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DOE OSTI2024

Neutronics analysis of Full Size Plate–1 Experiment using MC21

Qualification and testing of Low Enriched Uranium fuel is desired so that it can be used in research reactors instead of High Enriched Uranium. The Full Size Plate - 1 (FSP-1) experiment involves irradiating a low enriched metallic fuel in the Advanced Test Reactor to assist in this general qualification. Prior to irradiation, an in-depth neutronics analysis is needed to ensure the safety requirements of the Advanced Test Reactor are met. To accomplish this, the MC21 software was used to analyze the FSP-1 experiment, which will allow a test run to be performed with this new fuel in the Advanced Test Reactor Critical facility. By verifying and validating the results of the MC21 software with comparisons to other codes and the preliminary irradiation in the Advanced Test Reactor Critical facility, the FSP-1 experiment will be ready to irradiate using the Advanced Test Reactor. This work is concerned with the neutronics analysis of the FSP-1 experiment using the MC21 software.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

New machine protection system at the Spallation Neutron Source – design process and performance analysis

A New Machine Protection System (MPS) at the Spallation Neutron Source (SNS) was developed and implemented on µTCA-based hardware platforms. The system monitors more than 2500 field inputs and shuts off the beam within 10 µs if adverse events occur. We will present system level design process of various firmware and software components as well as the system integration into EPICS environment. The performance analysis of the MPS after two SNS run cycles will also be presented.

Bobrek, Miljko [ORNL] (ORCID:0000000332763451)↗

DOE OSTI2022

Enabling Modular Autonomous Feedback‐Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration

Abstract Materials acceleration platforms (MAPs) operate on the paradigm of integrating combinatorial synthesis, high‐throughput characterization, automatic analysis, and machine learning. Within a MAP, one or multiple autonomous feedback loops may aim to optimize materials for certain functional properties or to generate new insights. The scope of a given experiment campaign is defined by the range of experiment and analysis actions that are integrated into the experiment framework. Herein, the authors present a method for integrating many actions within a hierarchical experimental laboratory automation and orchestration (HELAO) framework. They demonstrate the capability of orchestrating distributed research instruments that can incorporate data from experiments, simulations, and databases. HELAO interfaces laboratory hardware and software distributed across several computers and operating systems for executing experiments, data analysis, provenance tracking, and autonomous planning. Parallelization is an effective approach for accelerating knowledge generation provided that multiple instruments can be effectively coordinated, which the authors demonstrate with parallel electrochemistry experiments orchestrated by HELAO. Efficient implementation of autonomous research strategies requires device sharing, asynchronous multithreading, and full integration of data management in experimental orchestration, which to the best of the authors’ knowledge, is demonstrated for the first time herein.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Code Coverage Status of the ARC Code DASSH-F

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. DASSH-F serves as a steady state thermal hydraulic capability within the ARC system and replaces the SE2-ANL software that preceded it. This document identifies the set of test problems used to assess the code coverage for DASSH-F. The goal is to document what parts of the existing DASSH-F code are touched by the set of test problems and which are not. Because the verification work remains to be done on DASSH-F, one can assume that most of these issues will be resolved as part of that work. The code coverage analysis of DASSH-F was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of DASSH-F. The code coverage tables are given for each submodule of DASSH-F. Because DASSH-F links to modules in DIF3D, some details on coverage changes to the DIF3D linked files is provided. As will be seen, most of the uncovered parts/files can be ignored because they are either for error message and debugging output or obviously not needed by DASSH-F today. Seven features of the DASSH-F code were identified to not be covered by the existing testing suite and thus additional verification test problems are suggested to fully cover these sections.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

An Open-Source Framework for the Computational Analysis and Design of Autothermal Chemical Processes

