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At least 775 records · Page 43

OPTIMADE, an API for exchanging materials data

Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Mathematical model and software complex for computer simulation of field emission electron sources

The software complex developed in MATLAB allows modelling of function of diode and triode structures based on field emission electron sources with complex sub-micron geometry, their volt-ampere characteristics, calculating distribution of electric field for educational and research needs. The goal of this paper is describing the physical-mathematical model, calculation methods and algorithms the software complex is based on, demonstrating the principles of its function and showing results of its work. For getting to know the complex, a demo version with graphical user interface is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Normality of I-V Measurements Using ML

There is an increased interest in instrument-computing ecosystems (ICEs) that support science workflows empowered by AI-automated experiments and computations in diverse areas. In particular, electrochemistry ICEs are promising for accelerating the design and discovery of electrochemical systems for energy storage and conversion, by automating significant parts of workflows that combine synthesis and characterization experiments with computations. They require the integration of flow controllers, solvent containers, pumps, fraction collectors, and potentiostats, all connected to an electrochemical cell, as illustrated in Fig. 1. These are specialized instruments with custom software that is not originally designed for network integration. We developed network and software solutions for electrochemical workflows that adapt system and instrument settings in real-time for multiple rounds of experiments. In particular, we developed Python wrappers for Application Programming Interfaces (APIs) of instrument commands and Pyro client-server modules that enable them to be executed from remote computers. The entire workflow is orchestrated by a Jupyter notebook running on a remote computer.

Al Najjar, Anees↗

Zero-Order Reaction Kinetics (Zero-RK): Enabling the Use of Detailed Chemical Kinetics in Combustion Simulations (CRADA Final Report)

This was a collaborative effort between Lawrence Livermore National Security, LLC (LLNS), as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Gamma Technologies, LLC (GT or Participante), to incorporate the ability to access LLNL chemical kinetics technologies while using GT-SUITE, GT’s market leading engine simulation software. At the end of the project, LLNL has released Zero-RK version 3.5 with zero- and one-dimensional (0-D and 1-D) solver functionality that interfaces with GT’s GT-SUITE v2023 and later releases. GT has tested its product to assure their customers that the interface can provide reduction in chemistry solution time for detailed chemistry simulations. The process has also positioned GT to easily benefit from future improvements of the Zero-RK suite of tools developed under the DOE Vehicle Technologies Office.

33 ADVANCED PROPULSION SYSTEMS↗

Zero Order Reactioin Kinetics: Enabling the use of Detailed Chemical Kinetics in Combustion Simulations (Final CRADA Report)

This was a collaborative effort between Lawrence Livermore National Security, LLC (LLNS), as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Gamma Technologies, LLC (GT or Participante), to incorporate the ability to access LLNL chemical kinetics technologies while using GT-SUITE, GT’s market leading engine simulation software. At the end of the project, LLNL has released Zero-RK version 3.5 with zero- and one-dimensional (0-D and 1-D) solver functionality that interfaces with GT’s GT-SUITE v2023 and later releases. GT has tested its product to assure their customers that the interface can provide reduction in chemistry solution time for detailed chemistry simulations. The process has also positioned GT to easily benefit from future improvements of the Zero-RK suite of tools developed under the DOE Vehicle Technologies Office.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simplifying the Tracking of Waste Disposal Inventories: Process Improvement for Rapid Data Interpretation and Reduced Errors - 16143

Tracking the inventory of low-level radioactive waste at an operating disposal facility offers unique challenges. At the Savannah River Site's Saltstone Disposal Facility (SDF) the inventory used in Performance Assessment modeling is determined based on radionuclide concentrations from the aqueous waste in a feed tank and the volume of the waste that is transferred from the feed tank to the Saltstone Production Facility (SPF). These inputs are reported quarterly. As such, the disposal inventories are also updated quarterly; however, due to decay and ingrowth, the inventory values for some radionuclides can be misrepresented if the data is not tracked appropriately. Additionally, it is not feasible to analyze the feed tank samples for every possible radionuclide; therefore, a series of adjustments are necessary to estimate the concentrations of radionuclides that are not explicitly measured but still pose a potential dose risk. Prior to 2015, the SDF disposal inventories were updated using a series of spreadsheets that required users to perform a significant number of steps (including manually transferring data back and forth between a separate decay and ingrowth calculation software). Despite this labor intensive approach, the process only provided single point-in-time results. With multiple steps, minimal automation, and limited result data, this approach to inventory tracking was not ideal and minor mistakes were often identified during the equally cumbersome review process. As a process improvement, the simplified SDF Waste Inventory Disposed Estimator (SDF-WIDE) Model was developed using GoldSim software. The software allows users to identify specific dates to define the duration of the simulation, from the beginning of operations until the time of future facility closure, and provides graphical interfaces for displaying data over time. Further, GoldSim's Contaminant Transport Module is used to perform the decay and ingrowth calculations, making the model completely self-contained (i.e., there is no need to transfer intermediate data back and forth between different programs). GoldSim also includes model 'versioning' features that significantly reduce the time needed to perform the appropriate quality assurance reviews as required for each quarterly inventory update. By transitioning from the complex spreadsheets to the simplified SDFWIDE model, the time needed to perform updates to the SDF inventory has been reduced from days to hours, the risk of making human errors has been greatly mitigated, and users are able to quickly observe trends in the data over time. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Development of Application Function Blocks for Power-Hardware-in-the-Loop Testing of Grid-Connected Inverters: Preprint

