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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

PlasmoData.jl — A Julia framework for modeling and analyzing complex data as graphs

Datasets encountered in scientific and engineering applications appear in complex formats (e.g., images, multivariate time series, molecules, video, text strings, networks). Graph theory provides a unifying framework to model such datasets and enables the use of powerful tools that can help analyze, visualize, and extract value from data. In this work, we present PlasmoData.jl, an open-source, Julia framework that uses concepts of graph theory to facilitate the modeling and analysis of complex datasets. The core of our framework is a general data modeling abstraction, which we call a DataGraph. We show how the abstraction and software implementation can be used to represent diverse data objects as graphs and to enable the use of tools from topology, graph theory, and machine learning (e.g., graph neural networks) to conduct a variety of tasks. We illustrate the versatility of the framework by using real datasets: (i) an image classification problem using topological data analysis to extract features from the graph model to train machine learning models; (ii) a disease outbreak problem where we model multivariate time series as graphs to detect abnormal events; and (iii) a technology pathway analysis problem where we highlight how we can use graphs to navigate connectivity. Further, our discussion also highlights how PlasmoData.jl leverages native Julia capabilities to enable compact syntax, scalable computations, and interfaces with diverse packages. Overall, we show that the DataGraph abstraction and PlasmoData.jl Julia package are able to model data within graphs and enable useful analysis.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

SMART Task 6: Evaluation of the Costs of Geologic CO2 Storage for the Illinois Basin Decatur Project Site Using the NRAP/SMART Technoeconomic and Liability Evaluation for Storage (TALES) Model

This is a presentation featuring an analysis related to SMART Task 6 in which CO2 storage costs are presented. The National Energy Technology Laboratory has developed the NRAP/SMART Technoeconomic and Liability Evaluation for Storage (TALES) model to provide quantitative cost-based insights to support developers planning CO2 injection and storage projects. TALES calculates the revenues, costs, and financial performance of candidate CO2 saline storage project based on site-specific activity costs and financial parameters. TALES is being integrated as a module pertaining to storage cost as part of the broader SMART Visualization and Decision Support Platform (SVDSP). In this study, the TALES model was applied using real activity cost data associated with the development and operations at the Illinois Basin Decatur Project (IBDP) CO2 storage project site. Scenario analysis was implemented in which crucial operational and cost attributes were varied and the associated cost implications observed. Key results data and project cost summary metrics like first-year breakeven price of CO2 ($/tonne) and net present value (NPV) are presented in similar fashion to how they will appear in the SVDSP.

Vikara, Derek↗
DOE OSTI2021

Interactive web mapping tools and custom subsurface cross-sections for interdisciplinary geologic investigation

Using Python-based geospatial analytics, open-source web mapping technologies, geophysical data models, and subsurface stratigraphy models from the Regional Geology Geologic Framework Model database assembled by Los Alamos National Laboratory, we developed a suite of web-based geologic investigation tools to identify and understand subsurface structures and geophysical properties concerning salt and shale formations within the contiguous United States. Coupled with a web map interface, these tools allow for the interactive visualization of various geologic data and demonstrate the ability to quickly generate custom subsurface cross-sections, borehole charts, and diagrams for azimuthal orientation data. These capabilities were developed for stakeholder and researcher use to facilitate informed decision making for spent nuclear waste disposition. However, these capabilities provide a flexible model for a variety of subsurface investigation needs, and we have demonstrated this flexibility by adapting these tools to meet visualization needs for various subsurface models within a web-based platform.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

FORCE Output Data Visualization

The Framework for Optimization of ResourCes and Economics (FORCE) is a collection of software tools, models, and datasets acquired and developed under the Integrated Energy Systems (IES) program to enable analysis of technical and economic viability of myriad IES configurations. Idaho National Laboratory is hosting a training session for FORCE users and developers, which is "Integrated Energy Systems Tools FORCE Overview and Training 2023." We will present data output visualization results with FORCE scenarios as examples and show how does the new design improve existing automated visualization for analysis results.