The main project object was to develop software tools for simulating non-equilibrium autothermal processes, improving the prospects for identifying and designing such systems. The project demonstrates the use of these tools to simulate autothermal pyrolysis, a process recently developed at the pilot-plant scale at Iowa State University. In such process, instead of externally heating a reactor to pro-vide the enthalpy of pyrolysis, sufficient oxygen in the form of air is introduced into the reactor to support partial oxidation of reactants and products with the exothermic energy released supporting endothermic pyrolysis reactions. A fluidized bed is used to assure good mixing of biomass and oxidant and provide an isothermal reaction environment. The amount of oxygen required depends upon the kind of biomass being pyrolyzed and parasitic heat losses from the reactor. For example, for woody biomass pyrolyzed under conditions that simulate adiabatic operation, equivalence ratios can be as low as 0.06, compared to 0.20 or higher for autothermal gasifiers. By removing the heat transfer bottleneck of conventional pyrolysis, operation in autothermal mode allowed a significant increase in reactor throughput process, approaching five times the throughput of the conventionally operated pyrolyzer. Different simulation strategies were considered and developed: a zero-dimensional chemistry model was used to verify the applicability of kinetic schemes to predict biomass fast pyrolysis in autothermal conditions. Conventional chemical reactor models such as the plug flow reactor and the partially stirred reactor were used to investigate the role of mixing in the fluidized bed pyrolyzer and to establish the impact of mixing time on the gas-phase reactions. A comprehensive multiphase computational fluid dynamics (mCFD) framework, including polydisperse granular phase modeling and detailed chemical kinetics was formulated and used to model the experimental setup for autothermal biomass fast pyrolysis at ISU. Multiphase CFD was also used to investigate the role of biomass feed positioning on the mixing of biomass in the pyrolizer. Finally, a reduced order model (ROM), suitable to be implemented in process simulators was obtained. Both the mCFD and the ROM were validated against experiments.

09 BIOMASS FUELS↗

DOE OSTI2025

Improving Dose Modeling With Dynamic Modeling Tools [Slides]

Utilities aiming for higher fuel enrichment for power uprates or extended operation times before refueling must conduct a new dose analysis. Current conservative dose estimation standards may cause utilities to exceed regulatory limits for proposed increased fuel enrichment. A more accurate modeling of doses from reactor accidents can lower these conservative assumptions. Prescott et al. (2022) demonstrated that the Event Modeling Risk Assessment using Linked Diagrams (EMRALD) software tool, developed at Idaho National Laboratory (INL), can be coupled with the Modular Accident Analysis Program (MAAP5) for dynamic accident analysis in reactor plants. EMRALD forms models of potential accident scenarios, while MAAP5 simulates the accident progression and dose consequences. By integrating these software tools with utility-specific data, a more precise estimation of dose consequences from plant accidents can be achieved. Preliminary findings indicate that EMRALD provides accurate mean core damage frequencies for generalized accident scenarios. Future work includes expanding the model to account for plant-specific data and mitigation factors.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Collaboration 51 Correlation Function Analysis Suite (c51_corr_analysis) v0.1.0

This is a data analysis package designed for analyzing correlation functions generated with lattice QCD calculations. The purpose is to make a centralized software suite for use by all members of my collaboration, so that various members can spend less time developing their own analysis codes, and more time extracting the interesting physics from our calculations. There are also 3 independent collaborations that have expressed interest in using this code, so there is some expectation it will be used in the broader international lattice QCD community.

Walker-Loud, Andre↗

DOE OSTI2023

Advancing Elemental and Isotopic Analysis of Uranium Mineral Inclusions: Rapid Screening via Laser-Induced Breakdown Spectroscopy and High-Resolution Laser Ablation-ICP-MS Mapping

The work presented herein employs two laser-based analytical techniques (laser-induced breakdown spectroscopy (LIBS) and laser ablation – inductively coupled plasma – mass spectrometry (LA-ICP-MS)) to spatially determine the elemental and isotopic composition of uranium bearing minerals. Uniquely, this work leverages the high-speed applicability of LIBS to “screen” the sample(s) for their elemental constituents. After determining the location of the uranium inclusions (via LIBS), high-resolution LA-ICP-MS was employed to further characterize the inclusions. The high-resolution (sub-µm) capabilities of LA-ICP-MS were able to extract important information from the uranium minerals including discerning its chemical form (e.g., finchite from carnotite, Sr- and K-bearing uranyl vanadates, respectively) as well as their 235 U/ 238 U isotopic composition. This approach, LIBS followed by LA-ICP-MS, significantly reduces the analysis time (~95 %) in comparison to employing a LA-ICP-MS only approach. Furthermore, this work presented a novel approach to analyzing inclusions via a particle/inclusion analysis tool which is commercially available within the iolite 4 software. This tool allowed for a more accurate characterization of the isotopic distribution of the inclusions, as well as allowing for rapid sizing of the inclusions. Finally, this analytical approach could readily be applied to other sample types in which the target species (e.g., µm-sized inclusions) are embedded in complex matrices (e.g., cm-sized samples).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Radiative heat transfer in FLiBe molten salt participating medium in a vertical heated tube under forced and mixed convection laminar flows