Stability and accuracy of the PHIL platform has been a common problem and challenging issue for a long time, thus continuous efforts and research have been devoted to developing interface algorithms to improve upon this. Some of existing works exhibit promising solutions to compensate the errors in the PHIL platform. However, there is a need to harmonize various solutions into a standard framework that provides a general solution for various PHIL test beds and that can be reused with minimum modifications to avoid extra effort. A good way to do this is by using application function blocks (AFBs), which are model-based and can be developed as a standard library component, thus achieving satisfactory reusability and reconfigurability for various platforms. Since PHIL simulation has the flexibility of the software simulation, proper functions can be easily implemented in the digital real-time simulator (DRTS) to preprocess the reference signal before sending it to the power amplifier. Therefore, this paper aims to develop standard AFBs in DRTS for the PHIL interface to test grid-connected inverters. The PHIL interface algorithm is separated into five AFBs that will be presented in detail in this paper.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Foundations of machine learning for low-temperature plasmas: methods and case studies

Abstract Machine learning (ML) and artificial intelligence have proven to be an invaluable tool in tackling a vast array of scientific, engineering, and societal problems. The main drivers behind the recent proliferation of ML in practically all aspects of science and technology can be attributed to: (a) improved data acquisition and inexpensive data storage; (b) exponential growth in computing power; and (c) availability of open-source software and resources that have made the use of state-of-the-art ML algorithms widely accessible. The impact of ML on the field of low-temperature plasmas (LTPs) could be particularly significant in the emerging applications that involve plasma treatment of complex interfaces in areas ranging from the manufacture of microelectronics and processing of quantum materials, to the LTP-driven electrification of the chemical industry, and to medicine and biotechnology. This is primarily due to the complex and poorly-understood nature of the plasma-surface interactions in these applications that pose unique challenges to the modeling, diagnostics, and predictive control of LTPs. As the use of ML is becoming more prevalent, it is increasingly paramount for the LTP community to be able to critically analyze and assess the concepts and techniques behind data-driven approaches. To this end, the goal of this paper is to provide a tutorial overview of some of the widely-used ML methods that can be useful, amongst others, for discovering and correlating patterns in the data that may be otherwise impractical to decipher by human intuition alone, for learning multivariable nonlinear data-driven prediction models that are capable of describing the complex behavior of plasma interacting with interfaces, and for guiding the design of experiments to explore the parameter space of plasma-assisted processes in a systematic and resource-efficient manner. We illustrate the utility of various supervised, unsupervised and active learning methods using LTP datasets consisting of commonly-available, information-rich measurements (e.g. optical emission spectra, current–voltage characteristics, scanning electron microscope images, infrared surface temperature measurements, Fourier transform infrared spectra). All the ML demonstrations presented in this paper are carried out using open-source software; the datasets and codes are made publicly available. The FAIR guiding principles for scientific data management and stewardship can accelerate the adoption and development of ML in the LTP community.

Physics↗

Lightfall v0.0.1

Lightfall is a desktop application for synchrotron beamline instrument control, data acquisition, and live analysis at the Advanced Light Source (ALS). Built on Python and Qt, it provides a native graphical interface for operating beamline hardware, configuring and executing experimental scans, and visualizing results in real time. Key features include direct integration with EPICS control systems, a built-in electronic logbook, remote beamline access over secure tunnels, and an interprocess communication (IPC) architecture that coordinates with external analysis applications via ZMQ and EPICS process variables. This IPC approach allows Lightfall to orchestrate specialized analysis tools—including GPU-accelerated streaming correlators—without embedding them, avoiding the dependency conflicts common in monolithic scientific software platforms. Compared to prior approaches such as Xi-CAM's plugin-based architecture, Lightfall's design cleanly separates instrument control from domain-specific analysis, enabling feedback-driven acquisition where live analysis results can adjust scan parameters during an experiment. Its native Qt interface provides responsive performance for real-time data visualization that web-based alternatives struggle to match. Lightfall is designed for use by beamline scientists and staff operating synchrotron instruments at national user facilities.

