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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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DOE OSTI2026

Calibration of urban building energy model using smart meter data for district peak load prediction

Urban building energy modeling (UBEM) is a powerful approach to assessing baseline building energy performance and retrofits with new technologies across building stocks in cities. However, the accuracy of UBEM is often constrained by the limited availability of reliable data about building characteristics and operations, such as envelope efficiency levels, HVAC system performance, and end-use load patterns. Existing research has performed UBEM calibration using annual or monthly energy consumption data, which falls short when higher-resolution time series applications are needed, such as peak load prediction for utility operation planning. This study presents a new framework for calibrating building energy models at urban scale using smart meter data, targeting the accurate prediction of summer peak electricity loads to support robust grid planning. The framework first integrates various data sources to enhance baseline input assumptions for building models, and then calibrates the baseline models through a pattern-matching approach. A case study using CityBES and two years of AMI data from over 9000 residential customers in Portland, Oregon, demonstrated the workflow and its effectiveness. The calibrated models achieved a daily peak load mean absolute percentage error of 2.6 % during the heatwave in the calibration year, and 2.0 % in the validation year using another year of AMI data. Using the calibrated models, we analyzed the demand flexibility potential of the district building stock as an application of UBEM calibration. The findings affirm the appropriate use of UBEM for peak electric load forecasting and demand side management at the utility distribution system level.

AMI data↗

DOE OSTI2026

Quantitative 14 N NMR with Monte Carlo Uncertainty Analysis of Nitrate/Nitrite in Alkaline Nuclear Waste

While monitoring of nitrate and nitrite concentrations is important for managing corrosion in nuclear waste systems, existing analytical methods are hindered by turbidity, spectral interference, and delays from sample handling. Here, we demonstrate quantitative 14 N nuclear magnetic resonance (qNMR) spectroscopy as a direct, matrix-tolerant approach for nitrate and nitrite detection at natural abundance. Monte Carlo resampling was integrated into the workflow to quantify random error, establish precision–time tradeoffs, and separate noise-limited uncertainty from systematic bias arising from shimming, transmitter offset, or excitation pulse conditions. Quantification of nitrate and nitrite were validated in controlled alkaline matrix challenges and in 18-component Hanford-type simulants. These results establish 14 N qNMR as a practical, uncertainty-bounded tool for monitoring redox-active nitrogen species in chemically complex environments and provide a generalizable framework for quantitative analysis of quadrupolar nuclei.

Graham, Trent R. [Pacific Northwest National Labor↗

DOE OSTI2022

The Ghost of Performance Reproducibility Past

The importance of ensemble computing is well established. However, executing ensembles at scale introduces interesting performance fluctuations that have not been well investigated. In this paper, we trace our experience uncovering performance fluctuations of ensemble applications (primarily constituting a workflow of GROMACS tasks), and unsuccessful attempts, so far, at trying to discern the underlying cause(s) of performance fluctuations. Is the failure to discern the causative or contributing factors a failure of capability? Or imagination? Do the fluctuations have their genesis in some inscrutable aspect of the system or software? Does it warrant a fundamental reassessment and rethinking of how we assume and conceptualize performance reproducibility? Answers to these questions are not straightforward, nor are they immediate or obvious. We conclude with a discussion about the performance of ensemble applications and ruminate over the implications for how we define and measure application performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Reconstruction of atmospheric neutrinos in DUNE’s horizontal-drift far-detector module

This paper reports on the capabilities in reconstructing and identifying atmospheric neutrino interactions in one of the Deep Underground Neutrino Experiment’s (DUNE) far detector modules, a liquid argon time projection chamber (LArTPC) with horizontal drift (FD-HD) of ionization electrons. The reconstruction is based upon the workflow developed for DUNE’s long-baseline oscillation analysis, with some necessary machine-learning models’ retraining and the addition of features relevant only to atmospheric neutrinos such as the neutrino direction reconstruction. Where relevant, the impact of the detection of the charged particles of the hadronic system is emphasized, and comparisons are carried out between the case when lepton-only information is considered in the reconstruction (as is the case for many neutrino oscillation experiments), versus when all particles identified in the LArTPC were included. Three neutrino direction reconstruction methods have been developed and studied for the atmospheric analyses: using lepton-only information, using all reconstructed particles, and using only correlations from reconstructed hits. The results indicate that incorporating more than just lepton information significantly improves the resolution of both neutrino direction and energy reconstruction. The angle reconstruction algorithms developed in this work result in no strong dependence on particle direction for reconstruction efficiencies or neutrino flavor identification. This comprehensive review of the reconstruction of atmospheric neutrinos in DUNE’s FD-HD LArTPC is the first step towards developing a first neutrino oscillation sensitivity analysis, which will ready DUNE for its first measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