25 ENERGY STORAGE↗
DOE OSTI2025

AI foundation models for experimental fusion tasks

Artificial Intelligence (AI) foundation models, while successful in various domains of language, speech, and vision, have not been adopted in production for fusion energy experiments. This brief paper presents how AI foundation models can be used for fusion energy diagnostics, enabling, for example, visual automated logbooks to provide greater insights into chains of plasma events in a discharge, in time for between-shot analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulation process and data flow for a large system dynamics model

This paper documents the workflow and supporting technologies that a large system dynamics model, the biomass scenario model, employs to streamline the data preparation, simulation, quality control, and analysis process at the National Renewable Energy Laboratory. The workflow centers on automation of routine aspects of the flow of data between data stores, simulations, and visualizations. It enforces quality checks on data, reproducibility of computations, and traceability of results, while maintaining complete archives of modeling and analysis artifacts. The resulting frictionless simulation/analysis environment supports large-scale sensitivity analysis, interactive creation of ensembles of simulations, and rapid visualization-based exploration of simulation results.

09 BIOMASS FUELS↗
DOE OSTI2021

Integrated energy-water-land nexus planning in the Colorado River Basin (Argentina)

Integrated energy-water-land (EWL) planning promotes synergies and avoids conflicts in ways that sector-specific planning approaches cannot. Many important decisions that influence emerging EWL nexus issues are implemented at regional (e.g., large river basin, electricity grid) and sub-regional (e.g., small river basin, irrigation district) scales. However, actual implementation of integrated planning at these scales has been limited. Simply collecting and visualizing data and interconnections across multiple sectors and sub-regions in a single modeling platform is a unique endeavor in many regions. This study introduces and applies a novel approach to linking together multiple sub-regions in a single platform to characterize and visualize EWL resource use, EWL system linkages within and among sub-regions, and the EWL nexus implications of future policies and investments. This integrated planning methodology is applied in the water-stressed Colorado River Basin in Argentina, which is facing increasing demands for agricultural and fossil fuel commodities. Guided by stakeholders, this study seeks to inform basin planning activities by characterizing and visualizing (1) the basin’s current state of EWL resources, (2) the linkages between sectors within and among basin sub-regions, and (3) the EWL nexus implications of planned future agricultural development activities. Results show that water scarcity, driven in part by human demands that have historically reached 60% of total surface water supply, poses a substantial constraint to economic development in the basin. The Colorado basin has the potential to serve as a testbed for crafting novel and generalizable sub-regional EWL planning approaches capable of informing the EWL planning dialogue globally.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Hardware-Accelerated Ray Tracing of CAD-Based Geometry for Monte Carlo Radiation Transport

Monte Carlo radiation transport (MCRT) methods have been used to simulate radiation environments for many decades by tracking individual particles through a model to accumulate statistical information. MCRT geometry is historically formed using the constructive solid geometry (CSG). Recently, significant work has been performed to support simulations using computer-aided design (CAD)-based tessellated surfaces to support highly complex geometries. Ray tracing acceleration data structures from the rendering and visualization community are applied to accelerate particle tracking in CAD-based models. Despite these efforts, CSG representations provide the superior performance in surface intersection operations during particle flight. Concurrently, pseudo Monte Carlo methods have become prevalent in rendering applications to support more realistic models for scattering media, motivating innovations that are advantageous for MCRT simulations. Finally, the authors’ work extends these innovations by employing Intel’s Embree ray tracing kernel within a geometry toolkit for Monte Carlo to improve the simulation performance using CAD-based models by factors of 1.5 to 2.

