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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 253 records · Page 14

Virtual Engineering: Python framework for engineering process design

Virtual Engineering (VE) is a Python software framework designed to accelerate the research and development of engineering processes that are fundamentally defined by multiple unit operations executed in series. VE supports a wide variety of different multi-physics models and integrates them to simulate a complete end-to-end process. To automate the execution of this model sequence, VE provides (i) a robust method to communicate between models, (ii) a high-level, user-friendly interface to set model parameters and enable optimization, and (iii) an overall model-agnostic approach that allows new computational units to be swapped in and out of workflows. Although the VE framework was developed to support the biochemical conversion of biomass to fuel, we have designed each component to easily accommodate new domains and unit models.

09 BIOMASS FUELS↗

Overview of the MCNP6® SQA Plan and Requirements [Memorandum]

For all X Computational Physics Division (XCP) software under the Associate Laboratory Directorate for Weapons Physics (ALDX), the Weapons Research Services Secure Networks and Assurance Group (WRS-SNA) manages the software quality assurance (SQA) plan, requirements and guidance with respect to development processes and tools to meet the broader LANL SQA requirements. Each XCP software product is categorized into one of three software types: Safety Software, Non-Safety Risk Significant Software, and Non-Safety Commercially Controlled Software. In 2018, using LANL Form 2033, the MCNP6 code was categorized by the XCP division as Non-Safety Commercially Controlled Software, provided in Appendix A. Using WRSFORM- 0001U, the MCNP6 code was graded as a Medium Impact software product, provided in Appendix B. Given these determinations, the WRS-AD-0010U SQA plan is followed for all MCNP6 developments, documentation and code releases.

97 MATHEMATICS AND COMPUTING↗

VC3: Virtual Clusters for Community Computation (Final Technical Report)

A traditional HPC computing facility provides a large amount of computing power but has a fixed environment designed to satisfy local needs. This makes it very challenging for users to deploy complex applications that span multiple sites and require specific application software, scheduling middleware, or sharing policies. This project addressed many of these challenges by making it possible for researchers to easily aggregate and share resources, install custom software environments, and deploy clustering frameworks across multiple HPC facilities through the concept of “virtual clusters”. We designed and implemented a prototype virtual cluster facility that enabled unprivileged users to create dynamic aggregations of computing power across multiple sites, deployed with custom middleware and complex software dependencies.

97 MATHEMATICS AND COMPUTING↗

VC3: Virtual Clusters for Community Computation

A traditional HPC computing facility provides a large amount of computing power but has a fixed environment designed to satisfy local needs. This makes it very challenging for users to deploy complex applications that span multiple sites and require specific application software, scheduling middleware, or sharing policies. This project addressed many of these challenges by making it possible for researchers to easily aggregate and share resources, install custom software environments, and deploy clustering frameworks across multiple HPC facilities through the concept of “virtual clusters”. We designed and implemented a prototype virtual cluster facility that enabled unprivileged users to create dynamic aggregations of computing power across multiple sites, deployed with custom middleware and complex software dependencies. This service is hosted at the University of Chicago and available through the site virtualclusters.org.

97 MATHEMATICS AND COMPUTING↗

Open Reproducible Electron Microscopy Data Analysis

Electron microscopy (EM) is a cornerstone technique in the materials and biological sciences capable of imaging structures at nano- to atomic-scale resolution. Advances in technologies mean that one acquires datasets at increasing data rates and sizes. These advancements present enormous opportunities for researchers to understand complex systems. However, processing the resulting large-scale, complex data in a reproducible and shareable way is a real challenge for researchers. The building, managing, and maintaining complex workflows in a reproducible manner requires extensive knowledge in several areas outside the researchers’ core skill sets, such as software engineering, data science, and high-performance computing (HPC). Our work demonstrates an innovative approach to solving these problems, enabling reproducible EM data analysis through container encapsulated pipelines. Using modern container technologies, we encapsulate processing elements and connect them using shared memory. We expose user-friendly, advanced algorithms and tools to allow end users to utilize without expert programming skills. The platform enables reproducible, scalable, shareable pipelines for the analysis and visualization of EM data. Focusing on interoperability, we leverage the DOE and other agencies’ existing investments to provide a powerful software platform for EM data analysis.

Harris, Christopher↗

The STAT7 Code for Statistical Propagation of Uncertainties in Steady State Thermal Hydraulics Analysis of Plate Fueled Reactors

The STAT7 software was developed to perform steady-state thermal hydraulic analyses. Application of the software is for non-power research and test reactors, including conversion to low-enriched uranium fuel of U.S. High-Performance Research Reactors such as MITR-II. Since it can be necessary to repeat analysis during fuel reloading, STAT7 accommodates flexibility in analyzing many realistic aspects of reactor fuel management. STAT7 uses a Monte Carlo approach to model common fabrication parameters and other key reactor analysis uncertainties required for research and test reactor thermal hydraulic analyses. These safety calculations are ultimately intended to protect against high fuel plate temperatures due to critical heat flux or departure from nucleate boiling or onset of flow instability; but additional margin is obtained by basing the limiting safety settings on avoiding onset of nucleate boiling. STAT7 can simultaneously analyze all of the axial nodes of all of the fuel plates and all of the coolant channels for one lateral stripe of a fuel element. The stripes run the length of the fuel, from the bottom to the top. Power splits are calculated for each axial node of each plate to determine how much of the power goes out each face of the plate. By running STAT7 multiple times, full core analysis can be performed by analyzing the margin to onset of nucleate boiling and onset of flow instability for each axial node of each stripe of each plate of each element in the core.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Technical Report

