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At least 55 records · Page 3

Nondestructive Modular Leak Detection in 3D Printed 316L Stainless Steel Pipes via Laser Powder Bed Fusion

This research investigates the leak detection features of 316L Stainless Steel pipe structures manufactured via Laser Powder Bed Fusion (LPBF). This work involves the design of a modular sensor system integrating nondestructive evaluation (NDE) methods, including thermal imaging and ultrasonic frequency detection to detect and characterize leaks in components. This aims to improve leak detection sensitivity within medium-pressure gas systems, during continuous operation without halting flow or introducing safety risks. The system could be adaptable for use on unmanned aerial vehicles (UAVs), enabling remote leak detection in active environments. A custom pneumatic system incorporating temperature and pressure sensors was assembled to detect leaks in LPBF-printed 316L SS tee pipes. Experimental results and simulations confirm the system’s effectiveness in leak detection and material evaluation. This research program also integrated a Python-based image recognition platform based on a metallography and optical microscopy to assess the porosity and complement the leak detection data on the printed structures. This allows a detailed analysis of pore distribution and internal leak paths, which could compromise structural integrity, critical for quality control during manufacturing. Findings suggest that the investigated approach holds potential for enhancing leak detection technologies and adapt them for advanced manufactured parts.

36 MATERIALS SCIENCE

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU

ATcT — Active Thermochemical Tables Python Interface

SF-25-140 atct is a lightweight, Python client for the ATcT v1 API that enables programmatic access to high-accuracy thermochemical data and turnkey reaction-enthalpy analysis. The package implements full v1 endpoint coverage (species lookup by ATcT ID, name, formula, SMILES, InChI, CAS RN; covariance queries; health checks) with robust error handling, retries, and environment-based configuration for local/production endpoints. Beyond data retrieval, atct provides rigorously implemented reaction calculators that propagate uncertainties via either (i) a conventional independent-errors method (0 K or 298.15 K) or (ii) covariance-aware propagation using provided covariances at 298.15 K. Typed data classes ensure transparent, reproducible data structures and carry ATcT Thermochemical Network (TN) version identifiers for provenance. Dual import paths and comprehensive examples facilitate integration into research pipelines, enabling reproducible thermochemical calculations, automated validation, and downstream method development.

Bross, DavidHamilton [Argonne National Laboratory

3D Play Fairway Analysis for Examining of Superhot Reservoir Production Scenarios

The DEEPEN (DE-risking Exploration for geothermal Plays in magmatic ENvironments) project was a multi-laboratory, international effort to reduce uncertainty and improve resource characterization in superhot geothermal systems. Building on this foundation, this work advances open-source tools designed to lower the exploration risk and cost of superhot geothermal projects while promoting transparency, reproducibility, and efficiency in exploration workflows. These tools are being tested at two key sites: (1) the Nesjavellir Geothermal Area in Iceland, where the Icelandic Deep Drilling Project (IDDP) will drill its third well, and (2) Newberry Volcano in Oregon, USA, where Mazama Energy will pilot the first superhot enhanced geothermal system (EGS). A major outcome is the creation of a modular, open-source Python framework for play fairway analysis (PFA) in 2D and 3D, called geoPFA. The PFA workflow has been expanded to produce pseudo conceptual models, and will soon be refined to assess reservoir components through integration with the thermo-hydraulic-mechanical-chemical (THMC) simulator TReactMech, to enable iterative coupling between PFA and THMC models, improving characterization of superhot systems. All three of the Icelandic Deep Drilling Project's production scenarios were analyzed via this framework: (1) a superhot deep injection well paired with conventional production wells at Nesjavellir, (2) a superhot deep production well at Nesjavellir, and (3) superhot enhanced geothermal system at Newberry Volcano. This analysis provides useful insights around conceptual modeling of these production scenarios, helping to inform decisions around which scenario is best suited for which types of environments.

