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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 181 records · Page 10

Scalable edge clustering of dynamic graphs via weighted line graphs

Timestamped relational datasets consisting of records (or connections) between pairs of entities are ubiquitous in network science. For applications like peer-to-peer communication, email, various social network interactions, and computer network security, it is useful to organize these records into groups based on how and when they are occurring. Weighted line graphs offer a natural way to model how records are related in such datasets but for large real-world graph topologies, building and utilizing the line graph is prohibitively expensive. Here, we present the framework to cluster the edges of a dynamic graph via the associated line graph that contains two major contributions. The first is a method to work with the line graph implicitly and the second is a distributed scale implementation of an agglomerative hierarchical graph clustering algorithm. We outline a novel hierarchical dynamic graph edge clustering approach that efficiently breaks massive relational datasets into small sets of edges containing events at various timescales. This is in stark contrast to traditional graph clustering algorithms that prioritize highly connected (clique-like) community structures. Our approach relies on constructing a sufficient subgraph of a weighted line graph and applying a hierarchical agglomerative clustering. This approach is related to scalable techniques from spatial clustering, nonlinear-dimension reduction, topological data analysis, and draws particular inspiration from HDBSCAN. As an edge clustering, this method yields an overlapping node clustering. Our algorithm is parallelizable and we demonstrate efficient clustering of a billion-scale, real-world dynamic graph into small edge sets that correlate in topology and time. The entire clustering process for a graph with tens of billions of edges takes just a few minutes of run time on 256 nodes of a distributed compute environment. We argue how the output of the edge clustering is useful for a multitude of data visualization and powerful machine learning tasks, both involving the original massive dynamic graph data and metadata associated with the nodes and edges. Finally, we describe how this approach can be extended to dynamic hypergraphs and dynamic graphs/hypergraphs with unstructured data living on vertices and edges.

Data Analysis↗

Efficient Streaming Dynamic Mode Decomposition

We propose a reformulation of the streaming dynamic mode decomposition method that requires maintaining a single orthonormal basis, thereby reducing computational redundancy. The proposed efficient streaming dynamic mode decomposition method results in a constant-factor reduction in computational complexity and memory storage requirements. Numerical experiments on representative canonical dynamical systems show that the enhanced computational efficiency does not compromise the accuracy of the proposed method.

97 MATHEMATICS AND COMPUTING↗

Spatially Accelerated Winding Numbers for Curved Geometry

The generalized winding number (GWN) is a scalar field that supports robust containment queries on curved geometry, including non-watertight, overlapping, and nested boundary representations. While queries can be easily parallelized over samples, direct evaluation on parametric curves and surfaces remains costly for large and complex models. Fast, state-of-the-art GWN approaches leverage a spatial index to approximate the GWN, typically coupled with a Taylor expansion which approximates the GWN contribution for far clusters of geometric primitives. However, such methods operate only on discrete inputs such as triangle meshes and point clouds, and would introduce containment errors near boundaries if applied to curved input. We extend support for fast GWN evaluation over arbitrary collections of NURBS curves in 2D and trimmed NURBS patches in 3D via a Bounding Volume Hierarchy that stores efficiently precomputed moment data in the hierarchy nodes. When querying the hierarchy, approximations for far clusters are used alongside direct evaluation for nearby NURBS primitives, achieving sub-linear complexity while preserving the geometric features in the vicinity of the query point. Central to our performance improvements is an adaptive subdivision strategy for NURBS primitives during a preprocessing phase, creating better spatial partitions while retaining the same accuracy for containment decisions as a direct evaluation. We demonstrate the performance and accuracy of our approach across a large collection of 2D and 3D datasets.