stor4build

The EnergyPlus simulation engine supports modeling and simulation of thermal energy storage (TES) systems in several ways, including using the Python-EMS feature, which extends the operation of the engine with custom code written in Python. Creation of models using this feature can be tedious and error prone, with the connection of the model components to the Python code a particularly troublesome area. The stor4build Python package simplifies this process by modifying an input model to add a selected TES technology (implemented with the Python-EMS feature) and runs the simulation. The package leverages the OpenStudio middleware software development kit to automate this process as much as possible, eliminating potential errors and simplifying usage of EnergyPlus. The package provides objects, functions, and OpenStudio measures that implement the necessary operations to automate the creation of EnergyPlus models that integrate TES technologies with building systems. In addition, two user interfaces are provided: a command line interface and a web application programming interface. The automated process implemented by the package greatly simplifies the modeling and simulation process, allowing for parametric studies to be executed much more efficiently and effectively. The OpenStudio-based workflow is also very flexible and will allow for future additions of new technologies.

DeGraw, JasonWilliam [Oak Ridge National Laborator↗

DOE OSTI2026

ACDC (Automated Campbell Diagram Code) [SWR-26-042]

This application provides a web-based graphical user interface to generating Campbell Diagrams and visualizing mode shapes for OpenFAST turbine models. Determining the aeroelastic stability and dynamic characteristics of wind turbines is a critical step in turbine design and analysis. Historically, extracting natural frequencies and mode shapes from OpenFAST—the industry-standard whole-turbine simulation code—has been a fragmented and tedious process. It required manual model configuration, command-line linearization execution, and complex post-processing via proprietary scripts to handle rotating-frame dynamics. To address these workflow bottlenecks, we present the Automated Campbell Diagram Code (ACDC), an open-source graphical software tool developed by the National Laboratory of the Rockies (NLR) under the DOE-funded Distributed Wind Aeroelastic Modeling (dWAM) project. ACDC streamlines the end-to-end linearization and stability analysis workflow into a single, intuitive cross-platform application. The software guides users through OpenFAST model configuration, definition of operating points, and the automated execution of steady-state trim and linearization simulations. Under the hood, ACDC automates the complex mathematical post-processing steps required for rotating systems, including Multi-Blade Coordinate (MBC) transformations, eigenanalysis, and advanced modal tracking utilizing the Modal Assurance Criterion (MAC) and spectral clustering. Finally, ACDC processes these results to automatically generate Campbell diagrams and features a robust 3D visualization engine to animate full-system mode shapes. By eliminating the reliance on external post-processing environments and manual data manipulation, ACDC significantly accelerates dynamic analysis and lowers the barrier to entry for wind energy researchers and engineers.

Summerville, Brent [National Laboratory of the Roc↗

NASA NTRS2017

Development of a High-Fidelity Simulation Environment for Shadow-Mode Assessments of Air Traffic Concepts

This paper describes the Shadow-Mode Assessment Using Realistic Technologies for the National Airspace System (SMART-NAS) Test Bed. The SMART-NAS Test Bed is an air traffic simulation platform being developed by the National Aeronautics and Space Administration (NASA). The SMART-NAS Test Bed's core purpose is to conduct high-fidelity, real-time, human-in-the-loop and automation-in-the-loop simulations of current and proposed future air traffic concepts for the United States' Next Generation Air Transportation System called NextGen. The setup, configuration, coordination, and execution of realtime, human-in-the-loop air traffic management simulations are complex, tedious, time intensive, and expensive. The SMART-NAS Test Bed framework is an alternative to the current approach and will provide services throughout the simulation workflow pipeline to help alleviate these shortcomings. The principle concepts to be simulated include advanced gate-to-gate, trajectory-based operations, widespread integration of novel aircraft such as unmanned vehicles, and real-time safety assurance technologies to enable autonomous operations. To make this possible, SNTB will utilize Web-based technologies, cloud resources, and real-time, scalable, communication middleware. This paper describes the SMART-NAS Test Bed's vision, purpose, its concept of use, and the potential benefits, key capabilities, high-level requirements, architecture, software design, and usage.