MEST has developed Materials Navigator, a machine-learning software tool, to extract/combine data from disparate sources of materials information, which can be used to make suggestions for new directions of search and discovery of materials. The goal is to create a flexible software which can help materials science researchers quickly focus on a small group of promising materials and conduct fewer and less expensive experiments for maximum impact. Materials domains of interest for the Materials Navigator include solid state electrolytes for batteries, materials for fuel cells, photovoltaics, caloric cooling materials, and permanent magnets. Our solution is useful to materials researchers in academics and industry. To date, the MEST team has already developed a prototype of the Materials Navigator, which can be used to visualize a large number of materials compounds in their “descriptor space” where materials properties are encoded in machine learning based quantities. We have used Materials Navigator to make a list of potential new materials for batteries. It has also led to the experimental discovery of a new tantalum oxide superconductor.

36 MATERIALS SCIENCE↗

Integrated Design of Ultradurable, Low CO 2 Alternative Binder Systems via Machine Learning

This ARPA-E project developed a machine learning tool to use in formulation design of cementitious binders for concrete having 50% less embodied CO 2 and possessing twice the durability compared to concrete based on ordinary portland cement (OPC) binders. The technical focus was on limestone/calcined clay cement (LC3), the leading replacement for OPC. Here, hierarchical machine learning (HML) was used to model the flowability, set time, strength, and durability of LC3 concrete. This methodology identifies latent variables derived from domain knowledge and empirical models that develop an accurate model for a response surface from small datasets. For the flowability metric, particle packing was a dominant factor, while strength and durability were both strongly determined by the fraction of metakaolin and the water:solids ratio. Under constraints of water:binder ratio, material performance metrics, embodied CO 2 , and cost per tonne of OPC, multi-objective optimization was used to design binders parameterized by the mineral composition replacing OPC, particle size distributions, and water:solids ratio. The trained algorithm was able to predict multiple mixes met these performance criteria, and experimental testing validated the predictions. The model demonstrated here is relevant for North America, where pure kaolin deposits are found broadly. The approach is being taken forward into commercial application by Ansatz AI, a materials informatics company founded by PI Washburn and co-PI Poczos. Through collaborations with the cement and concrete industry, and funding from SBIR programs, a commercial software will be developed in future research.

36 MATERIALS SCIENCE↗

STAT7 v1.2 User Guide: The STAT7 Code for Statistical Propagation of Uncertainties in Steady-State Thermal Hydraulics Analysis of Plate-Fueled Reactors

The STAT7 software was developed to perform steady-state, single-phase thermal hydraulics analysis of plate-fueled reactors based on statistical propagation of uncertainties. Application of the software is for non-power research and test reactors, including conversion to low-enriched uranium fuel of U.S. High-Performance Research Reactors such as Massachusetts Institute of Technology Research Reactor. Since it can be necessary to repeat analysis during fuel reloading, STAT7 accommodates flexibility in analyzing many realistic aspects of reactor fuel management. STAT7 uses a Monte Carlo approach to model uncertainty in common fuel fabrication parameters and other key reactor operating parameters required for thermal hydraulics analyses of research and test reactors. These safety calculations are ultimately intended to protect against high fuel plate temperatures due to critical heat flux, or onset of flow instability. STAT7 supports water properties based on the IAPWS-IF97 functions (The International Association for the Properties of Water and Steam Industrial Formulation 1997 for the Thermodynamic Properties of Water and Steam) in addition to the fit functions. STAT7 predicts axial profiles of fuel, cladding, and coolant temperature along a lateral stripe that runs the full length of the fuel plate from the bottom to the top. STAT7 can simultaneously analyze all of the axial nodes of all of the fuel plates and all of the coolant channels for one latera stripe of a fuel element. Power splits are calculated for each axial node of each plate to determine how much of the power goes out each face of the plate. By running STAT7 multiple times, full core analysis can be performed by analyzing the margin to onset of nucleate boiling and onset of flow instability for each axial node of each stripe of each plate of each fuel element in the core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Nuclear Computational Resource Center Progress and Status Report

The Nuclear Computational Resource Center (NCRC) at Idaho National Laboratory (INL), supported by the United States Department of Energy Office of Nuclear Energy (DOE-NE), provides access to supercomputer systems and protected software in support of nuclear energy research and development. The NCRC vision recognizes the central role modeling and simulation plays in nuclear energy innovation as well as ensuring the safe, secure, and efficient operations of existing nuclear energy systems. To accomplish this vision, the NCRC supports processes and systems which provide access to computational tools, supercomputing systems, and training in support of nuclear energy innovation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Multi-Tiered Estimation for Correlation Spectroscopy in 3D (MTECS3D) v0.1

This innovative software estimates rotational diffusion coefficients of particles from X-ray photon correlation spectroscopy (XPCS) data of monodispersed particle systems. It is the first method capable of extracting rotational diffusion information from three-dimensional particle systems using XPCS. Using the angular-temporal cross-correlation of the XPCS images, this software is able to estimate the rotational diffusion coefficients with only a few percent relative errors while requiring minimal prior knowledge of particle structures. This software enhances XPCS analysis capabilities, allowing researchers to study translational and rotational Brownian dynamics of particles in suspension across various temporal and spatial scales.

