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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 OSTI2024

On Rank Selection for Nonnegative Matrix Factorization

Rank selection, i.e. the choice of factorization rank, is the first step in constructing Nonnegative Matrix Factorization (NMF) models. It is a long-standing problem which is not unique to NMF, but arises in most models which attempt to decompose data into its underlying components. Since these models are often used in the unsupervised setting, the rank selection problem is further complicated by the lack of ground truth labels. In this paper, we review and empirically evaluate the most commonly used schemes for NMF rank selection.

Eswar, Srinivas [Argonne National Laboratory]↗
DOE OSTI2024

The Role of Data Filtering in Open Source Software Ranking and Selection

Faced with more than 100M open source projects, a more manageable small subset is needed for most empirical investigations. More than half of the research papers in leading venues investigated filtering projects by some measure of popularity with explicit or implicit arguments that unpopular projects are not of interest, may not even represent "real" software projects, or that less popular projects are not worthy of study. However, such filtering may have enormous effects on the results of the studies if and precisely because the sought-out response or prediction is in any way related to the filtering criteria.This paper exemplifies the impact of this common practice on research outcomes, specifically how filtering of software projects on GitHub based on inherent characteristics affects the assessment of their popularity. Using a dataset of over 100,000 repositories, we used multiple regression to model the number of stars -a commonly used proxy for popularity- based on factors such as the number of commits, the duration of the project, the number of authors and the number of core developers. Our control model included the entire dataset, while a second filtered model considered only projects with ten or more authors. The results indicated that while certain characteristics of the repository consistently predict popularity, the filtering process significantly alters the relationships between these characteristics and the response. We found that the number of commits exhibited a positive correlation with popularity in the control sample but showed a negative correlation in the filtered sample. These findings highlight the potential biases introduced by data filtering and emphasize the need for careful sample selection in empirical research of mining software repositories. We recommend that empirical work should either analyze complete datasets such as World of Code, or employ stratified random sampling from a complete dataset to ensure that filtering is not biasing the results.

Malviya Thakur, Addi↗
DOE OSTI2024

Selection and Ranking of Experiments from the Halden Database in support of Multiscale Model Validation

Validating fuel performance codes, such as BISON, requires an extensive amount of experiments covering a wide range of operating conditions and fuel types. Within the light-water reactor (LWR) space, there have been several international experimental programs that have contributed to the wealth of available experimental data available for use. One of those international programs, the Halden Reactor Project (HRP), began in 1958 and utilized the Halden Boiling Water Reactor to conduct many highly instrumented experiments until the reactor closed in 2018. Idaho National Laboratory, through the U.S. Department of Energy, has utilized several Halden experiments to perform the initial validation of the BISON code based upon their inclusion in international modeling and simulation benchmarks. Recently, the HRP has provided member organizations a complete copy of all available data, reports, and presentations since the HRP began. This report provides an initial exploration of the data available in the database for use in validating the multiscale models under development in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program for LWR applications. Ranking tables that identify potential validation cases are provided for the high priority models of interest. It was found that some of the recommended high priority experiments correspond to additional rods in existing assemblies already available in the BISON validation suite. It is expected that several of these cases will be incorporated into future NEAMS milestones in the fuels technical area for increased validation of BISON.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

classLog: Logistic regression for the classification of genetic sequences

Introduction Sequencing and phylogenetic classification have become a common task in human and animal diagnostic laboratories. It is routine to sequence pathogens to identify genetic variations of diagnostic significance and to use these data in realtime genomic contact tracing and surveillance. Under this paradigm, unprecedented volumes of data are generated that require rapid analysis to provide meaningful inference. Methods We present a machine learning logistic regression pipeline that can assign classifications to genetic sequence data. The pipeline implements an intuitive and customizable approach to developing a trained prediction model that runs in linear time complexity, generating accurate output rapidly, even with incomplete data. Our approach was benchmarked against porcine respiratory and reproductive syndrome virus (PRRSv) and swine H1 influenza A virus (IAV) datasets. Trained classifiers were tested against sequences and simulated datasets that artificially degraded sequence quality at 0, 10, 20, 30, and 40%. Results When applied to a poor-quality sequence data, the classifier achieved between >85% to 95% accuracy for the PRRSv and the swine H1 IAV HA dataset and this increased to near perfect accuracy when using the full dataset. The model also identifies amino acid positions used to determine genetic clade identity through a feature selection ranking within the model. These positions can be mapped onto a maximum-likelihood phylogenetic tree, allowing for the inference of clade defining mutations. Discussion Our approach is implemented as a python package with code available at https://github.com/flu-crew/classLog .