human-in-the-loop↗

NASA NTRSDate not supplied

Discovering Digital Engineering Needs Through Human-Centered Approaches

Digital engineering has the power to transform organizations in profound ways, but digitizing legacy workflows and infusing new technologies into existing practices may not yield the intended results or address the underlying problems or bottlenecks. This paper describes the human-centered approaches used to understand stakeholder challenges and identify digital engineering needs during the design-build-test portion of the systems development lifecycle. Through a series of interactive stakeholder workshops and need-finding activities, key stakeholder needs were identified to help guide the integration of digital engineering technologies. The overarching need was for downstream system development steps to be considered further upstream in the project lifecycle in a manner that allows for proactive and interactive co-constructive idea exploration, problem resolution, and requirements considerations in a collective engagement with engineers and technicians from multiple disciplines to increase efficiency and reduce risks while offering opportunities to improve the final engineered system. Supporting this need was a wide-ranging desire from stakeholders for digital and non-digital support structures for efficient rapid iteration during system development. This work yielded several improvements for system development processes and for digital engineering infusion.

Human-centered Design↗

NASA NTRSDate not supplied

Discovering Digital Engineering Needs Through Human-Centered Approaches

Design Science↗

DOE OSTI2026

Methods development towards automated, physics-informed, quantitative quality control of TRISO-SiC

Tristructural-isotropic (TRISO) fuel particles have been developed as a high-performance fuel for use in high-temperature gas-cooled reactor (HTGR) systems due to their high efficiency and stability under both normal and off-normal conditions. Broader deployment of this technology in advanced nuclear applications may benefit from quantitative quality assurance and quality control (QA/QC) methods that directly link TRISO properties to downstream performance. A key TRISO property is the SiC layer microstructure, which influences fission product retention during irradiation. However, existing QA/QC for the TRISO-SiC microstructure comprises only a qualitative visual inspection; therefore, there is a clear opportunity for the development of quantitative methods for TRISO QA/QC. Here, to this end, previous work has demonstrated an image processing approach to grain boundary (GB) identification and subsequent extraction of microstructural metrics; however, extensive twinning within the SiC layer complicates such analyses because twin GBs significantly influence microstructural metrics but are not expected to contribute to fission product transport. This study presents the initial development, training, and testing of an ML-based image segmentation algorithm designed to identify and remove twin GBs from standard backscattered electron micrographs, providing an industrially applicable, quantitative, and physically meaningful QA/QC approach for the TRISO-SiC microstructure. Although pixel-wise performance metrics for the twin predictions are low, the change in grain area and the number of GB pixels after twin removal predicted by the ML workflow are within 1% of the true values calculated using crystallographic data. This suggests that the model is well capable of predicting overall twin boundary structures and grain morphology, and continued advancement of this approach could enable automated, scalable, and physics-informed QA/QC for TRISO-SiC microstructures, supporting the reliable qualification of coated particle fuels for next-generation reactor systems.

Computer vision↗

DOE OSTI2023

OpenStudio®-ERI (Energy Rating Index (ERI) Workflow) [SWR-18-72] 1.7.0 Released 12/14/2023

The OpenStudio®-ERI project allows calculating an Energy Rating Index (ERI) using the Department of Energy's open-source OpenStudio®/EnergyPlus® simulation platform. The building description is provided in an HPXML file format. The project supports: - ANSI/RESNET/ICC 301© Standard for the Calculation and Labeling of the Energy Performance of Dwelling and Sleeping Units using an Energy Rating Index - ENERGY STAR Certification System for Homes and Apartments Using an ERI Compliance Path - IECC ERI Compliance Alternative (Section R406) - DOE ZERH Certification Using an ERI Compliance Path For more information on running simulations, generating HPXML files, etc., please visit the documentation at https://openstudio-eri.readthedocs.io/en/latest/