Computer science↗

An FPGA-based hardware accelerator supporting sensitive sequence homology filtering with profile hidden Markov models

Abstract Background Sequence alignment lies at the heart of genome sequence annotation. While the BLAST suite of alignment tools has long held an important role in alignment-based sequence database search, greater sensitivity is achieved through the use of profile hidden Markov models (pHMMs). Here, we describe an FPGA hardware accelerator, called HAVAC, that targets a key bottleneck step (SSV) in the analysis pipeline of the popular pHMM alignment tool, HMMER. Results The HAVAC kernel calculates the SSV matrix at 1739 GCUPS on a $$\sim$$ ∼ $3000 Xilinx Alveo U50 FPGA accelerator card, $$\sim$$ ∼ 227× faster than the optimized SSV implementation in nhmmer . Accounting for PCI-e data transfer data processing, HAVAC is 65× faster than nhmmer’s SSV with one thread and 35× faster than nhmmer with four threads, and uses $$\sim$$ ∼ 31% the energy of a traditional high end Intel CPU. Conclusions HAVAC demonstrates the potential offered by FPGA hardware accelerators to produce dramatic speed gains in sequence annotation and related bioinformatics applications. Because these computations are performed on a co-processor, the host CPU remains free to simultaneously compute other aspects of the analysis pipeline.

59 BASIC BIOLOGICAL SCIENCES↗

Use of AI for Interpreting Technical Specifications for Power Uprates in Nuclear Power Plants

Powerpoint presentation. Background information provided on power plant uprates. Discussion of the current and proposed approaches to power plant uprates. Explanation of what data is used to draft a LAR. Methods such as retrieval augmented generation (RAG) and fine-tuning are discussed. Use case analysis is performed. Different failure types are examined. Conclusions are drawn from the analysis. Future work is proposed.

97 - MATHEMATICS AND COMPUTING↗

Pushing the frontiers in climate modelling and analysis with machine learning

Climate modelling and analysis are facing new demands to enhance projections and climate information. Here, in this study, we argue that now is the time to push the frontiers of machine learning beyond state-of-the-art approaches, not only by developing machine-learning-based Earth system models with greater fidelity, but also by providing new capabilities through emulators for extreme event projections with large ensembles, enhanced detection and attribution methods for extreme events, and advanced climate model analysis and benchmarking. Utilizing this potential requires key machine learning challenges to be addressed, in particular generalization, uncertainty quantification, explainable artificial intelligence and causality. This interdisciplinary effort requires bringing together machine learning and climate scientists, while also leveraging the private sector, to accelerate progress towards actionable climate science.

54 ENVIRONMENTAL SCIENCES↗

Summer 2024 INL Intern Poster Session Submission - Brian Schumitz

This LRS submission is my poster for the INL Intern Poster Session, Summer 2024. Abstract: The Software Engineering and Cybersecurity Lab (SECL) at Montana State University has developed PIQUE, a system for evaluating software quality. PIQUE's adaptability allows for language-specific static-analysis operations, including a model for assessing cloud microservice ecosystems. These ecosystems often rely on Docker for efficient deployment and management of containerized services. Our research focuses on evaluating the network quality within these microservice ecosystems. To automate this process, we're utilizing Snort, an open-source intrusion detection system renowned for its ability to detect and log network traffic. By leveraging Snort's customizable rules, we aim to construct comprehensive testing methods for measuring and quantifying the network quality based on traffic between Docker containers. This research aims to enhance the overall security and reliability of cloud microservice ecosystems by providing automated and robust quality evaluation mechanisms, ultimately contributing to the advancement of software engineering practices in these environments

97 MATHEMATICS AND COMPUTING↗

De-Risking Exploration for Geothermal Plays in Magmatic Environments Through Open-Source Tools: An Open-Source Python Framework for 2D and 3D Play Fairway Analysis

The De-Risking Exploration for Geothermal Plays in Magmatic Environments (DEEPEN) project seeks to accelerate superhot geothermal development by reducing exploration risk through advanced open-source modeling tools. This work presents a novel Python-based framework, geoPFA, for conducting 2D and 3D play fairway analysis (PFA) tailored to superhot geothermal systems. Building on previous methodologies, the framework integrates thermo-hydro-mechanical-chemical simulation outputs from TReactMech, resulting in improved representation of subsurface properties that are critical to superhot resource producibility. The workflow has been applied to the Nesjavellir field in Iceland, a candidate site for the third Iceland Deep Drilling Project's superhot production scenarios. This application demonstrates the value of modular, transparent, and extensible workflows for integrating geological, geophysical, and simulation-derived datasets in high-enthalpy environments. Preliminary results indicate favorable zones consistent with known hydrothermal activity and suggest possible upflow from the Hengill volcanic system. The geoPFA library is publicly available, offering a scalable and reproducible approach to geothermal exploration across varied geological contexts.