The contribution of radiative heat transfer (RHT) to convective heat transfer in a heated vertical pipe with laminar flow and constant wall temperature, for FLiBe molten salt, is investigated computationally. The combined effects of conduction in the fluid, forced convection, buoyancy, temperature-dependent physical properties, and thermal radiation are investigated. The P1 approximation is employed in the discretization of the Radiative Transfer Equation (RTE). The COMSOL Multiphysics software is used to generate the numerical solutions. The theoretical analysis developed here demonstrates that only for intermediate values of the optical thickness, i.e. τ D ~ O 1 , the participating media effects are expected to be important. This analysis is confirmed computationally and a value of τ D ≈ 4 is shown to lead to the highest increase in overall heat transfer behavior. Under forced convection, the Nusselt ratio N u total / N u no - rad reaches a peak value of 1.76 at τ D = 4 and z/D = 200 , and is less than 1.1 for τ D < 0 . 1 and τ D > 60 . Under aiding-flow mixed convection, N u total / N u no - rad reaches a peak of 1.34 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 4 and τ D > 36 . Under opposing-flow mixed convection, Nu total / Nu no - rad reaches a peak of 1.81 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 2 and τ D > 50 . RHT effects on the overall heat transfer are most pronounced in opposing mixed convection, where N u total / N u no - rad is 2.26 observed at z/D = 50 . The sensitivity to wall emissivity is evaluated; in forced convection, the peak N u total / N u no - rad is 1.66 at ε = 0 (reflective wall) and 2.04 at ε = 1 (absorptive wall). Finally, the sensitivity to pipe diameter is also discussed. Overall, for a vertical heated tube, radiative heat transfer effects lead to enhancement of heat transfer by as high as a factor of two, and they depend on the optical thickness of the flow, mixed convection environment ( Gr / R e 2 and direction of flow relative to the gravitational force), surface emissivity, and entrance effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Mitigation of shunt in poly -Si/SiO$_{x}$ passivated interdigitated back contact monocrystalline Si solar cells by self-aligned etching between doped fingers

Polycrystalline silicon on silicon oxide (poly-Si/SiO x ) passivating contacts can be used for ultra-high-efficiency interdigitated back contact (IBC) monocrystalline silicon solar cells. We evaluate the use of intrinsic poly-Si for the region that isolates the p- and n-type fingers at the back side of IBC devices. To mitigate shunt across the isolation region between the doped p- and n-type fingers, we demonstrate self-aligned subtractive processing by etching the poly-Si in the isolation region using SF6 plasma followed by etching in a tetramethylammonium hydroxide (TMAH) solution. After removal of the poly-Si, the isolation region was passivated with SiN x and Al 2 O 3 , which resulted in an 11.7% increase in the fill factor in a 19.8% efficient device. Furthermore, we evaluate the limitations of this device through Suns-V oc analysis and simulations using SunSolve and Quokka3 solar cell simulation software. Through Quokka3, we show that the most significant efficiency losses come from junction recombination current (J 02 ) in the isolation region between doped fingers. We predict that the cell efficiency can be most improved with reduced J 02 through better isolation of heavily doped fingers by etching the isolation region deeper into the bulk or through enhanced surface chemical passivation in this region.

14 SOLAR ENERGY↗

DOE OSTI2020

Practical considerations for atomistic structure modeling with Cryo-EM maps

We present our experiences and opinions with selected software with respect to atomistic structure modeling with single particle analysis derived maps. These are atomistic model building and fitting method selection criteria and implementation procedures. Since we explain common concepts and caveats that we have explained to our collaborators, we hope that this short perspective will help facilitate active discussion between scientists at different levels and backgrounds.

Kim, Doo Nam↗

DOE OSTI2023

Exploring Future Storage Options for ATLAS at the BNL/SDCC facility

The ATLAS experiment is expected to deliver an unprecedented amount of scientific data in the High Luminosity(HL-LHC) era. As the demand for disk storage capacity in ATLAS continues to rise steadily, the BNL Scientific Data and Computing Center (SDCC) faces challenges in terms of cost implications for maintaining multiple disk copies and adapting to the coming ATLAS storage requirements. To address these challenges, the SDCC Storage team has undertaken a thorough analysis of the ATLAS experiment's requirements, matching them to suitable storage options and strategies, and has explored alternatives to enhance or replace the current storage solution. This paper aims to present the main challenges encountered while supporting big data experiments such as ATLAS. We describe the experiment's specific requirements and priorities, particularly focusing on the critical storage system characteristics of the high-luminosity run and how the key storage components provided by the Storage team work together: the dCache disk storage system; its archival back-end, HPSS; and its OS-level backend Storage. Specifically, we investigate a novel approach to integrate Lustre and XRootD. In this setup, Lustre serves as backend storage and XRootD acts as an access layer frontend, supporting various grid access protocols. Additionally, we also describe the validation and commissioning tests, including the performance comparison between dCache and XRootd. Furthermore, we provide a performance and cost analysis comparing OpenZFS and LINUX MD RAID, evaluate different storage software stacks, and showcase stress tests conducted to validate Third Party Copy (TPC) functionality.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Seamless Wireless Communication Platform for Internet of Things Applications

