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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Symposium MT02: Statistical Mechanics-Based Computational Tools for the Study of Phase Transformation in Complex Materials (Final Report)

Symposium MT02 brought together a diverse and interdisciplinary community of scientists specializing in Statistical Mechanics-based computational modeling to investigate phase transformations in materials exhibiting complex disordered structures. As the demand for materials with extreme performance metrics grows—from aerospace components to next-generation optical fibers—the ability to predict microstructural evolution under non-equilibrium conditions has become paramount. The primary goal of this symposium was to identify, evaluate, and discuss advanced computational tools capable of designing precise manufacturing conditions to tailor material properties efficiently. By fostering a dialogue between computational theorists and experimentalists, the symposium sought to establish new protocols for predicting how processing history—such as cooling rates or strain paths—dictates the final microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation

We report the development of a novel diagnostic tool, named wave function overlap tool (WFOT), designed to evaluate the overlap between wave functions computed at single-reference [i.e., time-dependent density functional theory or configuration interaction singles (CIS)] and multireference (i.e., CASSCF/CASPT2) electronic structure levels of theory. It relies on truncating the single- and multireference WFs to CIS-like expansions spanning the same configurational space and maximizing the molecular orbital overlap by means of a unitary transformation. To demonstrate the functionality of the tool, we calculate the transient spectrum of acetylacetone by evaluating excited state absorption signals with multireference quality on top of single-reference on-the-fly dynamics simulations. Semiautomatic spectra generation is facilitated by interfacing the tool with the COBRAMM package, which also allows one to use WFOT with several quantum chemistry codes such as Gaussian, NWChem, and OpenMolcas. Finally, other exciting possibilities for the utilization of the code beyond the simulation of transient absorption spectroscopy are eventually discussed.

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

MCP-eGridGPT (MCP-Enabled Chatbot with Electrical Power System Analysis and Interactive Visualization Tool) [SWR-25-126]

This software is an advanced chatbot system that integrates the Model Context Protocol (MCP) to provide intelligent electrical power system analysis and automated visualization generation. The system enables users to interact with complex electrical engineering tools through natural language, automatically analyzes power system data for voltage violations and grid health assessment, and generates professional interactive HTML dashboards and reports. Key features include dynamic tool discovery from MCP servers, multi-LLM provider support, intelligent data interpretation using large language models, automated chart generation, and a web-based interface for real-time analysis. The software bridges sophisticated electrical engineering analysis with user-friendly interfaces, making power system diagnostics accessible through conversational AI.

Choi, Seong [National Laboratory of the Rockies (N↗
DOE OSTI2022

More Tools for Visualization and Analysis of Small-Angle Neutron Scattering Data: Descriptions and Examples

With the adoption of drtsans as the data reduction software for the GP-SANS, Bio-SANS and EQ-SANS instruments at ORNL, tools for data visualization and analysis that can be integrated into drtsans scripts are needed to further improve the user experience. New tools that do not need to be incorporated directly into data reduction scripts can also positively impact users during their experiments. In this report, a new set of tools is presented that complements the previous set released. The set includes tools for both fitting data and for visualizing data.

42 ENGINEERING↗
DOE OSTI2018

BESTEST-GSR (Building Energy Simulation Test - Generation Simulation and Reporting) [SWR 18-23]

Building Energy Simulation Test (BESTEST) is an NREL-developed method to validate the qualitative performance of different whole building simulations engines relative to each other. https://www.nrel.gov/docs/legosti/old/6231.pdf For EnergyPlus® and OpenStudio®, generation of test cases, simulation, and reporting has been a manual or partially automated process that typically took a number of months after a new version of EnergyPlus came out. Building Energy Simulation Test - Generation Simulation and Reporting (BESTEST-GSR) was developed to fully automate this process so it is less error-prone, less time-consuming, and can be quickly run on request for any development branch of EnergyPlus and OpenStudio. The initial use case is to directly support OpenStudio and EnergyPlus development, but the software is configured to support use by external software developers that build tools on top of EnergyPlus and/or OpenStudio. Tools built on top of OpenStudio can leverage the test generation, simulation, and reporting, while tools built on EnergyPlus can leverage the test simulation and reporting. The model generation is accomplished by running OpenStudio measures for envelope, heating, or cooling test cases. At this stage the specified weather file required for a specific test case is assigned to the model. Simulation is enabled using the OpenStudio Command Line Interface (CLI) to run a series of OpenStudio and Reporting measures to a specified seed model. The specified workflow is defined with an OpenStudio OSW file. The first measure generates the test case model, while the second measure is a reporting measure that runs after the simulation to collect necessary simulation results from the EnergyPlus SQL file. The Reporting stage gathers data from individual OpenStudio OSW files and populates a series of BESTEST Microsoft Excel spreadsheets. BESTEST-GSR also gathers zip files from individual simulations for diagnostic purposes.