42 ENGINEERING↗
DOE OSTI2021

Explaining and predicting human behavior and social dynamics in simulated virtual worlds: reproducibility, generalizability, and robustness of causal discovery methods

Ground Truth program was designed to evaluate social science modeling approaches using simulation test beds with ground truth intentionally and systematically embedded to understand and model complex Human Domain systems and their dynamics Lazer et al. (Science 369:1060–1062, 2020). Our multidisciplinary team of data scientists, statisticians, experts in Artificial Intelligence (AI) and visual analytics had a unique role on the program to investigate accuracy, reproducibility, generalizability, and robustness of the state-of-the-art (SOTA) causal structure learning approaches applied to fully observed and sampled simulated data across virtual worlds. In addition, we analyzed the feasibility of using machine learning models to predict future social behavior with and without causal knowledge explicitly embedded. In this paper, we first present our causal modeling approach to discover the causal structure of four virtual worlds produced by the simulation teams—Urban Life, Financial Governance, Disaster and Geopolitical Conflict. Our approach adapts the state-of-the-art causal discovery (including ensemble models), machine learning, data analytics, and visualization techniques to allow a human-machine team to reverse-engineer the true causal relations from sampled and fully observed data. We next present our reproducibility analysis of two research methods team’s performance using a range of causal discovery models applied to both sampled and fully observed data, and analyze their effectiveness and limitations. We further investigate the generalizability and robustness to sampling of the SOTA causal discovery approaches on additional simulated datasets with known ground truth. Our results reveal the limitations of existing causal modeling approaches when applied to large-scale, noisy, high-dimensional data with unobserved variables and unknown relationships between them. We show that the SOTA causal models explored in our experiments are not designed to take advantage from vasts amounts of data and have difficulty recovering ground truth when latent confounders are present; they do not generalize well across simulation scenarios and are not robust to sampling; they are vulnerable to data and modeling assumptions, and therefore, the results are hard to reproduce. Finally, when we outline lessons learned and provide recommendations to improve models for causal discovery and prediction of human social behavior from observational data, we highlight the importance of learning data to knowledge representations or transformations to improve causal discovery and describe the benefit of causal feature selection for predictive and prescriptive modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Combining Deep Learning With Physics Based Features in Explosion-Earthquake Discrimination

This paper combines the power of deep-learning with the generalizability of physics-based features, to present an advanced method for seismic discrimination between earthquakes and explosions. The proposed method contains two branches: a deep learning branch operating directly on seismic waveforms or spectrograms, and a second branch operating on physics-based parametric features. These features are high-frequency P/S amplitude ratios and the difference between local magnitude (ML) and coda duration magnitude (MC). The combination achieves better generalization performance when applied to new regions than models that are developed solely with deep learning. Further, we also examined which parts of the waveform data dominate deep learning decisions (i.e., via Grad-CAM). Such visualization provides a window into the black-box nature of the machine-learning models and offers new insight into how the deep learning derived models use data to make decisions.

58 GEOSCIENCES↗
DOE OSTI2025

Design Overview of a High-Pressure Helium Flow Visualization Apparatus for Blanket Cooling Studies

Cooling of the fusion blanket first wall remains a significant challenge given the adverse conditions of heat and particle flux encountered near the plasma. Helium emerges as an attractive cooling candidate because of its chemical and neutronic inertness and separability from hydrogenic species (e.g. tritium). Because of the low thermal mass of helium, optimization of these coolant channels is warranted to provide high heat transfer performance at low pumping costs. Increasingly, computational fluid dynamics (CFD) simulations are employed to model and optimize these flow channels, and accompanying experimental data are needed to validate the predictions of these models. To provide the aforementioned experimental data, a high-pressure helium flow visualization upgrade has been designed for the Helium Flow Loop Experiment facility. This apparatus was built to American Society of Mechanical Engineers boiler and pressure vessel standards to withstand operating pressure of 4 MPa and mated to high-pressure glass windows. Seedless flow visualization is performed via high-speed background oriented schlieren (BOS), with image correlation used for time-resolved two-dimensional velocimetry at frequencies in excess of 60 kHz. Rectangular flow channel test articles are additively manufactured via laser powder bed fusion and installed into this visualization apparatus, with one-sided heating supplied by resistive heaters. In conclusion, the chosen test geometries were informed by prior CFD simulations, and the helium flow structures observed via BOS (detachment, recirculation, etc.) will be used for the validation of these accompanying models, in support of the design and optimization of blanket cooling channel configurations.

