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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Enhancing the hunt for new phenomena in dijet final states using anomaly detection filters at the high-luminosity large Hadron Collider

In the realm of dijet searches in high-energy physics, a significant challenge has emerged: with experiments producing more and more data, the traditional methods of using analytic functions to describe dijet mass spectra start to fail. Here, to address this, we suggest the application of an anomaly detection approach to eliminate less interesting background events based on event final states. This method not only bypasses the limitations of conventional background models but also significantly enhances our ability to detect potential signals of new physics. Through simulations that mimic the conditions of the upcoming high-luminosity large Hadron collider, we demonstrate the strength and efficiency of this approach in dealing with large data volumes. The integration of unsupervised machine learning into our experimental framework paves the way for a promising avenue to unveil hidden physics discoveries within the overwhelming influx of data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

NEWTS Argonne Geothermal Geochemical Database with CoDART

A database of geochemical compositions of aqueous species in potential geothermal resources. The NETL NEWTS team has formatted the original Argonne V2 database for Charge Balance, Input into OLI Studio, and Input into GWB. (Geochemist WorkBench) In addition, some missing species in the original database were predicted using machine learning techniques within CoDart software, a public ML software developed by the Nation Energy Technology Laboratory. We have made the Input into CoDart and one example output from CoDart available in this dataset.

Aqueous Chemistry↗
DOE OSTI2017

Seamless Digital Environment – Data Analytics Use Case Study

Multiple research efforts in the U.S Department of Energy Light Water Reactor Sustainability (LWRS) Program studies the need and design of an underlying architecture to support the increased amount and use of data in the nuclear power plant. More specifically the three LWRS research efforts; Digital Architecture for an Automated Plant, Automated Work Packages, Computer-Based Procedures for Field Workers, and the Online Monitoring efforts all have identified the need for a digital architecture and more importantly the need for a Seamless Digital Environment (SDE). A SDE provides a mean to access multiple applications, gather the data points needed, conduct the analysis requested, and present the result to the user with minimal or no effort by the user. During the 2016 annual Nuclear Information Technology Strategic Leadership (NITSL) group meeting the nuclear utilities identified the need for research focused on data analytics. The effort was to develop and evaluate use cases for data mining and analytics for employing information from plant sensors and database for use in developing improved business analytics. The goal of the study is to research potential approaches to building an analytics solution for equipment reliability, on a small scale, focusing on either a single piece of equipment or a single system. The analytics solution will likely consist of a data integration layer, predictive and machine learning layer and the user interface layer that will display the output of the analysis in a straight forward, easy to consume manner. This report describes the use case study initiated by NITSL and conducted in a collaboration between Idaho National Laboratory, Arizona Public Service – Palo Verde Nuclear Generating Station, and NextAxiom Inc.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Physics-Informed Neural Network Solution of Point Kinetics Equations for a Nuclear Reactor Digital Twin

A digital twin (DT) for nuclear reactor monitoring can be implemented using either a differential equations-based physics model or a data-driven machine learning model. The challenge of a physics-model-based DT consists of achieving sufficient model fidelity to represent a complex experimental system, whereas the challenge of a data-driven DT consists of extensive training requirements and a potential lack of predictive ability. We investigate the performance of a hybrid approach, which is based on physics-informed neural networks (PINNs) that encode fundamental physical laws into the loss function of the neural network. We develop a PINN model to solve the point kinetic equations (PKEs), which are time-dependent, stiff, nonlinear, ordinary differential equations that constitute a nuclear reactor reduced-order model under the approximation of ignoring spatial dependence of the neutron flux. The PINN model solution of PKEs is developed to monitor the start-up transient of Purdue University Reactor Number One (PUR-1) using experimental parameters for the reactivity feedback schedule and the neutron source. The results demonstrate strong agreement between the PINN solution and finite difference numerical solution of PKEs. We investigate PINNs performance in both data interpolation and extrapolation. For the test cases considered, the extrapolation errors are comparable to those of interpolation predictions. Extrapolation accuracy decreases with increasing time interval.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