Goldwasser, David↗
DOE OSTI2021

Dolomites in hydrated fine-grained Antarctic micrometeorites: Effective tools for analyzing secondary processes

We report detailed transmission electron microscope (TEM) observations of carbonates from one hydrated fine-grained Antarctic micrometeorite (H-FgMM). These carbonates show the occurrence of complex chemical variations and microstructures that provide important evidence regarding the formation and evolution of rarely analyzed H-FgMMs. The chemical variations were identified at both micrometer and nanometer scales, indicating that these carbonates formed under localized fluid conditions that suggest a variable chemical microenvironment. Individual carbonates grew from isolated reservoirs of fluid. Moreover, these carbonates contain manganese amounts almost twice as high as those measured in CM chondrites but similar to those identified in CI chondrites. Their particular compositions indicate reducing and progressively evolving conditions in the fluid from which these carbonates precipitated, probably due to water consumption during phyllosilicates formation. In addition to the compositional variability, microstructural features are pervasive in these carbonates, similar to those described in heavily shocked meteorites indicating that these carbonates were probably modified during shock processes after their formation. Since carbonates are highly susceptible to shock metamorphism, we suggest that it is essential to investigate their structure in detail before interpreting the isotopic measurements related to the time of their formation. Additionally, associated with carbonates, ubiquitous phosphates were identified in the micrometeorite analyzed. Future studies of these mineral associations will provide us further insight into the formation and evolution of asteroids, especially since they were both identified in the surface materials of Ryugu and Bennu.

58 GEOSCIENCES↗
DOE OSTI2016

Low-Carbon City Policy Databook: 72 Policy Recommendations for Chinese Cities from the Benchmarking and Energy Savings Tool for Low Carbon Cities

This report is designed to help city authorities evaluate and prioritize more than 70 different policy strategies that can reduce their city’s energy use and carbon-based greenhouse gas emissions of carbon dioxide (CO 2 ) and methane (CH 4 ). Local government officials, researchers, and planners can utilize the report to identify policies most relevant to local circumstances and to develop a low carbon city action plan that can be implemented in phases, over a multi-year timeframe. The policies cover nine city sectors: industry, public and commercial buildings, residential buildings, transportation, power and heat, street lighting, water & wastewater, solid waste, and urban green space. See Table 1 for a listing of the policies. Recognizing the prominence of urban industry in the energy and carbon inventories of Chinese cities, this report includes low carbon city policies for the industrial sector. The policies gathered here have proven effective in multiple locations around the world and have the potential to achieve future energy and carbon savings in Chinese cities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Molecular Optoelectronics (Final Technical Report)

The project developed new theoretical tools for analysis of nanodevices subjected to external optical and bias driving. Traditional theoretical techniques for molecular optoelectronics are either based on kinetic schemes or utilize quasiparticle description. The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient in (usual for molecular optical spectroscopy) many body states description of the system. We developed a new technique - the Hubbard nonequilibrium Green's functions method - which allows to avoid shortcomings of standard theoretical approaches. The Hubbard NEGF was applied to analysis of experimental measurements of photoinduced current and bias-induced electroluminescence in STM molecular junctions. We also demonstrated practical usefulness of the Hubbard NEGF within newly proposed universal theory of current-induced forces for nonadiabatic molecular dynamics which generalizes celebrated Head-Gordon and Tully expression for electronic friction. Finally, following latest trends in laser techniques we studied local responses (local fluxes and local noise spectroscopy) of biased junctions as a source of information not accessible by total responses (total fluxes and noises) of the system.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