15 GEOTHERMAL ENERGY↗

JCZ3: An Equation of State Based on the Exponential-Six Intermolecular Potential – Update: Formulation

This report presents a comprehensive analysis of the JCZ3 equation of state (EOS) as implemented in the TIGER code, focusing on its thermodynamic framework, mathematical formulations, and implications for modeling gas phase behavior under varying conditions. Overall, the report affirms the TIGER code's foundational robustness and its potential as a valuable tool for simulating high-pressure, high-temperature gas mixtures, while also highlighting areas for further refinement and validation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Elastic Bayesian Model Calibration

Functional data are ubiquitous in scientific modeling. For instance, quantities of interest are modeled as functions of time, space, energy, density, etc. Uncertainty quantification methods for computer models with functional response have resulted in tools for emulation, sensitivity analysis, and calibration that are widely used. However, many of these tools do not perform well when the computer model’s parameters control both the amplitude variation of the functional output and its alignment (or phase variation). This paper introduces a framework for Bayesian model calibration when the model responses are misaligned functional data. The approach generates two types of data out of the misaligned functional responses: (1) aligned functions so that the amplitude variation is isolated and (2) warping functions that isolate the phase variation. These two types of data are created for the computer simulation data (both of which may be emulated) and the experimental data. The calibration approach uses both types so that it seeks to match both the amplitude and phase of the experimental data. The framework is careful to respect constraints that arise, especially when modeling phase variation, and is framed in a way that it can be done with readily available calibration software. In conclusion, we demonstrate the techniques on two simulated data examples and on two dynamic material science problems: a strength model calibration using flyer plate experiments and an equation of state model calibration using experiments performed on the Sandia National Laboratories’ Z-machine.

97 MATHEMATICS AND COMPUTING↗

An Integrated Framework for Risk Assessment of Safety-related Digital Instrumentation and Control Systems in Nuclear Power Plants: Methodology Advancement and Application

This report documents activities performed by Idaho National Laboratory (INL) during fiscal year (FY) 2024 for the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program, Risk Informed Systems Analysis (RISA) Pathway, Digital Instrumentation and Control (DI&C) Risk Assessment project. The goal of the RISA Pathway is to optimize safety margins and minimize uncertainties to achieve economic efficiencies while maintaining high levels of safety. This is accomplished by providing scientific basis to better represent safety margins and factors that contribute to cost and safety, and by developing new technologies that reduce operating costs. The research efforts for FY 2024 encompass methodology refinement and exploration. The efforts include: (1) The implementation of a natural language processing tool to expedite key aspects of the reliability analysis methods developed by INL; (2) advances to support intersystem CCF analysis by providing guidance for and identification of coupling mechanisms that may contribute to CCF; (3) the investigation of how generative artificial intelligence tools can aid in hazard analysis and diversity and defense in depth (i.e., D3) assessments; (4) Industry collaboration, allowing the demonstration of and INL's risk assessment tools to support risk assessment of DI&C systems at early and late stages of development; (4) a roadmap for the development of a software for each of INL's risk assessment tools; (5) The development of a theory and methodology manual for a risk quantification methodology; (6) the development of a reliability analysis for machine learning (ML)-integrated control systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Advancing Multi-Hazard Risk and Safety Considerations for Aging Nuclear Facilities (Revision 1)