Zeller, Michael A.↗
DOE OSTI2024

Probing the potential of type V Deep eutectic solvents as sustainable electrolytes

The increasing interest within the scientific community in environmentally friendly solvents has led to a focus on Deep Eutectic Solvents (DES), which have natural components. DES are viewed as alternatives to traditional organic solvents and have the potential to be used as electrolytes. For the first time, transport properties of four Type V Deep Eutectic Salt Solutions (DESS) were accessed to investigate the potential of this technology, selecting precursors ranked as excellent in Eco-Scale metrics. The DESS were composed of terpene and trioctylphosphine oxide (TOPO), and varying concentrations of lithium bis(trifluoromethane)sulfonimide (LiTFSI), and their properties were assessed through self-diffusion, viscosity, density, and conductivity measurements. While Type V DESS are capable of dissolving significant amounts of LiTFSI (up to 30 % molar), their ionic conductivity is low, with values ranging from 3.6·10 –3 to 9.3·10 –2 mS·cm –1 at 25 °C, thus limiting their suitability as electrolytes, for instance, for lithium-ions batteries applications. Similar diffusion coefficients for Li + and TFSI – ions suggest the formation of long-lived ion pairs moving as a neutral species. As a result, future research aims to introduce additives to disrupt contact ion pairs and enhance transport properties, leveraging the sustainable appeal of DES and their use in advanced energy storage technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Web-Based Weatherization Assistant Getting Started Guide

This guide provides introductory information on how to get started in using the web-based Weatherization Assistant audit tool and running the National Energy Audit Tool, Manufactured Home Energy Audit, Multifamily Tool for Energy Audits, and Health and Safety Audit. For new users, this guideline also outlines how you can create a client and start an audit for that client. The Weatherization Assistant is a family of advanced audit tools designed specifically to help states and local weatherization agencies implement the US Department of Energy (DOE) Weatherization Assistance Program. The Weatherization Assistant is developed and maintained by DOE’s Oak Ridge National Laboratory (ORNL). It applies engineering and economic calculations to assist states and agencies in selecting energy-efficient retrofit measures that meet government criteria for cost effectiveness and that can be installed in homes of low-income families enrolled in the program. The Weatherization Assistant can be used to select and rank measures for individual houses, or to establish a priority list of weatherization measures for nearly identical housing types.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Optimizing Solar PV Deployment in Manufacturing: A Morphological Matrix and Fuzzy TOPSIS Approach

The growing energy demand of the industrial sector and the need for sustainable solutions highlight the importance of efficient decision making in solar photovoltaic (PV) implementation. Selecting optimal PV configuration is complex due to the interdependent technical, economic, environmental, and social factors involved. This study introduces an integrated decision-making method combining a morphological matrix and fuzzy TOPSIS to systematically select and rank optimal PV system configurations for manufacturing firms. While the morphological matrix exhaustively examines possible design solutions based on sensing, smart, sustainable, and social (S4) attributes, the fuzzy TOPSIS method ranks the alternatives by handling uncertainty in decision making. A case study conducted in a Mexican manufacturing company validates the methodology’s effectiveness. The optimal PV configuration identified comprehensively addresses operational and sustainability criteria, covering all lifecycle stages. This approach demonstrates quantitative superiority and greater robustness compared to existing fuzzy TOPSIS-based methods for solar PV applications. The findings highlight the practical value of data-driven, multi-criteria decision making for industrial solar energy adoption, enhancing project feasibility, cost efficiency, and environmental compliance. Future research will incorporate discrete event simulation (DES) to further refine energy consumption strategies in manufacturing.