MANIPULATE-2020: An Interface Tool for Nuclear Data Processing

This report provides basic background data on the Manipulate-2020 code. This code is used for processing and "manipulation" of nuclear data in support of radiation metrology applications. The code is made available on the open GitHub repository and is available to the general nuclear data community.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Green's function methods for multiphysics simulations (Final Report)

Green's functions are important tools for analyzing mathematical properties of partial differential equations (PDEs), and for numerically solving PDEs, especially when equations for the same operator but with multiple right hand sides need to be solved simultaneously. This proposal aims at developing efficient and accurate numerical methods for computing Green's functions, which can be used to tackle a challenging question in multiphysics simulation of DOE-mission science problems: how to couple quantum physics with classical physics. The key mathematical difficulty is properly formulate a "boundary condition" for the region described by quantum physics, and conventional approaches often model such boundary conditions in an empirical way. The proposed Green's function methods use the Dirichlet-to-Neumann map to formulate a boundary condition that is non-empirical and can couple the quantum and classical regions in an in principle exact way. The key ingredient of the new methods is to construct the Dirichlet-to-Neumann map in an efficient, accurate and versatile manner. The new methods have provably low complexity and are ideally suited for massively parallel and emerging many-core computational systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Battery State of Health Estimator: Cooperative Research and Development Final Report

NREL has developed a software tool to enable Renewance to estimate the degradation of batteries from basic information such as the type of battery and the application of that battery during its first life, so that used batteries may be evaluated for potential repurposing at low cost. This software tool utilizes NREL's BLAST-Lite battery degradation modeling code, which was updated with additional models for commercially produced lithium-ion batteries as a part of this CRADA. The software tool enables users to input details such as battery type and application so that lifetime estimates can be made without any programming or expert battery knowledge. The application input loads in saved values for parameters such as cycles per year, depth-of-discharge, and other battery operating parameters from a file defined by Renewance. These parameters may be modified to refine simulations for specific batteries. The software tool also incorporates a degradation model optimization tool, whereby existing battery degradation models may be tuned according to measured battery health. This ensures that new models still predict degradation behaviors expected from a certain battery chemistry, but with the overall degradation rate tuned to a specific battery make and model. The new model can then be saved for estimating the degradation of other similar batteries. An additional task was planned to utilize machine-learning to enable battery health diagnosis from rapid EIS measurements to accelerate the screening of used batteries. This task was not completed due to lack of available data for training a machine-learning model. CRADA benefit to DOE, Participant, and US Taxpayer: Further development of open-source software tool BLAST-Lite for predicting the lifetime of commercially produced Lithium-ion batteries (NREL SWR-22-69).

25 ENERGY STORAGE↗
DOE OSTI2024

Hydropower Flexibility Framework (Final Technical Report)

The Hydropower Flexibility Framework (HFF) tool focuses on providing the hydropower community with an effective means of assessing optimized hydropower plant outcomes. This tool combines both site specific characteristics, which act to constrain plant operation, and the hydrologic and grid characteristics which drive hydropower plant operation. The hydropower community faces a confluence of factors which drive the importance of developing such a capability, including an aging hydropower fleet subject to a range of modernization opportunities, a large number of hydropower plant relicensing activities which may affect operational requirements, an electrical grid with increasing levels of variable resources which must be balanced to maintain grid stability, and climate change influencing riverine hydrologic patterns outside of design characteristics. With support from the hydropower community, the project team developed the HFF tool and demonstrated the tool through a series of Use Cases. This guidance was developed as a part of the larger HFF tool User’s Manual (see Appendix B), a resource designed to inform other users and to empower community uptake of the tool. The HFF tool, hosted at https://hfftool.com/, was developed with the support of the U.S. Department of Energy (DOE) Water Power Technologies Office (WPTO). EPRI is currently exploring alternatives to support the continued maintenance and functionally of the online tool.

