and medical radioisotope production [1]. Also, the ATR offers opportunities for testing fast spectrum fission and fusion reactor materials. The key challenges in this area are in further detailing and optimizing a fast spectrum environment within a thermal test reactor. This challenge involves researching, developing, and testing novel concepts for the multiplying of neutron populations into ever higher energy spectra in high flux test reactors like ATR. The main objective of this work is to investigate candidate materials for establishing a fast neutron experiment irradiation in thermal neutron spectrum test reactors which can be accomplished by filtering thermal and epithermal neutrons and boosting fast neutrons at designated irradiation positions. However, adding these filters will render the neutron spectrum and the criticality of the system. The selection of the thickness and material layers should be accomplished by developing an optimization design algorithm that is applicable for ATR to enhance the fast neutron spectrum irradiation utilizing high-fidelity Monte Carlo methods along with advanced machine learning capabilities. This paper presents workflow for design optimization to enhance fast neutron irradiation in the ATR. The workflow leverages open-source tools to develop an algorithm that is viable to ATR and can be leveraged in other reactors. The following sections discuss the development of the experiment design optimization workflow and its application to ATR irradiation positions.

42 - ENGINEERING↗
DOE OSTI2025

Performance analysis and data reduction for exascale scientific workflows

Chimbuko is the first in situ, scalable, workflow-level performance analysis tool for trace-level analysis and visualization of application performance. This tool was developed by the Co-design Center for Online Data Analysis and Reduction and funded by the U.S. Department of Energy’s Exascale Computing Project. We provide a detailed description of Chimbuko’s architecture and illustrate our online and offline visualization with multiple use cases. We also present results for the deployment and scalability of the tool as applied to a high-energy physics workflow running at large scale on the Frontier supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enabling Seamless Transitions from Experimental to Production HPC for Interactive Workflows

The evolving landscape of scientific computing requires seamless transitions from experimental to production HPC environments for interactive workflows. This paper presents a structured transition pathway developed at OLCF that bridges the gap between development testbeds and production systems. We address both technological and policy challenges, introducing frameworks for data streaming architectures, secure service interfaces, and adaptive resource scheduling for time-sensitive workloads and improved HPC interactivity. Our approach transforms traditional batch-oriented HPC into a more dynamic ecosystem capable of supporting modern scientific workflows that require near real-time data analysis, experimental steering, and cross-facility integration.

Etz, Brian [ORNL] (ORCID:0000000208554863)↗
DOE OSTI2026

Universal Workflow Language and Software Enable Geometric Learning and FAIR Scientific Protocol Reporting

Written language and conventional data structures for representing scientific procedures suffer from low process detail, often fail to accurately represent protocols, and lack universality. New strategies for the handling of experimental data are needed to provide viable process information for both humans and machines. In this work, we present the universal workflow language (UWL) and interface (UWLi). UWL is a findable, accessible, interoperable, and reusable (FAIR)-compatible, graph-based data architecture that can capture arbitrary scientific procedures through workflow representation, and UWLi is an accompanying software package for building, manipulating, and interpreting UWL entries. The UWL format was found to be highly effective in identifying deficiencies in the reported process details of high-impact, peer-reviewed scientific journals, and in simulated scenarios, the graph format was shown to be more effective than conventional methods in predictively modeling the outcome of diverse scientific protocols. Implementation of UWL could enable more accurate scientific communication and more impactful process datasets.

14 SOLAR ENERGY↗
DOE OSTI2025

A versatile machine learning workflow for high-throughput analysis of supported metal catalyst particles

Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationship and facilitating their design for various applications. In this study, we introduce a novel two-stage artificial intelligence (AI)-driven workflow for NP analysis that leverages prompt engineering techniques from state-of-the-art single-stage object detection and large-scale vision transformer (ViT) architectures. This methodology is applied to transmission electron microscopy (TEM) and scanning TEM (STEM) images of heterogeneous catalysts, enabling high-resolution, high-throughput analysis of particle size distributions for supported metal catalyst NPs. The model's performance in detecting and segmenting NPs is validated across diverse heterogeneous catalyst systems, including various metals (Ru, Cu, PtCo, and Pt), supports (silica (SiO 2 ), γ-alumina (γ-Al 2 O 3 ), and carbon black), and particle diameter size distributions with mean and standard deviations ranging from 1.6 ± 0.2 nm to 9.7 ± 4.6 nm. The proposed machine learning (ML) methodology achieved an average F1 overlap score of 0.91 ± 0.01 and demonstrated the ability to disentangle overlapping NPs anchored on catalytic support materials. The segmentation accuracy is further validated using the Hausdorff distance and robust Hausdorff distance metrics, with the 90th percent of the robust Hausdorff distance showing errors within 0.4 ± 0.1 nm to 1.4 ± 0.6 nm. In conclusion, our AI-assisted NP analysis workflow demonstrates robust generalization across diverse datasets and can be readily applied to similar NP segmentation tasks without requiring costly model retraining.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From Points to Planes: A Workflow for Converting Three‐Dimensional Point Cloud Data Into Discrete Fracture Network Flow and Transport Models

We present the Point cLoud Algorithm for NEtwork Extraction of Discrete Fracture Networks (PLANE-DFN), a point cloud–based algorithm for automatic fracture network extraction designed to support discrete fracture network (DFN) modeling workflows. PLANE-DFN segments three-dimensional fracture planes from raw point cloud data using RANdom SAmple Consensus coupled with statistical outlier removal and density-based clustering to isolate individual fracture features. Each candidate plane is constrained against site-specific structural constraints based on strike and dip. After segmentation, each fracture is converted into a 2-D convex polygon suitable for meshing and simulation. The PLANE-DFN algorithm is validated by comparing geometric and flow and transport data against data from dfnWorks simulations with ensembles of plane-fit networks. We find that the flow and transport in plane-fit networks are comparable to dfnWorks-generated networks when realistic network geometry is maintained. The PLANE-DFN algorithm provides an automated and streamlined workflow to transform point clouds of data into DFN network geometry.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Abstraction hierarchy to define biofoundry workflows and operations for interoperable synthetic biology research and applications

Lack of standardization in biofoundries limits the scalability and efficiency of synthetic biology research. Here, we propose an abstraction hierarchy that organizes biofoundry activities into four interoperable levels: Project, Service/Capability, Workflow, and Unit Operation, effectively streamlining the Design‑Build‑Test‑Learn (DBTL) cycle. This framework enables more modular, flexible, and automated experimental workflows. It improves communication between researchers and systems, supports reproducibility, and facilitates better integration of software tools and artificial intelligence. Our approach lays the foundation for a globally interoperable biofoundry network, advancing collaborative synthetic biology and accelerating innovation in response to scientific and societal challenges.

Kim, Haseong↗
DOE OSTI2026

ChemGraph as an agentic framework for computational chemistry workflows

Atomistic simulations are essential in chemistry and materials science but remain challenging to run due to the expert knowledge required for the setup, execution, and validation stages of these calculations. We present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen-2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables GPT-4o to reach perfect accuracy and smaller LLMs to match or exceed single-agent GPT-4o's performance in these benchmarks.

Computational chemistry↗