Helium flow↗
DOE OSTI2024

Models, data, and scripts associated with “Prediction of Distributed River Sediment Respiration Rates using Community-Generated Data and Machine Learning”

This data package is associated with the publication “Prediction of Distributed River Sediment Respiration Rates using Community-Generated Data and Machine Learning’’ submitted to the Journal of Geophysical Research: Machine Learning and Computation (Scheibe et al. 2024). River sediment respiration observations are expensive and labor intensive to obtain and there is no physical model for predicting this quantity. The Worldwide Hydrobiogeochemisty Observation Network for Dynamic River Systems (WHONDRS) observational data set (Goldman et al.; 2020) is used to train machine learning (ML) models to predict respiration rates at unsampled sites. This repository archives training data, ML models, predictions, and model evaluation results for the purposes of reproducibility of the results in the associated manuscript and community reuse of the ML models trained in this project. One of the key challenges in this work was to find an optimum configuration for machine learning models to work with this feature-rich (i.e. 100+ possible input variables) data set. Here, we used a two-tiered approach to managing the analysis of this complex data set: 1) a stacked ensemble of ML models that can automatically optimize hyperparameters to accelerate the process of model selection and tuning and 2) feature permutation importance to iteratively select the most important features (i.e. inputs) to the ML models. The major elements of this ML workflow are modular, portable, open, and cloud-based, thus making this implementation a potential template for other applications. This data package is associated with the GitHub repository found at Please see the file level metadata (flmd; “sl-archive-whondrs_flmd.csv”) for a list of all files contained in this data package and descriptions for each. Please see the data dictionary (dd; “sl-archive-whondrs_dd.csv”) for a list of all column headers contained within comma separated value (csv) files in this data package and descriptions for each. The GitHub repository is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning models trained on the data in “input_data”; (3) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; (4) “examples” contains the visualization of the results in this repository including plotting scripts for the manuscript (e.g., model evaluation, FPI results) and scripts for running predictions with the ML models (i.e., reusing the trained ML models); (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. Furthermore, depending on the number of features used to train the ML models, the preprocessing and postprocessing scripts, and their intermediate results, can also be different branch-to-branch. The “main-*” branches are meant to be starting points (i.e. trunks) for each model branch (i.e. sprouts). Please see the Branch Navigation section in the top-level README.md in the GitHub repository for more details. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please the top-level README.md in the GitHub repository for more details on the automation.

13C↗
DOE OSTI2025

Visualizing and analyzing 3D biomolecular structures using Mol* at RCSB.org: Influenza A H5N1 virus proteome case study

The easiest and often most useful way to work with experimentally determined or computationally predicted structures of biomolecules is by viewing their three-dimensional (3D) shapes using a molecular visualization tool. Mol* was collaboratively developed by RCSB Protein Data Bank (RCSB PDB, RCSB.org) and Protein Data Bank in Europe (PDBe, PDBe.org) as an open-source, web-based, 3D visualization software suite for examination and analyses of biostructures. It is capable of displaying atomic coordinates and related experimental data of biomolecular structures together with a variety of annotations, facilitating basic and applied research, training, education, and information dissemination. Across RCSB.org, the RCSB PDB research-focused web portal, Mol* has been implemented to support single-mouse-click atomic-level visualization of biomolecules (e.g., proteins, nucleic acids, carbohydrates) with bound cofactors, small-molecule ligands, ions, water molecules, or other macromolecules. RCSB.org Mol* can seamlessly display 3D structures from various sources, allowing structure interrogation, superimposition, and comparison. Using influenza A H5N1 virus as a topical case study of an important pathogen, we exemplify how Mol* has been embedded within various RCSB.org tools—allowing users to view polymer sequence and structure-based annotations integrated from trusted bioinformatics data resources, assess patterns and trends in groups of structures, and view structures of any size and compositional complexity. In addition to being linked to every experimentally determined biostructure and Computed Structure Model made available at RCSB.org, Standalone Mol* is freely available for visualizing any atomic-level or multi-scale biostructure at rcsb.org/3d-view.