Horowitz, Scott↗

DOE OSTI2023

IDAES-PSE 2.0 Release

The Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform is a versatile computational environment offering extensive process systems engineering (PSE) capabilities for optimizing the design and operation of complex, interacting technologies and systems. IDAES enables users to efficiently search vast, complex design spaces to discover the lowest cost, most environmentally sustainable solutions while supporting the full process modeling lifecycle, from conceptual design to dynamic optimization and control. The extensible, open platform empowers users to create models of novel processes and rapidly develop custom analyses, workflows, and end-user applications. IDAES-PSE 2.0.0 Release Highlights Removal of deprecated features from IDAES v1 Update to Pyomo v6.5 – this required a number of updates to support the new NL solver writer and to address some changes in Pyomo Creation of new testing suite for backward compatibility, model robustness and verification More general implementation of the Helmholtz EoS. This brings some new features like standard property diagrams, choice of mass or mole basis, and new state variable options Standardizing names in Heat Exchanger models (breaking change from v2.0.0a2): Control Volumes named hot_side and cold_side Ports names hot_side_inlet, hot_side_outlet, cold_side_inlet and cold_side_outlet Config Blocks names hot_side_config and cold_side_config Config arguments for user provided names for each side: hot_side_name and cold_side_name. Updating Keras surrogate tool to use v1.1 of OMLT New prototype API for model initialization (idaes.core.initialization) The new API uses "Model Initializer" objects instead of class methods, allowing for the definition of multiple initialization routines for a single model A number of common, model agnostic initialization routines have also been defined, including initialization from data, block-decomposition and a general hierarchical approach equivalent to the existing method for common unit models New metadata for thermophysical properties – valid_range This can be used to record the range of values over which a property value can be trusted, such as the range of experimental data used to regress parameters A number of new utility functions have been added to check for properties with values outside the valid range and to set bounds based on this metadata Updated construction of balance expressions in Control Volumes to remove unneeded terms In the past, unneeded terms were added as a constant 0 term, however they will now be dropped entirely from the expression This was necessary due to more strict unit checking in the new Pyomo solver writer which no longer ignores 0 terms Updates to metadata for thermophysical properties to better define known properties and units of measurement This results in more strict enforcement of standard naming for thermophysical and reaction properties Users can still define custom properties, but these must be done explicitly using the define_custom_properties() method instead of being implicitly created by add_property() Updated convergence tester utility tool to support definition of benchmark files (JSON format) and comparison of performance to benchmarks Set default iteration limit for IPOPT in IDAES config to 200 iterations Update scaling of example models to work with new Pyomo NL solver writer Improve testing of extensions and examples infrastructure to avoid need for downloading files Updated distillation column to centralize common functionality and remove a number of Pyomo warnings

IDAES↗

DOE OSTI2026

A scalable framework for efficient coupling of thermal and microstructural simulations in additive manufacturing

Predicting microstructure evolution in metal additive manufacturing (AM) is important for process optimization, but spatiotemporal scale disparities between thermal transport and microstructure evolution create significant challenges for efficient data transfer between simulation codes. To address this, we present Stork, a scalable framework for coupling thermal and microstructural simulations. Stork uses a sparse data representation to identify and store active solidification sub-volumes, enabling highly parallel quad-linear interpolation from coarse thermal grids to fine microstructure grids without large intermediate storage. We demonstrate the framework by coupling the semi-analytic heat transfer code 3DThesis with the time-parallel cellular automata code Toucan. This approach achieves over two orders of magnitude reduction in data generation time and file size compared to prior workflows. Numerical studies show that quad-linear interpolation preserves grain morphology and crystallographic texture in laser powder bed fusion (LPBF) simulations for coarsening ratios up to 16. Overall, Stork provides a scalable pathway for high-throughput, component-scale AM simulations on modern high-performance computing systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Cluster-Graph Fingerprinting: A Framework for Quantitative Analysis of Machine-Learned Interatomic Model Training and Simulation Data