Hu, Zixi↗

Quantum Software Engineering (Dagstuhl Seminar 24512)

The Dagstuhl Seminar 24512 on "Quantum Software Engineering" was held from December 15 to 20, 2024. It brought together 26 participants from industry and academia from 13 different countries, including senior and junior researchers as well as practitioners in the field of Quantum Software Engineering. The aim of the seminar was to advance software engineering methods and tools for the engineering of hybrid quantum systems by promoting personal interaction and open discussion among researchers who are already working in this emerging area of knowledge. The first day of the seminar was devoted to the topic "When software engineering meets quantum mechanics", while the second day focused on "Quantum software engineering and its challenges." During both days, 16 invited presentations were given. The rest of the seminar was organized into three working groups to address the topics "Quantum Software Design, Modelling and Architecturing", "Adaptive Hybrid Quantum Systems", and "Quantum Software Quality Assurance". The seminar was a very fruitful experience for all participants both in terms of scientific outcomes and in terms of the personal relationships that were generated to jointly address future experiences.

97 MATHEMATICS AND COMPUTING↗

Data Science and Machine Learning in Education

The growing role of data science (DS) and machine learning (ML) in high-energy physics (HEP) is well established and pertinent given the complex detectors, large data, sets and sophisticated analyses at the heart of HEP research. Moreover, exploiting symmetries inherent in physics data have inspired physics-informed ML as a vibrant sub-field of computer science research. HEP researchers benefit greatly from materials widely available materials for use in education, training and workforce development. They are also contributing to these materials and providing software to DS/ML-related fields. Increasingly, physics departments are offering courses at the intersection of DS, ML and physics, often using curricula developed by HEP researchers and involving open software and data used in HEP. In this white paper, we explore synergies between HEP research and DS/ML education, discuss opportunities and challenges at this intersection, and propose community activities that will be mutually beneficial.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Large Language Models (LLMs) for Energy Systems Research

The integration of Large Language Models (LLMs) in energy systems research promises transformative results, as demonstrated in this work, particularly in the realms of information retrieval and legal document analysis. We have developed a chat-based interface, specifically designed to query an extensive corpus of technical reports from the National Renewable Energy Laboratory (NREL). This interface capitalizes on the natural language processing capabilities of LLMs, providing future consumers of NREL research with a user-friendly platform to access and extract valuable information from technical documents, thus enhancing the dissemination of research to the public. In addition to information retrieval, we have employed LLMs to extract renewable energy siting ordinances from a variety of legal documents, a task traditionally driven by significant human labor. This automated extraction not only supports the ongoing development of the high-impact NREL siting ordinance database but also ensures the database's accuracy and comprehensiveness. Crucially, we have augmented the performance of LLMs through the integration of a decision tree framework, resulting in a substantial improvement in extraction accuracy. Comparative analysis with manual efforts has shown that this approach not only rivals but also significantly surpasses human accuracy, heralding increased reliability in legal document analysis for energy systems research. To democratize access to these advancements and foster collaborative research, we introduce the "Energy Language Model" (ELM), an open-source software package. ELM encapsulates the methodologies and tools developed in this work, providing researchers and practitioners with a robust toolkit to conduct similar analyses within their respective domains. Through these contributions, this work underscores the immense potential of LLMs in revolutionizing energy systems research, improving accuracy, efficiency, and accessibility in the field.

automation↗

Ultra High Performance Liquid Chromatography with Quadrupole Time-of-Flight Mass Spectrometry and Fisher Ratio Analysis for Discovery-Based Analysis

The ability to discover minute differences between samples or sample classes for ultrahigh performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF) can be a challenging endeavor especially when these differences are not known a priori. Indeed a typical UHPLC-QTOF analysis time of ~15 minutes can generate over 4 gigabytes of information for a single sample. Implementation of chemometrics such as Fisher ratio (F-ratio) analysis will allow the analyst to quickly and precise probe the chemical differences between different samples or sample classes. F-ratio analysis can be used to find sample or sample class distinguishing compounds reducing the 5 gigabytes of information into a simple, yet informative hit list. Moreover through combinatorial rearrangement, it is possible to determine a F-ratio threshold to separate the real and non-real hits. The F-ratio software presented herein is a semi-automated algorithm that processes the raw, exported .csv files from the SCIEX 500R QTOF in as little as 30 seconds. While further research is needed to modify and perfect the software to deal with high resolution mass spectra precise to 0.0001 Daltons, the current software, precise to 0.1 Da, is able to find significant chemical differences despite some of them being at extremely low concentrations nearing the limit of detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