Briceño, Citlaly Pérez↗
DOE OSTI2024

Workflow for Developing and Operating Subsurface Hydrogen Storage Facilities in Porous Reservoirs

Long-duration (seasonal) storage of natural gas (NG), which primarily consists of methane (CH 4 ), has been practiced for more than a hundred years at underground gas storage (UGS) facilities that use depleted hydrocarbon reservoirs, saline aquifers, and salt caverns. To enable hydrogen (H 2 ) to be used as a long-duration, energy-storage medium, similar facilities are envisioned for underground H 2 storage (UHS) of either H 2 or H 2 /NG mixtures. Experience with UGS can be used to guide recommended practices for developing and operating UHS facilities in porous reservoirs. The most important factors (formation/fluid properties and engineering choices) that influence the performance of UHS reservoirs have been identified and quantified in previous studies. These factors and choices influence phenomena that determine the sweep efficiency of the stored working gas. These phenomena include viscous fingering, hysteretic capillary trapping, and gravity override of the working gas, as well as the upconing of nonproductive fluid that determine the sweep efficiency of the stored working gas. This report describes initial recommended-practices and a project-development workflow for UHS facilities that utilize porous reservoirs, based on the current state-of-knowledge about H 2 behavior in the subsurface. The workflow sequentially addresses all aspects of UHS project development, including the identification of H 2 sources and users, site ranking and down-selection, geologic and reservoir-engineering characterization, reservoir design, testing, risk management, commissioning, operations, and monitoring for a UHS facility. The goal is to enable UHS facilities to be developed in an efficient and timely manner, while carefully managing project risks. This workflow is similar to that which has been developed for UGS facilities (see Figure 1 of API, 2022), with the addition of tasks and subtasks specific to H 2 and UHS. The project-development workflow is broken down into three major stages: (1) define the H 2 use case; (2) rank, down-select, and characterize potential, candidate UHS sites; and (3) reservoir design, integrity testing, risk assessment, commissioning, operations, and monitoring for selected UHS sites. Each major stage is further broken down into tasks and subtasks, which are described at a high level. This report also provides more detailed descriptions of all tasks and subtasks that involve reservoir analysis and testing.

08 HYDROGEN↗
DOE OSTI2025

Online Dynamic Mode Decomposition Based System Identification of Multi-Zone Building HVAC Systems

Many works have recently been conducted to reduce the electricity consumption of smart buildings and allow them to support various grid services. Most of these works require accurate system models for the various appliances in the building including heating, ventilation, and air conditioning (HVAC) units. In this paper, we investigate a recursive data-driven system identification strategy to construct the thermal model for a time-varying building with a multi-zone HVAC unit. The online dynamic mode decomposition (DMD)-based strategy is employed to identify the multi-zone thermal building dynamics, where a simple information update (rank-1) is selected to avoid computational complexity. The DMD-based identification strategy is validated using a real gymnasium building equipped with a 4-zone HVAC unit, and its performance is compared with that of the traditional nuclear-norm subspace identification (N2SID) strategy.

Wu, Tumin [University of Tennessee, Knoxville (UTK↗
DOE OSTI2025

PDnetwork

PDnetwork is an interactive online tool designed to visualize the evolution of the co-authorship network in the field of peridynamics. In this network, each node represents a peridynamics author, and each link represents co-authorship between authors. The tool allows users to obtain collaborative measures for authors using selected network metrics and visualize collaborations for specific authors. Additionally, it provides rankings for authors based on selected collaboration metrics and includes links to the author profiles in the Scopus publication database.