15 GEOTHERMAL ENERGY

3D Play Fairway Analysis for Examining of Superhot Drilling Production Scenarios: Preprint

The DEEPEN (DE-risking Exploration for geothermal Plays in magmatic ENvironments) project was a multi-laboratory, international effort to reduce uncertainty and improve resource characterization in superhot geothermal systems. Building on this foundation, this work advances open-source tools designed to lower the exploration risk and cost of superhot geothermal projects while promoting transparency, reproducibility, and efficiency in exploration workflows. These tools are being tested at two key sites: (1) the Nesjavellir Geothermal Area in Iceland, where the Icelandic Deep Drilling Project (IDDP) will drill its third well, and (2) Newberry Volcano in Oregon, USA, where Mazama Energy will pilot the first superhot enhanced geothermal system (EGS). A major outcome is the creation of a modular, open-source Python framework for play fairway analysis (PFA) in 2D and 3D, called geoPFA. The PFA workflow has been expanded to produce pseudo conceptual models, and will soon be refined to assess reservoir components through integration with the thermo-hydraulic-mechanical-chemical (THMC) simulator TReactMech, to enable iterative coupling between PFA and THMC models, improving characterization of superhot systems. All three of the Icelandic Deep Drilling Project's production scenarios were analyzed via this framework: (1) a superhot deep injection well paired with conventional production wells at Nesjavellir, (2) a superhot deep production well at Nesjavellir, and (3) superhot enhanced geothermal system at Newberry Volcano. This analysis provides useful insights around conceptual modeling of these production scenarios, helping to inform decisions around which scenario is best suited for which types of environments.

15 GEOTHERMAL ENERGY

Development of a Griffin model of the advanced test reactor

In the pursuit of a higher fidelity deterministic simulation capability of the Advanced Test Reactor, it is important to have a fast yet accurate deterministic neutronics model. Here, to achieve this, we employed an advanced two-step method. The first step involves generating homogenized cross sections using OpenMC, a cutting-edge Monte Carlo neutron transport code. OpenMC offers excellent modular capabilities, allowing for easy component integration and flexibility in incorporating new designs into the model. The second step involves deterministic transport calculations, which are performed using Griffin, a reactor physics application based on the Multiphysics Object-Oriented Simulation Environment (MOOSE). To ensure the accurate spatial resolution and assignment of material cross sections, a Cubit-generated mesh for the Advanced Test Reactor is utilized as an intermediate step between the OpenMC and Griffin models; Griffin utilizes the mesh for its finite element solution, while OpenMC material identifications are written to the mesh file to be used in Griffin material assignments. Additionally, a Python-based script converts the cross sections generated by OpenMC into the ISOXML format required by Griffin. Initial comparisons using the Griffin diffusion solver indicated good agreement between the neutron multiplication factors obtained from the standalone OpenMC model and the Griffin model, with differences of less than 10 pcm in the 2D geometry configuration; it was later determined that this agreement was likely due to compensating effect and was more likely on the order of –700 pcm relative to the OpenMC solution. However, in three-dimensional calculations, an unacceptably large error (almost 8,000 pcm) was found in the Griffin solution with the diffusion solver. Subsequent calculations using Griffin’s discrete ordinates solver demonstrated substantially improved agreement, within 116 pcm of the OpenMC solution used to generate the cross sections for Griffin. Building on this capability, future work will seek to perform more detailed validation calculations. The ultimate goal is to evaluate both transient and multiphysics simulations of the reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS

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

Modernizing GlideinWMS Factory Monitoring with Prometheus & Grafana

Large-scale scientific experiments like CMS and DUNE rely on the distributed workload management system GlideinWMS to efficiently utilize computing resources across heterogeneous computing environments. GlideinWMS currently records Factory statistics using Round Robin Databases (RRDBs), XML, and JSON files, and these statistics are displayed via custom monitoring Web pages, thereby limiting integration with modern observability platforms. This project investigates the use of Prometheus-based instrumentation to expose Factory metrics using OpenTelemetry principles. Factory statistics related to Glidein submission and job execution are exported as Prometheus metrics through the Prometheus Python Client Library and are served via an HTTP metrics endpoint. The collected metrics are inspected using the Prometheus web-based interface and are visualized through Grafana dashboards within the Landscape monitoring infrastructure at Fermilab. This project significantly streamlines the integration of modern monitoring technologies into GlideinWMS and establishes a framework for extending observability across additional system components.

Appiah, Gideon [Grambling State U.]