This project will demonstrate a multi-hazard time-dependent probabilistic risk assessment (PRA) approach for nuclear facilities considering aging-related deterioration of structures. A generic pressurized water reactor (PWR) reactor subjected to seismic mainshock-aftershock sequences considering the aging of the containment structure will be used as a case study to demonstrate the multi-hazard PRA approach. Using advanced modeling and simulation, seismic mainshock-aftershock fragility functions will be simulated for the containment structure considering aging effects. A multi-hazard PRA model for a generic PWR reactor will be built to quantify the multi-hazard core damage frequency (CDF) and large early release frequency (LERF) with explicit time-dependent modeling of event sequences. To date, the cascading impacts of multi-hazards are not adequately accounted for in the PRA models for nuclear facilities. In addition, for both initial and periodic evaluation of facilities to withstand natural phenomena hazards (NPH), deterioration of the SSCs due to aging and other effects is not adequately considered. By advancing multi-hazard considerations accounting for aging effects, this project will contribute to improved understanding of the safety of aging nuclear facilities. Project outcomes such as the multi-hazard CDF and LERF will also allow facility owners to optimize upgrade and retrofit protocols. This project is divided into two components: (1) advanced modeling and simulations; and (2) multi-hazard PRA. For the first component, Idaho National Laboratory’s (INL) Multi-hazard Analysis for STOchastic time-DOmaiN phenomena (MASTODON) and BlackBear codes will be used to simulate the seismic response and damage of a containment structure under cascading mainshock-aftershock sequences with aging effects. Uncertainties related to the seismic inputs, material parameters, and environmental factors such as temperature and humidity will be identified and propagated to the fragility functions. These fragility functions, which consider aging effects, will be time dependent. The second component will take the fragility information from the first component to build a multi-hazard time-dependent PRA model starting from a generic PWR model to evaluate the multi-hazard CDF and LERF and characterize the associated consequences. For this component, OpenPRA Web Application and SAPHIRE code will be used. Events such as the Fukushima Daiichi accident have highlighted the importance of considering the cascading impacts of multi-hazards for PRA. Moreover, many of the reactors in the current nuclear fleet in the United States (US) are already operating well beyond their initially planned design life, and applications for further extensions to operating licenses are being considered. Therefore, considering multi-hazard effects and aging deterioration in the NPH risk assessment process will contribute to the safety of both existing and future nuclear facilities. Outcomes of this project will thus directly benefit the standards DOE-STD-1020-16 and DOE-HDBK-1224-18.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

geoPFA: A Python-Based Open-Source Software for 3D Geothermal PFA

This work presents a novel Python-based framework, geoPFA, for conducting 3D play fairway analysis (PFA) tailored to superhot geothermal systems. The workflow has been applied to the Nesjavellir field in Iceland, a candidate site for the third Iceland Deep Drilling Project's superhot production scenarios. This application demonstrates the value of modular, transparent, and extensible workflows for integrating geological, geophysical, and simulation-derived datasets in high-enthalpy environments. Preliminary results indicate favorable zones consistent with known hydrothermal activity. The geoPFA library will soon be publicly available, offering a scalable and reproducible approach to geothermal exploration across varied geological contexts.

15 GEOTHERMAL ENERGY↗

Sensitivity Analysis for the Component Design App: Analysis of Success Assured Data

A new tool has been developed to perform variance-based global sensitivity analysis (VBGSA) on data from a set-based concurrent engineering software called Success Assured (SA). The tool is part of a digital component design app, which is currently in production as an Accelerated Digital Engineering Pathfinder at Sandia National Laboratories. When working with complex digital models, it is important to understand relationships between inputs and outputs, i.e., how “sensitive” model outputs are to changes in model inputs. After extensive research and trials of various sensitivity analysis methods, it was determined that estimation of Sobol’ indices for VBGSA with Monte Carlo simulation, paired with simple surrogate models, produces the best results for SA data. This tool increases understanding of SA models and streamlines the creation of SA datasets. This report details the methodology and implementation of this sensitivity analysis tool so others can understand it and implement it.