PROVIDING PLANT DATA ANALYTICS THROUGH A SEAMLESS DIGITAL ENVIRONMENT

As technology continues to evolve and become more integrated into a worker’s daily routine in the Nuclear Power industry the need for easy access to data becomes a priority. Not only does the need for data increase but the amount of data collected increases. In most cases the data is collected and stored in various software applications, many of which are legacy systems, which do not offer any other option to access the data except through the application’s user interface. Furthermore the data gets grouped in “silos” according to work function and not necessarily by subject. Hence, in order to access all the information needed for a particular task or analysis one may have to access multiple applications to gather all the data needed. The industry and the research community have identified the need for a digital architecture and more importantly the need for a Seamless Digital Environment. An SDE provides a means to access multiple applications, gather the data points needed, conduct the analysis requested, and present the result to the user with minimal or no effort by the user. In addition, the nuclear utilities have identified the need for research focused on data analytics. The effort should develop and evaluate use cases for data mining and analytics for employing information from plant sensors and database for use in developing improved business analytics. Idaho National Laboratory is leading such effort, which is conducted in close collaboration with vendors, nuclear utilities, Institute of Nuclear Power Operations, and Electric Power Research Institute. The goal of the study is to research potential approaches to building an analytics solution for equipment reliability, on a small scale, focusing on either a single piece of equipment or a single system. The analytics solution will likely consist of a data integration layer, predictive and machine learning layer and the user interface layer that will display the output of the analysis in a straight forward, easy to consume manner. This paper will describe the study and the initial results.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Vulnerabilities in Artificial Intelligence and Machine Learning Applications and Data

Artificial intelligence (AI) applications driven by machine learning (ML) are transformational technologies within the international nuclear security regime. Advancements realized by AI—faster and improved data insights, more efficient and automated processes, reductions in human error—enable nuclear security applications such as behavior analysis for insider threat mitigation, source tracking of stolen nuclear material, and facial recognition software for physical protection. In addition to the advantages, however, there are also inherent vulnerabilities and threats associated with its use and risk mitigations must be built into any AI/ML-enabled systems. This work provides a background on AI and ML and different data types used in the field, including open-source intelligence information (OSINT) that is discoverable by AI tools and application data that are used by AI tools for decision-making and automation. Current and potential AI applications and vulnerabilities related to their use within the nuclear security regime are also discussed.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2026

Investigation of the Effect of Framework Flexibility on Adsorption in SIFSIX-3-Cu using a Machine-Learned Force Field

Metal-organic frameworks (MOFs) are a promising class of adsorbents. The performance of MOF sorbents relies on high selectivity and low regeneration energy. This work focuses on the use of machine learned force fields (MLFFs) to model adsorption in a flexible MOF, SIFSIX-3-Cu. A DeePMD-based MLFF was trained to reproduce DFT (PBE+D3) energies, forces, and stresses, using an iterative sampling scheme combining sampling based on molecular dynamics, Monte Carlo, and geometry optimization to capture both attractive and repulsive regions of the potential energy surface. Flexibility of the MOF was explicitly included in this model. Hybrid Monte Carlo/molecular dynamics (MC/MD) simulations using the MLFF predicted adsorption isotherms in good agreement with experimental data for a range of pressures (40 Pa – 104 Pa) in contrast to rigid models, which overpredict CO2 adsorption at low pressures. The improvement was the result of a description of the variability of fluorine-fluorine diagonal distances at adsorption sites. This detailed description of flexibility afforded by the MLFF resulted in more accurate predictions adsorption isotherms when compared to the experimentally measured values. These results underscore the importance of including framework flexibility when modeling adsorption phenomena in MOFs, particularly for low pressure applications and provide a robust procedure for training MLFF models for MOFs.