Datum: A Scientific Metadata Catalog

The data catalog market is currently flooded with a myriad of different products, but none serve the scientific community well. There are cloud-native tools like Databricks, Snowflake,to on-premise solutions like Collibra and Datahub. The common failing of all these tools however, is their inability to serve the scientific data community directly. Most catalogs are targeted towards financial, health, or user data - not sensor or scientific domain data. They also prioritize integrations that often don’t exist or are just starting to be used in the scientific realm - all while ignoring common scientific tools and file types. Datum is a catalog which targets the scientific data directly, including the tools and networks in which those tools are used. We work with the producers and consumers of the data where they are, targeting cloud and on-premise with a focus on classified networks. Datum is an Erlang/Elixir application. Technical Features Note: The features listed below are still under development and may change, slightly, upon final delivery of the product. File Formats - Datum has the ability to read additional metadata and provides processing pipelines for the following file formats: Plain Text, PDF, LaTeX, HTML, Open Document Format (.odt), XML, CSV/TSV (and other standard delimiters), OpenDocument Database and Spreadsheets, Geo-Referenced TIFF, Common Data Format, HDF/HDF5, LabView TDMS, Excel, DeltaTables, Parquet, Apache Iceberg, Apache Hudi and many others. Metadata Collection - Scanners for the local and networked file systems and cloud storage providers. Network integration with common databases such as MSSQL and MySQL. User Plugin System - Users are able to provide either file processing, metadata extraction, or sampling plugins in the programming language of their choice. Authentication/Authorization -: OIDC integration, SCIM provisioning and EntraID integration out of the box. Full user and group management system with a “least privilege” operating mode. Governance - Customizable data governance platform; dictate and enforce required metadata, enforce data embargos, and enforce user agreements and NDAs before data access. Ability to create health checks on data, rejecting abandoned or poorly curated data and automatically removing it from the search index. Ability for users to submit corrections. Search - Semantic search is a first class citizen. No licenses to expensive, external software required. Integrated use of vectors and vector-based search allows for AI agent integration at all levels of operation. Metadata Model - Display and control data’s lineage and connections to other data and data directories. Data is modeled after a filesystem - an organization instantly recognizable and navigable by most any user. CLI and SDK - Ships with a Command Line Interface (CLI) tool and with a fully-featured Python SDK. This allows for rapid and programmatic use of Datum by every level of user. Minimal Infrastructure - Datum ships as a single executable file and can be run on any operating system and most CPU architectures. Datum has no reliance on external databases, search indexing tools, or other outside services - and it runs equally well on edge computing devices, cloud services, or in a clustered HPC environment.

darrington, john

Real-World Cyber Security Demonstration for Networked Electric Drives

In this article, we present the design and implementation of a cyber-physical security testbed for networked electric drive systems, aimed at conducting real-world security demonstrations. To our knowledge, this is one of the first security testbeds for networked electric drives, seamlessly integrating the domains of power electronics and computer science, and cybersecurity. By doing so, the testbed offers a comprehensive platform to explore and understand the intricate and often complex interactions between cyber and physical systems. The core of our testbed consists of four electric machine drives, meticulously configured to emulate small-scale but realistic information technology (IT) and operational technology (OT) networks. This setup both provides a controlled environment for simulating a wide array of cyber-attacks, and mirrors potential real-world attack scenarios with a high degree of fidelity. The testbed serves as an invaluable resource for the study of cyber-physical security, offering a practical and dynamic platform for testing and validating cybersecurity measures in the context of networked electric drive systems. As a concrete example of the testbed's capabilities, we have developed and implemented a Python-based script designed to execute step-stone attacks over a wireless local area network (WLAN). This script leverages a sequence of target IP addresses, simulating a real-world attack vector that could be exploited by adversaries. To counteract such threats, we demonstrate the efficacy of our developed cyber-attack detection algorithms, which are integral to our testbed's security framework. Furthermore, the testbed incorporates a real-time visualization system using InfluxDB and Grafana, providing a dynamic and interactive representation of networked electric drives and their associated security monitoring mechanisms. This visualization component not only enhances the testbed's usability but also offers insightful, real-time data for researchers and practitioners, thereby facilitating a deeper understanding of cyber-physical security dynamics in networked electric drive systems.