Pandolfi, Ronald [Lawrence Berkeley National Labor↗

Speeding up software with VecCore

Portable and efficient vectorization is a significant challenge in large software projects such as GeantV, ROOT, and experiments’ frameworks. Nevertheless, fully exploiting SIMD parallelism will be a required step in order to bridge the widening gap between the needs and availability of computing resouces for data analysis and processing in particle physics. Although there are SIMD libraries that wrap compiler intrinsics into a convenient interface, they do not always support all available architectures, or they only perform well in some of them. The VecCore library was created to address some of these performance and portability issues by providing a unified abstraction layer on top of existing libraries, such as Vc or UME::SIMD. In this article, we discuss VecCore’s programming model for SIMD code and some use cases in HEP software packages such as VecGeom and GeantV.

Amadio, G.↗

Patient-Centered Radiology with FHIR: an Introduction to the Use of FHIR to Offer Radiology a Clinically Integrated Platform

Fast Healthcare Interoperability Resources (FHIR) is an open interoperability standard that allows external software to quickly search for and access clinical information from the electronic medical record (EMR) in a method that is developer-friendly, using current internet technology standards. In this article, we highlight the new FHIR standard and illustrate how FHIR can be used to offer the field of radiology a more clinically integrated and patient-centered system, opening the EMR to external radiology software in ways unfeasible with traditional standards. We explain how to construct FHIR queries relevant to medical imaging using the Society for Imaging Informatics in Medicine (SIIM) Hackathon application programming interface (API), provide sample queries for use, and suggest solutions to offer a patient-centered, rather than an image-centered, workflow that remains clinically relevant.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Intelligent Hierarchical Resilient Operation of Distribution Systems: Implementation and Validation in a Power Hardware-in-the-Loop Simulation Testbed

This paper reports on the structure of a power hardware-in-the-loop (PHIL) simulation testbed that implements, tests, and validates a novel AI-based hierarchical resilient operation model for distribution systems. The testbed implements the central and distributed controllers of the hierarchical resilient operation model and integrates a Digital Real-Time Simulator (DRTS), protective relays, a Real-Time Automation Controller (RTAC), a Software Defined Network (SDN) switch, and a battery energy storage (BES) system. The testbed provides comprehensive real-time visualization and monitoring capability as an advanced situational awareness and operator interface solution. The IEEE 33-node system is used as a test case to test and validate the operation of the model in normal operation and recovery operation after major outages in a fully automated fashion.

Ganjkhani, Mehdi↗

NeuroCoreX: An Open-Source FPGA-Based Spiking Neural Network Emulator with On-Chip Learning

Spiking Neural Networks (SNNs) are computational models inspired by the event-driven communication and connectivity patterns of biological neural circuits. They enable high energy efficiency and natural support for diverse architectures ranging from layered networks to small-world and graphstructured topologies. In this work, we introduce NeuroCoreX, an open-source, FPGA-based spiking neural network emulator that provides real-time, on-chip learning and flexible network organization. NeuroCoreX supports both feedforward sensory inputs streamed directly from sensors or PCs via UART and recurrent on-chip connectivity, enabling simultaneous processing and learning from external stimuli and internal network dynamics-capabilities rarely available in existing FPGA SNN platforms. The system implements a Leaky Integrate-and-Fire (LIF) neuron model with current-based synapses and supports pair-based STDP learning on both feedforward and recurrent synapses. A lightweight Python interface enables interactive configuration, live monitoring, weight read-back, and experiment control. Importantly, NeuroCoreX is tightly integrated with the SuperNeuroMAT simulator, allowing SNN models to be transferred seamlessly from software to hardware for hardware-in-the-loop development. By combining real-time plasticity, flexible connectivity, and an open-source VHDL implementation, NeuroCoreX provides an extensible and accessible platform for neuromorphic research, algorithm-hardware co-design, and energy-efficient edge intelligence.

Gautam, Ashish [ORNL]↗

Scribe Network API v.1.0.0

SAND2023-07864O Scribe Network API is an add-on tool for Scribe3D software. Scribe Network API documents tabletop exercises in trainings and plays back simulated videos of the scenarios and responses. Users can apply the software to compiled projects, or to a simple visual studio project solution package. The software runs a web application that relays information between computers using Scribe3D through a web application, or web app. The web app involves a representational state transfer (REST) application programming interface that handles sending and receiving Scribe save files and an SQL server that stores the save files. This follow-on package allows users to facilitate a networked tabletop exercise. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Noel, Todd↗