Atomistic Simulation↗
DOE OSTI2024

An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations

Solubility of redox-active molecules is an important determining factor of the energy density in redox flow batteries. However, the advancement of electrolyte materials discovery has been constrained by the absence of extensive experimental solubility datasets, which are crucial for leveraging data-driven methodologies. In this study, we design and investigate a highly automated workflow that synergizes a high-throughput experimentation platform with a state-of-the-art active learning algorithm to significantly enhance the solubility of redox-active molecules in organic solvents. Our platform identifies multiple solvents that achieve a remarkable solubility threshold exceeding 6.20 M for the archetype redox-active molecule, 2,1,3-benzothiadiazole, from a comprehensive library of more than 2000 potential solvents. Significantly, our integrated strategy necessitates solubility assessments for fewer than 10% of these candidates, underscoring the efficiency of our approach. Our results also show that binary solvent mixtures, particularly those incorporating 1,4-dioxane, are instrumental in boosting the solubility of 2,1,3-benzothiadiazole. Beyond designing an efficient workflow for developing high-performance redox flow batteries, our machine learning-guided high-throughput robotic platform presents a robust and general approach for expedited discovery of functional materials.

25 ENERGY STORAGE↗
DOE OSTI2020

Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies

The current pandemic demands a search for therapeutic agents against the novel coronavirus SARS-CoV-2. In this work, we present an efficient computational strategy that combines machine learning (ML)-based models and high-fidelity ensemble docking studies to enable rapid screening of possible therapeutic ligands. Targeting the binding affinity of molecules for either the isolated SARS-CoV-2 S-protein at its host receptor region or the S-protein:human ACE2 interface complex, we screen ligands from drug and biomolecule data sets that can potentially limit and/or disrupt the host-virus interactions. Top scoring one hundred eighty-seven ligands (with 75 approved by the Food and Drug Administration) are further validated by all atom docking studies. Important molecular descriptors ( 2 χ n , topological surface area, and ring count) and promising chemical fragments (oxolane, hydroxy, and imidazole) are identified to guide future experiments. Overall, this work expands our knowledge of small-molecule treatment against COVID-19 and provides a general screening pathway (combining quick ML models with expensive high-fidelity simulations) for targeting several chemical/biochemical problems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Enabling Computation on Sensitive Data in International Safeguards with Privacy-Preserving Encryption Techniques

Privacy-preserving machine learning is a field of study that explores how to protect and preserve the privacy of sensitive data while allowing the data to be used by machine learning algorithms. This field has had substantial industry investment due to heightened concerns about privacy in the technology industry, with a focus in two broad application areas: financial services and healthcare. Numerous privacy-preserving methods have also been proposed for international safeguards, but they have been difficult to enact because the data they require is con- sidered sensitive or proprietary by the nuclear facility operator. This work examines how current privacy-preserving approaches might be used to enable the International Atomic Energy Agency (IAEA) to use that data to contribute to a safeguards conclusion about a state while giving nuclear operators confidence that their sensitive data is adequately protected. This paper begins by exploring several broad categories of privacy-preserving techniques including homomorphic encryption, secure multiparty computation, secure enclaves, and zero-knowledge proofs. Then we discuss some of the security considerations related to using these methods, potential use cases, and a conceptual system design for applying privacy-preserving methods in international safeguards.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Machine Learning Emulation of Spatial Deposition from a Multi-Physics Ensemble of Weather and Atmospheric Transport Models

In the event of an accidental or intentional hazardous material release in the atmosphere, researchers often run physics-based atmospheric transport and dispersion models to predict the extent and variation of the contaminant spread. These predictions are imperfect due to propagated uncertainty from atmospheric model physics (or parameterizations) and weather data initial conditions. Ensembles of simulations can be used to estimate uncertainty, but running large ensembles is often very time consuming and resource intensive, even using large supercomputers. In this paper, we present a machine-learning-based method which can be used to quickly emulate spatial deposition patterns from a multi-physics ensemble of dispersion simulations. We use a hybrid linear and logistic regression method that can predict deposition in more than 100,000 grid cells with as few as fifty training examples. Logistic regression provides probabilistic predictions of the presence or absence of hazardous materials, while linear regression predicts the quantity of hazardous materials. The coefficients of the linear regressions also open avenues of exploration regarding interpretability—the presented model can be used to find which physics schemes are most important over different spatial areas. A single regression prediction is on the order of 10,000 times faster than running a weather and dispersion simulation. However, considering the number of weather and dispersion simulations needed to train the regressions, the speed-up achieved when considering the whole ensemble is about 24 times. Ultimately, this work will allow atmospheric researchers to produce potential contamination scenarios with uncertainty estimates faster than previously possible, aiding public servants and first responders.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Classifying and analyzing small-angle scattering data using weighted k nearest neighbors machine learning techniques