97 MATHEMATICS AND COMPUTING↗

Adapting Traditional Hazards Analysis Methods to Address Cyber Risks

Traditional hazards analysis (HA) methods, originally developed to address physical and operational risks, often fall short when it comes to identifying and mitigating cyber threats. These cyber threats pose unique and evolving risks to critical infrastructure and industrial control systems (ICS). This report explores the integration of Cyber-Informed Engineering (CIE) principles into existing HA methods to enhance their ability to address cyber-induced risks. CIE provides organizations with a practical, cost-effective approach to closing the gap between traditional HA methods and the need for cyber risk mitigation. By leveraging existing safety processes and controls, CIE allows users to examine and mitigate cyber vulnerabilities without overhauling existing HA methods. This report identifies areas where HA and CIE naturally align and where their approaches diverge. It emphasizes how CIE principles can be used to adapt HA methods, broadening their scope to include cyber risks and enabling the mitigation of cyber- induced impacts alongside traditional hazards and failure scenarios. This report examines how CIE can be applied across various HA methods—such as Hazard and Operability Studies (HAZOP), Probabilistic Risk Assessment (PRA), Failure Modes and Effects Analysis (FMEA), Systems-Theoretic Process Analysis (STPA), Hazard and Consequence Analysis for Digital Systems (HAZCADS), and Layers of Protection Analysis (LOPA). It provides strategies for integrating CIE to strengthen the identification, assessment, and mitigation of cyber-induced risks. The findings offer a structured entry point for organizations to embed CIE concepts into hazards and safety analyses, as well as broader engineering processes, ultimately supporting the design and operation of a more resilient infrastructure.

42 ENGINEERING↗

Adapting Traditional Hazards Analysis Methods to Address Cyber Risks

Traditional hazards analysis (HA) methods, originally developed to address physical and operational risks, often fall short when it comes to identifying and mitigating cyber threats. These cyber threats pose unique and evolving risks to critical infrastructure and industrial control systems (ICS). This report explores the integration of Cyber-Informed Engineering (CIE) principles into existing HA methods to enhance their ability to address cyber-induced risks. CIE provides organizations with a practical, cost-effective approach to closing the gap between traditional HA methods and the need for cyber risk mitigation. By leveraging existing safety processes and controls, CIE allows users to examine and mitigate cyber vulnerabilities without overhauling existing HA methods. This report identifies areas where HA and CIE naturally align and where their approaches diverge. It emphasizes how CIE principles can be used to adapt HA methods, broadening their scope to include cyber risks and enabling the mitigation of cyber- induced impacts alongside traditional hazards and failure scenarios. This report examines how CIE can be applied across various HA methods—such as Hazard and Operability Studies (HAZOP), Probabilistic Risk Assessment (PRA), Failure Modes and Effects Analysis (FMEA), Systems-Theoretic Process Analysis (STPA), Hazard and Consequence Analysis for Digital Systems (HAZCADS), and Layers of Protection Analysis (LOPA). It provides strategies for integrating CIE to strengthen the identification, assessment, and mitigation of cyber-induced risks. The findings offer a structured entry point for organizations to embed CIE concepts into hazards and safety analyses, as well as broader engineering processes, ultimately supporting the design and operation of a more resilient infrastructure.

42 - ENGINEERING↗

NanoPSD: A software for automatic detection of Nano-Particle Shape Distribution in electron microscopy images

Accurate quantification of the size and morphology of nanoparticles from electron microscopy (EM) images is essential to understand growth mechanisms, surface reactivity, and functional behavior in nanoscale materials. Manual analysis remains slow, subjective, and difficult to reproduce in large datasets. We introduce NanoPSD (Nano-Particle Shape Distribution), an open-source and fully automated framework for quantitative particle detection and morphology analysis from EM images. NanoPSD integrates adaptive contrast enhancement, polarity-agnostic scale-bar detection, Optical Character Recognition (OCR)-based calibration, and classical segmentation via Otsu thresholding with morphological refinement. Particle contours are used to extract geometric descriptors, including equivalent circular diameter, aspect ratio, circularity, and solidity, enabling automated classification into spherical, rod-like, and aggregate morphologies. The framework supports both single-image and batch processing, generating publication-quality visualizations, LaTeX-ready tables, and structured comma-separated values (CSV) datasets. As a demonstration, we applied NanoPSD to plasma-synthesized nanoparticle samples diagnosed via transmission electron microscopy (TEM). The code produced statistically robust size and morphology distributions spanning a few to tens of nanometers with minimal user supervision. The pipeline demonstrates high reproducibility and scalability, processing large image collections with consistent calibration and output formatting. Its modular design enables seamless integration of future deep-learning-based segmentation models, providing a pathway toward intelligent, data-driven electron microscopy analysis.

36 MATERIALS SCIENCE↗