Machine-learned interatomic models represent a significant advancement in simulation methods, extending the predictive ability of first-principles methods to previously inaccessible length and time scales. However, the data-driven nature of these models can lead to difficult-to-detect errors that can compromise prediction accuracy. To address this challenge, we introduce a novel fingerprinting approach based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES) ML-IAM graph-based descriptor. Our strategy enables efficient and statistically rigorous analysis of system configurations used in ML-IAM training and those generated by their application, e.g., in molecular dynamics simulations. We demonstrate that these fingerprints can effectively assess novelty of a configuration relative to an existing data set and determine dissimilarity among individual configurations, which are two key tasks in workflows for active learning-based ML-IAM training, data set curation, and on-the-fly uncertainty quantification.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Optical interference for the guidance of cryogenic focused ion beam milling beyond the axial diffraction limit

Cryogenic focused ion beam (Cryo-FIB) milling has become a standard step in the cryogenic electron tomography (Cryo-ET) workflow and is required to thin cells to electron-semitransparency. However, this destructive process removes the vast majority of the cellular material and raises a critical question: what thin section should be preserved for Cryo-ET analysis? Using a tri-coincident cryogenic FIB-SEM-LM system, we identify an interferometric optical response that can be used for targeting lamella production to fluorescently labeled structures with accuracy beyond the diffraction limit. Here we demonstrate this approach using synthetic samples of fluorescent beads embedded in micron-scale droplets of amorphous ice. We then apply the approach to capture virions inside host cells. Successful targeting is confirmed by Cryo-ET revealing clusters of virions in intracellular vesicles. The method does not require any fluorescent fiducials or axial registration and can be performed on any fluorescently labeled structure that is visible in widefield fluorescence microscopy.

Cryoelectron microscopy↗

DOE OSTI2022

Uncertainty in Thermal Modeling of Spent Nuclear Fuel Casks

Uncertainty is a key metric in computational modeling that must be evaluated for results to have wide ranging applicability. A well characterized uncertainty range is ideal with clear error bars on results that can be presented to stakeholders. In the field of spent fuel cask modeling, this ideal has been historically difficult to achieve in practice because of the computationally intensive nature of the models used and the difficulty assigning reasonable uncertainties to quantities in as-built systems. The work in this report has been conducted to evaluate the overall state of uncertainty and sensitivity in spent fuel cask models and develop methodologies for evaluating these uncertainties. These methodologies must be practical for engineering applications. They should not require excessive computational resources or calendar time to achieve results. In engineering, the model must be on a scale such that it can be changed and adapted throughout a project as new information is discovered and project goals evolve. This report covers three major modeling task areas that provide an overview of the types of sensitivity and uncertainty present in a spent fuel storage and transportation system. Section 3 discusses sensitivity and uncertainty analysis in the effective thermal conductivity model for the fuel region and applies these results to a single assembly model. Section 4 shows sensitivity analysis of a full cask model in the TN-32B and Section 5 demonstrates the overall uncertainty workflow using Coolant Boiling in Rod Arrays – Spent Fuel Storage and STAR-CCM+ developed from the sensitivity work in the preceding sections.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2005

Software to Manage the Unmanageable

In 1995, NASA s Jet Propulsion Laboratory (JPL) contracted Redmond, Washington-based Lucidoc Corporation, to design a technology infrastructure to automate the intersection between policy management and operations management with advanced software that automates document workflow, document status, and uniformity of document layout. JPL had very specific parameters for the software. It expected to store and catalog over 8,000 technical and procedural documents integrated with hundreds of processes. The project ended in 2000, but NASA still uses the resulting highly secure document management system, and Lucidoc has managed to help other organizations, large and small, with integrating document flow and operations management to ensure a compliance-ready culture.

Source record↗

DOE OSTI2024

BIM Interoperability Tool for Improving IFC-based Model Data Exchange Between Architectural Design and Structural Analysis for Linear Piping Components

There is a growing need in the AEC industry for the digitalization of model-based data exchange in BIM workflows. However, users continue to face difficulties exchanging data between BIM-based computer-aided design (CAD) and computer-aided engineering (CAE) software, even with the open, non-proprietary data exchange format called Industry Foundation Classes (IFC). Proposed solutions in academic research focus primarily on building systems, with comparatively little attention to piping models. Therefore, this paper introduces an interoperability tool for enabling piping model data exchange between architectural and structural analysis domains. The tool is tested using a piping model created in Autodesk Revit and shows marked improvement for IFC-based CAD-to-CAE interoperability over existing practice.

97 MATHEMATICS AND COMPUTING↗