A consistent challenge for both new and expert practitioners of small-angle scattering (SAS) lies in determining how to analyze the data, given the limited information content of said data and the large number of models that can be employed. Machine learning (ML) methods are powerful tools for classifying data that have found diverse applications in many fields of science. Here, ML methods are applied to the problem of classifying SAS data for the most appropriate model to use for data analysis. The approach employed is built around the method of weighted k nearest neighbors (wKNN), and utilizes a subset of the models implemented in the SasView package (https://www.sasview.org/) for generating a well defined set of training and testing data. The prediction rate of the wKNN method implemented here using a subset of SasView models is reasonably good for many of the models, but has difficulty with others, notably those based on spherical structures. A novel expansion of the wKNN method was also developed, which uses Gaussian processes to produce local surrogate models for the classification, and this significantly improves the classification accuracy. Further, by integrating a stochastic gradient descent method during post-processing, it is possible to leverage the local surrogate model both to classify the SAS data with high accuracy and to predict the structural parameters that best describe the data. The linking of data classification and model fitting has the potential to facilitate the translation of measured data into results for both novice and expert practitioners of SAS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A surrogate-model-based approach for estimating the first and second-order moments of offshore wind power

Power curve, the functional relationship that governs the process of converting a set of weather variables experienced by a wind turbine into electric power, is widely used in the wind industry to estimate power output for planning and operational purposes. Existing methods for power curve estimation have three main limitations: (i) they mostly rely on wind speed as the sole input, thus ignoring the secondary, yet possibly significant effects of other environmental factors, (ii) they largely overlook the complex marine environment in which offshore turbines operate, potentially compromising their value in offshore wind energy applications, and (ii) they solely focus on the first-order properties of wind power, with little (or null) information about the variation around the mean behavior, which is important for ensuring reliable grid integration, asset health monitoring, and energy storage, among others. In light of that, this study investigates the impact of several wind-and wave-related factors on offshore wind power variability, with the ultimate goal of accurately predicting its first two moments. Further, our approach couples OpenFAST—a multi-physics wind turbine simulator—with Gaussian Process (GP) regression to reveal the underlying relationships governing offshore weather-to-power conversion. We first find that a multi-input power curve which captures the combined impact of wind speed, direction, and air density, can provide double-digit improvements, in terms of prediction accuracy, relative to univariate methods which rely on wind speed as the sole explanatory variable (e.g. the standard method of bins). Wave-related variables are found not important for predicting the average power output, but interestingly, appear to be extremely relevant in describing the fluctuation of the offshore power around its mean. Tested on real-world data collected at the New York/New Jersey bight, our proposed multi-input models demonstrate a high explanatory power in predicting the first two moments of offshore wind generation, testifying their potential value to the offshore wind industry.