24 POWER TRANSMISSION AND DISTRIBUTION

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Decoherence Noise on the Superconducting Qubits Training Program

Quantum computing is a growing field with promising applications in a variety of fields such as healthcare, energy consumption, and cryptography. Quantum computing leverages the principles of quantum mechanics - superposition and entanglement. Yet, in the Noisy Intermediate Scale Quantum (NISQ) Era - quantum systems face the major challenge of decoherence due to noise. This era is characterized by low amounts of qubits and high gate error. Decoherence leads to the loss of the quantum information stored in the qubit. Noise occurs with any quantum system that is exposed to the environment. It should also be noted that quantum information can be stored in the cavity - Fermilab specializes in coupling transmons to ultrahigh-Q SRF cavities. The Superconducting Qubits Training Program (SQTP) provides a visualization for beginners in quantum computing. The open quantum system simulated is a superconducting qubit (two-level atom) coupled to a microwave cavity whose excitations are photons. The Rotating Wave Approximation of the Jaynes-Cumming Hamiltonian is used. SQTP utilizes open-source Python-based libraries scQubits, NumPy, and QuTiP alongside the Master Lindblad equation. In this project, we study the different decay behaviors of qubits and cavities with collapse operators.

Lopez, Sara

OpenSn: A massively parallel, open-source simulation environment for discrete ordinates radiation transport

OpenSn is an open-source, massively parallel deterministic radiation transport code for solving the discrete-ordinates ( S N ) form of the Boltzmann transport equation on unstructured, arbitrary polyhedral meshes. It supports high-fidelity simulations involving steady-state, eigenvalue, and adjoint problems for neutral particles (e.g., neutrons, photons, multi-particles), using the multigroup approximation in energy. OpenSn combines angular discretization via discrete ordinates with a discontinuous Galerkin finite element method (DGFEM) in space, enabling accurate resolution of transport physics on arbitrary polyhedral cells, included locally refined spatial grids. It includes multiple angular quadrature types, including locally refined angular quadratures. Written in modern C++ with a Python API, OpenSn runs efficiently on platforms ranging from laptops to supercomputers. The transport sweep algorithm is implemented using a task-based, directed-acyclic-graph (DAG) approach for each angle and supports asynchronous parallelism across thousands of MPI ranks. Group-set aggregation improves compute intensity, and synthetic acceleration techniques (e.g., diffusion synthetic acceleration, second-moment method) enhance solver convergence. OpenSn has been verified on reactor physics problems and demonstrated excellent weak and strong scaling performance on more than 32,768 processes, making it a versatile and robust platform for large-scale transport simulations in complex geometries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS

NGPINT V3: a containerized orchestration Python software for discovery of next-generation protein–protein interactions

Abstract Summary Batch yeast two-hybrid (Y2H) assays, leveraged with next-generation sequencing, have afforded successful innovations for the analysis of protein–protein interactions. NGPINT is a Conda-based software designed to process the millions of raw sequencing reads resulting from Y2H–next-generation interaction screens. Over time, increasing compatibility and dependency issues have prevented clean NGPINT installation and operation. A system-wide update was essential to continue effective use with its companion software, Y2H-SCORES. We present NGPINT V3, a containerized implementation built with both Singularity and Docker, allowing accessibility across virtually any operating system and computing environment. Availability and implementation This update includes streamlined dependencies and container images hosted on Sylabs (https://cloud.sylabs.io/library/schuyler/ngpint/ngpint) and Dockerhub (https://hub.docker.com/r/schuylerds/ngpint), facilitating easier adoption and integration into high-throughput and cloud-computing workflows. Full instructions and software can be also found in the GitHub repository https://github.com/Wiselab2/NGPINT_V3 and Zenodo https://doi.org/10.5281/zenodo.15256036.

Biochemistry & Molecular Biology

MOOSE Web Server Interface: A Message-based External Interface for Multiphysics Simulations

The Multiphysics Object-Oriented Simulation Environment (MOOSE) framework is a C++ toolkit designed to streamline the development of finite element and finite volume applications. It offers an interface for input-based coupling of these applications to create multiscale, multiphysics models. We introduce a new capability that enables external applications to integrate with MOOSE-based applications in situ via a web server using HTTP requests. An example of this integration is provided, where a MOOSE thermal-fluids solve has a boundary condition that is driven by an external Python application. Additionally, the coupling of the Python-based OpenMC depletion solver with the Cardinal application is demonstrated. A multiphysics model of a pressurized water reactor, incorporating neutronics, heat conduction, thermal-fluids, and depletion, is presented to showcase this new Cardinal capability that is enabled by the MOOSE web server capability.