13 HYDRO ENERGY↗
NASA NTRS1992

Integration of tools for the Design and Assessment of High-Performance, Highly Reliable Computing Systems (DAHPHRS), phase 1

Systems for Space Defense Initiative (SDI) space applications typically require both high performance and very high reliability. These requirements present the systems engineer evaluating such systems with the extremely difficult problem of conducting performance and reliability trade-offs over large design spaces. A controlled development process supported by appropriate automated tools must be used to assure that the system will meet design objectives. This report describes an investigation of methods, tools, and techniques necessary to support performance and reliability modeling for SDI systems development. Models of the JPL Hypercubes, the Encore Multimax, and the C.S. Draper Lab Fault-Tolerant Parallel Processor (FTPP) parallel-computing architectures using candidate SDI weapons-to-target assignment algorithms as workloads were built and analyzed as a means of identifying the necessary system models, how the models interact, and what experiments and analyses should be performed. As a result of this effort, weaknesses in the existing methods and tools were revealed and capabilities that will be required for both individual tools and an integrated toolset were identified.

Scheper, C.↗
NASA NTRS2020

Structural Model Tuning Tool: User's Reference Manual

This report presents an efficient approach for tuning finite element models to match the measured ground vibration test and static test data. Frequencies, mode shapes, total weight, location of the center of gravity, and static deformation computed from the finite element model are matched to the measured data. The model tuning procedure used in this work is based on solving an optimization problem in which the errors for the considered metrics, between the finite element prediction and the measured data, are minimized. Analytical sensitivity values of performance indices are computed using the NASTRAN-generated sensitivity values together with the in-house computer codes, which allow for faster computational time and the use of gradient-based optimizers. The method is applied to the Aerostructures Test Wing IV model. The study shows that the military standard and the National Aeronautics and Space Administration standard for comparing analytical and experimental modal data are all satisfied. The final finite element model correlates well with the test data. The flutter speed decreases by 8.91 percent after model tuning compared with the original Aerostructures Test Wing IV design.

Chan-gi Pak↗
DOE OSTI2020

MN Solar Pathways: Solar Deployment Strategies-Modeling and Case Studies

As part of the Minnesota Solar Pathways project, funded in part by the Department of Energy’s Solar Energy Technologies Office, Clean Power Research (CPR) developed a Solar Deployment Strategies modeling tool to calculate the economic impacts and market incentives created by different solar portfolios and rate structures. CPR developed the tool using Minnesota-specific data and assumptions. The case studies described in this report provide insight into possible pathways toward the state goal of 10% solar, but the emphasis of the report is the demonstration of the tool in use cases that can be expanded and modified in future years as needs change.

14 SOLAR ENERGY↗
DOE OSTI2019

NETL CO2U openLCA Results Contribution Tool

The NETL CO2U openLCA Results Contribution Tool is part of the NETL CO2U LCA Guidance Toolkit for Carbon Utilization funding recipients to meet their LCA requirements. The toolkit includes the following files: NETL CO2U LCA Guidance Document, NETL CO2U openLCA LCI Database, NETL CO2U openLCA Results Contribution Tool, NETL CO2U LCA Documentation Spreadsheet, and NETL CO2U LCA Report Template. The NETL CO2U openLCA Results Contribution Tool is used in conjunction with the NETL CO2U openLCA LCI Database to create charts for the NETL CO2U LCA Report Template.

Source record↗
DOE OSTI2017

Development of Chemical and Metabolite Sensors for Rhodococcus opacus PD630

Rhodococcus opacus PD630 is a non-model, gram positive bacterium that possesses desirable traits for biomass conversion, including consumption capabilities for lignocellulose-based sugars and toxic lignin-derived aromatic compounds, significant triacylglycerol accumulation, relatively rapid growth rate, and genetic tractability. However, few genetic elements have been directly characterized in R. opacus, limiting its application for lignocellulose bioconversion. Here, we report the characterization and development of genetic tools for tunable gene expression in R. opacus, including: 1) six fluorescent reporters for quantifying promoter output, 2) three chemically inducible promoters for variable gene expression, and 3) two classes of metabolite sensors derived from native R. opacus promoters that detect nitrogen levels or aromatic compounds. Using these tools, we also provide insights into native aromatic consumption pathways in R. opacus. Overall, this work expands the ability to control and characterize gene expression in R. opacus for future lignocellulose-based fuel and chemical production.

09 BIOMASS FUELS↗