3D biostructure↗
DOE OSTI2024

Solving the Orszag–Tang vortex magnetohydrodynamics problem with physics-constrained convolutional neural networks

We study the 2D Orszag–Tang vortex magnetohydrodynamics (MHD) problem through the use of physics-constrained convolutional neural networks (PCNNs) for forecasting the density, ρ, and the magnetic field, B, as well as the prediction of B given the velocity field v of the fluid. In addition to translation equivariance from the convolutional architecture, other physics constraints were embedded: absence of magnetic monopoles, non-negativity of ρ, use of only relevant variables, and the periodic boundary conditions of the problem. The use of only relevant variables and the hard constraint of non-negative ρ were found to facilitate learning greatly. The divergenceless condition ∇·B=0 was implemented as a hard constraint up to machine precision through the use of a magnetic potential to define B=∇×A. Residual networks and data augmentation were also used to improve performance. This allowed for some of the residual models to function as surrogate models and provide reasonably accurate simulations. For the prediction task, the PCNNs were evaluated against a physics-informed neural network, which had the ideal MHD induction equation as a soft constraint. Several models were able to generate highly accurate fields, which are visually almost indistinguishable and have low mean squared error. Only methods with built-in hard constraints produced physical fields with ∇·B=0. The use of PCNNs for MHD has the potential to produce physically consistent real-time simulations to serve as virtual diagnostics in cases where inferences must be made with limited observables.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

JSPEC: A Program for IBS and Electron Cooling Simulation

JSPEC (JLab Simulation Package on Electron Cooling) is an open-source C++ program developed at Jefferson Lab to simulate the evolution of the ion beam under the intrabeam scattering effect and/or the electron cooling effect. JSPEC includes various models of the ion beam, the electron beam, and the friction force, aiming to reflect the latest advances in the field and to provide a useful tool to the community. JSPEC has been benchmarked against other cooling simulation codes and experimental data. It has been used to support the cooler design for JLEIC, an earlier JLab design for the Electron-Ion Collider. A Python wrapper of the C++ code, pyJSPEC, for Python 3.x environment has also been developed and released. It allows users to run JSPEC simulations in a Python environment and makes it possible for JSPEC to collaborate with other accelerator and beam modeling programs, as well as plentiful Python tools in data visualization, optimization, machine learning, etc. In this report, we introduce the features of JSPEC, with a focus on the latest development, and demonstrate how to use JSPEC and pyJSPEC with sample codes and numerical examples.

Accelerator Physics↗
DOE OSTI2022

pyJSPEC - A Python Module for IBS and Electron Cooling Simulation

The intrabeam scattering is an important collective effect that can deteriorate the property of a high-intensity beam and electron cooling is a method to mitigate the IBS effect. JSPEC (JLab Simulation Package on Electron Cooling) is an open-source C++ program developed at Jefferson Lab, which simulates the evolution of the ion beam under the IBS and/or the electron cooling effect. The Python wrapper of the C++ code, pyJSPEC, for Python 3.x environment has been recently developed and released. It allows the users to run JSPEC simulations in a Python environment. It also makes it possible for JSPEC to collaborate with other accelerator and beam modeling programs as well as plentiful python tools in data visualization, optimization, machine learning, etc. In this paper, we will introduce the features of pyJSPEC and demonstrate how to use it with sample codes and numerical results.

Zhang, H.↗
DOE OSTI2020

MSTAR2019 Code Description and User's Manual

This report describes an ideal cascade model of uranium enrichment that includes side feed and side product streams and flexible input options. It is based on the original MSTAR model developed by Ed Von Halle and implemented in a Visual Basic code. The current version allows the user to specify integer numbers of stages or the stage numbers of external flows instead of assays in those flows. The computational engine is written in FORTRAN-90 and is invoked by a user-friendly GUI written in C++. This version of MSTAR has been demonstrated to operate on Linux, Mac, and Windows platforms, and has undergone significant testing and quality analysis. A number of examples are presented to illustrate the operation of the code and guide the user. The code is extremely fast, and results are returned immediately. The input and output have been specially configured for analysis by the environmental sampling team of the International Atomic Energy Agency (IAEA). A number of additional output features are included to assist the user in visualizing computational results and downloading data to files for use in other analysis software.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