22 - GENERAL STUDIES OF NUCLEAR REACTORS

MOOSE Web Server Interface: A Message-based External Interface for Multiphysics Simulations

The Multiphysics Object-Oriented Simulation Environment (MOOSE) framework is a C++ toolkit designed to streamline the development of finite element and finite volume applications. It offers an interface for input-based coupling of these applications to create multiscale, multiphysics models. We introduce a new capability that enables external applications to integrate with MOOSE-based applications in situ via a web server using HTTP requests. An example of this integration is provided, where a MOOSE thermal-fluids solve has a boundary condition that is driven by an external Python application. Additionally, the coupling of the Python-based OpenMC depletion solver with the Cardinal application is demonstrated. A multiphysics model of a pressurized water reactor, incorporating neutronics, heat conduction, thermal-fluids, and depletion, is presented to showcase this new Cardinal capability that is enabled by the MOOSE web server capability.

22 - GENERAL STUDIES OF NUCLEAR REACTORS

Dimensionally Aligned Signal Projection Algorithms Library

Dimensionally aligned signal projection (DASP) algorithms are used to analyze fast Fourier transforms (FFTs) and generate visualizations that help focus on the harmonics for specific signals. At a high level, these algorithms extract the FFT segments around each harmonic frequency center, and then align them in equally sized arrays ordered by increasing distance from the base frequency. This allows for a focused view of the harmonic frequencies, which, among other use cases, can enable machine learning algorithms to more easily identify salient patterns. This work seeks to provide an effective open-source implementation of the DASP algorithms proposed by Vann et al. (2018) as well as functionality to help explore and test how these algorithms work with an interactive dashboard and signal-generation tool. The DASP library is implemented in Python and contains four types of algorithms for implementing these feature engineering techniques: fixed harmonically aligned signal projection (HASP), decimating HASP, interpolating HASP, and frequency aligned signal projection (FASP). Each algorithm returns a numerical array, which can be visualized as an image. The HASP algorithms are variations of the algorithms originally presented by Vann et al. (2018). For consistency, FASP, which is the terminology used for the short-time Fourier transform (STFT), has been implemented as part of the library to provide a similar interface to the STFT of the raw signal. Additionally, the library contains an algorithm to generate artificial signals with basic customizations such as the base frequency, sample rate, duration, number of harmonics, noise, and number of signals. Finally, the library provides multiple interactive visualizations, each of which is implemented using IPyWidgets and works in a Jupyter environment. A dashboard-style visualization is provided, which contains some common signal-processing visual components (signal, FFT, spectogram) updating in unison with the HASP functions (see Figure 1 below). Separate from the dashboard, an independent visualization is provided for each of the DASP algorithms as well as for the artifical signal generator. These visualizations are included in the library to aid in developing an intuitive understanding how the algorithms are affected by different input signals and parameter selections.

harmonics

pyFLANK, a graph neural network based null distribution inference model for F ST outlier detection

Detecting genomic regions under selection is essential for understanding how populations adapt to different environments, yet it remains challenging due to the confounding effects of demographic history and linkage disequilibrium (LD). Fixation index (F ST ) is a widely used statistic to identify genomic regions under adaptation. However, identifying genes under selection by defining F ST outliers often remains challenging, owing to confounding effects of underlying demographic history. Traditional methods assume independence among loci and rely on simple demographic models, while newer models perform much better but are computationally expensive and not easily scalable. Here, we present pyFLANK, an open-source and automated Python implementation which detects F ST outliers using a null distribution inferred from quasi-independent loci. Our tool integrates three approaches to identify loci obeying a null distribution: graph neural network (GNN) inference, linkage disequilibrium (LD)-based inference, and user-defined input. Because pyFLANK uses GNN-based inference of quasi-independent loci, it yields a more accurate null model with less need for user parameter input. In simulation experiments, pyFLANK achieved lower false positive rates than current methods while maintaining comparable detection power, indicating that its refined null model better distinguishes true adaptive loci from background variation. The GNN-based model, in particular, detected additional loci associated with phenotypic variance that were not identified by existing methods. Assessments of simulation and real data from different species demonstrate that pyFLANK achieves lower false positive rates compared with other commonly used F ST outlier detectors, while maintaining comparable detection power and excellent computational performance, providing a robust and user-friendly tool for identifying loci under divergent selection. It extends existing F ST outlier frameworks by incorporating explicit LD-aware strategies for null model calibration. The method is intended as a practical and scalable complement to existing genome scan approaches.

FST