Dahal, Biraj [Georgia Institute of Technology, Atl↗
DOE OSTI2024

Sequential Selection for Minimizing the Variance with Application to Crystallization Experiments

For many crystal-based products (e.g., pharmaceuticals, energy storage), the size uniformity is not only a key quality attribute, but sometimes also an indicator of other attributes such as solid purity. This article proposes a sequential selection approach to find a proper experimental setting that leads to high uniformity, or equivalently, small variance for crystal sizes, from the advanced slug flow reaction crystallization process of a model crystal, called manganese oxalate hydrate. The proposed sequential selection approach contains a Bayesian adaptive method to incorporate new uniformity measurements in each step and two design acquisition functions to improve the selection of the most promising experimental setting in terms of minimizing the variance. We study the performance of the proposed approach through multiple synthetic numerical studies, as well as a case study based on data from slug flow crystallization experiments. Throughout these studies, the proposed approach shows competitive performance in identifying the best experimental setting.

Expected improvement↗
DOE OSTI2024

nuclear-score-maximization v1.0

This software library presents efficient and multithreaded implementations of matrix low rank approximation via column selection in C++17 code. The algorithms are described in Fornace, Mark, and Michael Lindsey. "Column and row subset selection using nuclear scores: algorithms and theory for Nystro m approximation, CUR decomposition, and graph Laplacian reduction." arXiv preprint arXiv:2407.01698 (2024). The presented methods are by-and-large ver novel, have provable approximation guarantees, multiple use-cases, and exhibit higher quality approximations on a variety of studied examples.

Fornace, Mark↗
DOE OSTI2025

Rare Earth Extraction and Concentration at Pilot-Scale from North Dakota Coal-Related Feedstocks (Final Technical Report)

The objectives of this project were to design, construct, commission, and operate a pilot-scale system utilizing UND's REE extraction technology from lignite, and complete saleability and economic evaluations of products. The process includes a dilute-acid extraction process from low-rank-coals, followed by selective precipitations and further processing to produce mixed rare earth oxide materials. The pilot was successfully constructed to a 1,000 lb/hr nameplate capacity and tested with over 100 tons of >300-ppm lignite-based feedstocks and produced saleable-quality products during operation. The team successfully attained a TRL status of 6 with the completion and testing of the pilot system, and the technology is poised for demonstration at a commercial scale.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

Spin-crossover (SCO) complexes are materials that exhibit changes in the spin state in response to external stimuli, with potential applications in molecular electronics. It is challenging to know a priori how to design ligands to achieve the delicate balance of entropic and enthalpic contributions needed to tailor a transition temperature close to room temperature. Here, we leverage the SCO complexes from the previously curated SCO-95 data set [Vennelakanti et al. J. Chem. Phys. 159, 024120 (2023)] to train three machine learning (ML) models for transition temperature (T 1/2 ) prediction using graph-based revised autocorrelations as features. We perform feature selection using random forest-ranked recursive feature addition (RF-RFA) to identify the features essential to model transferability. Of the ML models considered, the full feature set RF and recursive feature addition RF models perform best, achieving moderate correlation to experimental T 1/2 values. We then compare ML T 1/2 predictions to those from three previously identified best-performing density functional approximations (DFAs) which accurately predict SCO behavior across SCO-95, finding that the ML models predict T 1/2 more accurately than the best-performing DFAs. In addition, we study ML model predictions for a set of 18 SCO complexes for which only estimated T 1/2 values are available. Upon excluding outliers from this set, the RF-RFA RF model shows a strong correlation to estimated T 1/2 values with a Pearson’s r of 0.82. In contrast, DFA-predicted T 1/2 values have large errors and show no correlation to estimated T 1/2 values over the same set of complexes. Overall, our study demonstrates slightly superior performance of ML models in comparison with some of the best-performing DFAs, and we expect ML models to improve further as larger data sets of SCO complexes are curated and become available for model training.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Applications of fuzzy logic and best-worst method for tritium sensor selection