17 WIND ENERGY↗
DOE OSTI2022

Neural-network based collision operators for the Boltzmann equation

Kinetic gas dynamics in rarefied and moderate-density regimes have complex behavior associated with collisional processes. These processes are generally defined by convolution integrals over a high-dimensional space (as in the Boltzmann operator), or require evaluating complex auxiliary variables (as in Rosenbluth potentials in Fokker-Planck operators) that are challenging to implement and computationally expensive to evaluate. In this work, we develop a data-driven neural network model that augments a simple and inexpensive BGK collision operator with a machine-learned correction term, which improves the fidelity of the simple operator with a small overhead to overall runtime. The composite collision operator has a tunable fidelity and, in this work, is trained using and tested against a direct-simulation Monte-Carlo (DSMC) collision operator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Single-cell chromatin accessibility and cis -regulatory element analyses in plants using the scPlantReg platform

Understanding gene regulation is fundamental to plant improvement, but the lack of plant-specific single-cell assay for transposase-accessible chromatin using sequencing (scATAC-seq) frameworks and cross-species databases has limited insights into cell-type-specific cellular regulation. Here we present ‘scPlantReg’, an integrated framework and database for plant scATAC-seq data. scPlantReg supports end-to-end analyses from raw data processing to biological interpretation and features ‘scATACtor’, a supervised machine-learning approach that outperforms existing tools for cell-type annotation. We applied scPlantReg to pearl millet to characterize cell-type-specific chromatin accessibility and identify validated activating and repressing accessible chromatin regions (ACRs), revealing WRKY transcription factors as potential regulators of xylem development. Furthermore, we reanalysed scATAC-seq datasets from 8 plant species, spanning 11 tissues and multiple developmental stages, enabling cross-species comparisons. Furthermore, these analyses uncovered conserved regulatory programmes, including AP2/EREBP-associated ACRs linked to cell wall development and cell-type-conserved TFs across grasses. Collectively, scPlantReg provides a general framework and resource for comparative regulatory analysis in plants.

Epigenomics↗
DOE OSTI2020

Active Learning-driven Quantitative Synthesis-Structure-Property Relations for Improving Performance and Revealing Active Sites of Nitrogen-Doped Carbon for the Hydrogen Evolution Reaction

While quantitative structure-properties relations (QSPRs) have been developed successfully in multiple fields, catalyst synthesis affects structure and in turn performance, making simple QSPRs inadequate. Furthermore, catalysts often have multiple active sites preventing one from obtaining insights into structure-property relations. Here, we develop a data-driven quantitative synthesis-structure-property relation (QS2PRs) methodology to elucidate correlations between catalyst synthesis conditions, structural properties as well as observed performance and to provide fundamental insights into active sites and a systematic way to optimize practical catalysts. Here, we demonstrate the approach to the synthesis of nitrogen-doped catalysts (NDC) made via pyrolysis for the performance of the electrochemical hydrogen evolution reaction (HER), quantified by the onset potential and the current density. We determine crystallinity, nitrogen species type and fraction, surface area, and pore structure of the NDC’s using XRD, XPS, and BET characterization. We demonstrated that an active learning-based optimization combined with various elementary machine learning tools (regression, principal component analysis, partial least squares) can efficiently identify optimum pyrolysis conditions to tune structural characteristics and performance with concomitant savings in materials and experimental time. Unlike previous reports on the importance of pyridinic or graphitic nitrogen, we discover that the electrochemical performance is not driven by a single catalyst property; rather, it arises from a multivariate influence of nitrogen dopants, pore structure and disorder in the NDC materials. Identification of active sites can help mechanistic understanding and further catalyst improvement.

42 ENGINEERING↗
DOE OSTI2025

Evaluation of Damage in Medium Voltage Cable Using Machine Learning

Developments in cable test instrumentation coupled with artificial intelligence and machine learning (ML) to aid in interpretation of cable test signals supports the feasibility for automated analysis of reflectometry tests for low voltage power cables. This work seeks to leverage prior ML work and success for low voltage cables to evaluate potential application to medium voltage (2kV to 10kV) installations. The Accelerated and Real-Time Environmental Nodal Assessment (ARENA) Cable Motor Test Bed at Pacific Northwest National Laboratory (PNNL) was used to test a medium voltage cable with several types of damage including thermal aging and low resistance conductor-to-shield faults. The cable was tested using an inductive clamshell coupler to protect the test instruments from the energized cable voltages that would damage the test instruments if coupled directly to the energized conductor.

42 ENGINEERING↗