PARETO UI 1.1.0 Release

PARETO is an open-source Python-based software package for oilfield produced water management and beneficiary reuse optimization. PARETO supports produced water industry by providing cost-effective water management solutions. This version introduced an updated User Interface (UI) which makes it easier to navigate and understand the solution for industry users. New Features: - Map files are added for visualization - Added output export function button - Water residual view added - Workflow was streamlined - File extension was expanded - Minor bugfix

AS↗

GADRAS-DRF Enhancements for Safeguards – Custom Peak Fitting to Enhance Model Fitting and Isotopics

One major software update was accomplished within the Gamma Detector Response and Analysis Software-Detector Response Function (GADRAS-DRF) package. This update allows users to adjust individual peak fits for use in subsequent analysis processes within GADRAS-DRF. A graphical user interface (GUI) was implemented so users can see the effect of their fit adjustments on the spectrum. This new feature will enhance the capability of the previously funded auto-enrichment and peak-based 1D model fit feature that was implemented in FY23 (Fiscal Year). Isotopic analysis was performed using M400 data obtained from uranium standards and the isotopic assessment is given with and without manual peak adjustments.

07 ISOTOPE AND RADIATION SOURCES↗

Zero Power Reactor Database (ZPRD) Development Plan

Past sodium-cooled fast reactors (SFR) were built with an active experimental program in place to support the design and development work. Most of the experimental facilities in the United States that were important for SFR design were shutdown in the 1980s and 1990s. Reactor licensing and construction requires any reactor design to be verified against existing reactor facilities or experimental measurements. With the absence of those experimental facilities, modern SFR projects must rely on historical measurements to demonstrate that the engineering modeling software and data being used for the new reactor design work are reliable. There has been a considerable push in the last 6 years by both DOE and commercial companies to obtain historical experimental measurements that are relevant for SFRs, in particular those with features that are important for the new reactor designs of interest. The zero power reactor experiments carried out at Argonne National Laboratory’s critical facilities (ZPR-3, ZPR-6, ZPR-9, and ZPPR) from the 1950s to the 1980s are some of the best reactor physics experiments on SFR technology that are available today. Of particular interest today are the ZPPR-15 measurements done at the ZPPR facility for the Integral Fast Reactor project in the 1980s as they are in line with most commercial and DOE interests today. In the past 10 years, the measurements done on ZPPR-15 have been processed into both Monte Carlo (MCNP) and deterministic models (MC2-3 and DIF3D) useable for validating the engineering modeling software for key parts of the SFR design work. To achieve this, a detailed model description must be created for the experiment and the experimental measurement that the engineering modeling software is to reproduce. Then, an assessment of the uncertainty on the measured quantity which considers all of the sources of uncertainty in defining the model must be obtained and documented. The models created for ZPPR-15 provide the best validation basis available today for neutronics modeling software. Reference 2 is a good resource to understand how these models were built and how the uncertainties on the measured quantities were derived. The intention of the Zero Power Reactor Database (ZPRD), hosted at frdb.ne.anl.gov, is to make available the experimental measurements and models that have been constructed to-date. Though ZPPR-15 measurements are the primary data requested for validation needs, other measurements on ZPPR, ZPR-6, and ZPR-9 in support of the Clinch River Breeder Reactor (CRBR) and Fast Test Reactor (FFTF) should also be considered important for future software validation needs. In this manuscript, the details of available measurements on ZPR-3, ZPR-6, ZPR-9, and ZPPR facilities are summarized, and a general organization of the web interface is displayed. Many of the documents associated with the measurements are export controlled information so access to the database will also have to be controlled.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Autonomous Flow Electrochemistry for Accelerated Catalyst Discovery

Our objective is to develop an Autonomous Chemical Experimentation (ACE) platform that accelerates discovery of new catalytic transformations and other energy-relevant chemical reactions and processes. We intentionally designed ACE to be highly modular, both with respect to its rapid deployment to different chemistries and experimental workflows as well as incorporation of a wide range of different AI algorithms. In addition to the development of the core software architecture, initial efforts were made to incorporate Large Language Models to provide human-interpretable reasoning of the optimizer’s actions, and to develop a user-friendly graphical interface for experimental researchers. ACE was demonstrated using a flow electrocatalysis platform containing an inline FTIR spectrometer for real-time analysis and quantification of the reaction outcome. Human-in-the-loop experiments were performed in which a human researcher conducted an experiment using electrode potentials suggested by ACE, then fed the spectral data back to ACE for decision making. After confirming the successful function of the optimizer, efforts were next directed to automation of the hardware and performed full autonomy tests using three reactions: catalytic oxidation of formate, catalytic oxidation of cyclohexanol, and oxidation of hydroquinone. These studies confirm that ACE can close the loop between reaction execution, analysis, and optimization. They also reveal that more improved product detection methods will be essential for ACE to make well-informed decisions for reactions with low conversions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