Accurate assessment of tritium as a fuel source is critical in fusion reactions, necessitating effective sensor evaluation methods. This study investigates a multi-criteria decision-making framework for selecting tritium sensors, integrating fuzzy logic to enhance decision quality. Initial attempts at applying fuzzy logic were found to be too elementary and failed to capture the complexity of multi-criteria selection; this prompted a refined approach that incorporated expert insights and advanced ranking techniques for sensor evaluation. The research used a two-stage methodology. In the first stage, important criteria and sub-criteria for sensor performance were identified and defined. These criteria were then weighted and scored using a fuzzy best-worst method, drawing upon expert opinions to ensure relevance and validity. The second stage involved interpreting information about varying sensors to rank them based on their overall criteria scores, encouraging the selection of the most suitable options. The result of the study is a proposed method for effective sensor selection in fusion reactors, which in turn will significantly improve the reliability of tritium monitoring in fusion applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Quality Ranking of Unary Chloride Salt Property Data Included in MSTDB-TP

Molten salt reactor developers rely on thermal property data to design, license and operate the reactors. The Molten Salt Thermal Database-Thermophysical Properties (MSTDB-TP) was established under the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program and is managed by Oak Ridge National Laboratory to serve as a single source of thermophysical property values measured for a wide variety of molten salt systems for use by researchers, molten salt reactor developers, and regulators. These properties include density, viscosity and thermal diffusivity and conductivity. Published measurements of molten salt properties are lacking for many salts of interest and the data that are available are often inconsistent. This creates a challenge for MSR developers when determining which property values to use when designing their reactors. It is the purpose of this work to apply a consistent ranking system to all data entries that indicates the quality of property values listed in the database. These rankings will be the technical basis for down-selections by the database developers and alert users about the quality of the available property values. MSTDB-TP collects all available property data and indicates preferred data sets or correlations. However, all available data sets are included in the database. Quality assessments and rankings are being applied to data in MSTDB-TP to provide an indication of the quality of each data set independent of consistency with other data. Previous reports detailed the ranking system that was followed and assessments of unary fluoride data sets. Documentation of the quality of data in MSTDB-TP was continued by reviewing and assessing all available sources of density, viscosity and thermal diffusivity or conductivity values for unary chloride salts in MSTDB-TP V3.0 using the same criteria.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Machine Learning to Select Experiments Driven by Fundamental Science and Applications for Targeted Nuclear Data Improvement

This work describes a blueprint for a process that accelerates progress in science by quantitatively answering the following question: What is the optimal combination of fundamental-science and application-driven experiments to maximally reduce pertinent data uncertainties? Answering this question entails solving a high-dimensional and complex optimization problem that is best solved with advanced statistic techniques often classified as machine learning. We apply this process within the framework of nuclear data with the aim to select an experiment combination that will reduce uncertainties in 239 Pu nuclear data for neutron energies between 1 and 600 keV. In this field, fundamental-physics driven data, called differential, look at one nuclear physics observable at a time. They are contrasted to application-driven, integral, data where one or few resulting values inform a broad set of nuclear data across several nuclides and energies. The candidates for integral experiments are criticality measurements that were refined by a genetic algorithm to be maximally sensitive to 239 Pu fission cross sections in the desired energy range. Twenty-three candidate differential experiments were investigated and span multiple nuclear physics observables (e.g., total, capture cross sections) for isotopes appearing in the integral experiments. The optimal combination among these candidate experiments was investigated via generalized least squares fitting, augmented with Gaussian processes to ameliorate statistical irregularities in data, and the D-optimality criterion. The latter evaluates for each pair of candidates the joint reduction in uncertainties of all 12200 nuclear data appearing in the integral experiments compared to the knowledge we have from 168 past experiments, theory, and nuclear data. We chose as differential measurements those that investigate 63 Cu and 239 Pu total cross sections, based on D-optimality rank and feasibility constraints. Two integral (criticality) experiments were selected: An experiment with Al 2 ⁢O 3 and graphite interleaved with Pu and a thick Cu reflector explores 1–30 keV, while we target the 30–600 keV range with an experiment that swaps boron in place of graphite with a different geometry.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