The rapid growth of the Internet of Things (IoT) devices resulted in the proliferation of wireless technologies to cater to their increasing data rate requirements and support multiple applications. However, such ever-increasing wireless technologies present numerous challenges such as incompatible wireless standards, increased energy consumption, and insecure communication. The traditional gateways proposed in the literature suffers from limitations such as computational complexity, resource requirements, increased cost, and device size. We vision an era of seamless wireless communication to alleviate the aforementioned challenges in IoT applications. through three inter-dependent functionalities namely detection and identification of wireless technologies, energy-efficient transmit power control, and secure end-to-end communication. To prove the concept, a new gateway is proposed to achieve these three functionalities with only physical layer measurements so that the different communication protocols in the higher layers can be avoided. Novel schemes are conceptualized for resource-limited seamless IoT applications. Moreover, the conceptual seamless IoT platform is validated through software-based computer simulation and software-defined radio-based testbed implementation. Finally, the preliminary analysis demonstrates that the proposed platform has great potential in advancing seamless IoT applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Distributed Software-Defined Network Architecture for Smart Grid Resilience to Denial-of-Service Attacks

An important challenge for smart grid security is designing a secure and robust smart grid communications architecture to protect against cyber-threats, such as Denial-of-Service (DoS) attacks, that can adversely impact the operation of the power grid. Researchers have proposed using Software Defined Network frameworks to enhance cybersecurity of the smart grid, but there is a lack of benchmarking and comparative analyses among the many techniques. In this work, a distributed three-controller software-defined networking (D3-SDN) architecture, benchmarking, and comparative analysis with other techniques is presented. The selected distributed flat SDN architecture divides the network horizontally into multiple areas or clusters, where each cluster is handled by a single Open Network Operating System (ONOS) controller. A case study using the IEEE 118-bus system is provided to compare the performance of the presented ONOS-managed D3-SDN, against the POX controller. In addition, the proposed architecture outperforms a single SDN controller framework by a tenfold increase in throughput; a reduction in latency of > 20%; and an increase in throughput of approximately 11% during the DoS attack scenarios.

Agnew Jr., Dennis↗

DOE OSTI2022

THERMAL MODELING OF HANFORD LEAD CANISTER’S HEATER BENCH TESTS

A computational fluid dynamics (CFD) model was built to simulate planned testing of heater assemblies for the Hanford Lead Canister (HLC) project. The HLC is a canister storage system that will contain heaters to simulate the decay heat of nuclear material and provide the canister storage system with environmental conditions equivalent to the operating conditions on a dry storage pad. The HLC will be equipped with long-term data collection and monitoring systems to provide an early warning of corrosion, pitting, cracking, or other signs of canister degradation that might threaten the integrity of the containment boundary over the potentially long term of dry storage. An important part of the HLC development is to confirm the function and ability of the electric heater assemblies that were specially designed to provide heating similar to the decay heat of nuclear material contained within the canister storage system. Heater bench testing is planned for early 2022 in a test configuration that does not include the canister. The goal of the bench testing is to verify that the heaters can replicate the decay heat of a canister with nuclear material and to validate the thermal models, which are critical to understanding the HLC’s thermal environment, including the local air flow within the canister storage system. Testing of the heater assemblies inside the canister system are planned in the future to validate canister level thermal models, and rigorous pre-deployment testing of the complete HLC cask and canister system is intended to be completed before the HLC is deployed in the 2025-2026 timeframe. This study presents the pre-test temperature predictions of the bench testing. A description of the heater assemblies and planned bench testing is presented. The model was developed with the commercial CFD code STAR-CCM+. An uncertainty analysis was run with the CFD model to determine the uncertainty in the temperature predictions and provide a range over which the predicted temperatures are expected to vary. The uncertainty analysis was performed by coupling STAR-CCM+ with the software Dakota, which provides advanced parametric analyses, including quantification of margins and uncertainty with computational models. This work is expected to provide insight into SNF canister behavior.

Suffield, Sarah R.↗

DOE OSTI2025

WizEM

The software provides a flexible pipeline for artificial intelligence (AI) assisted analysis of data collected from an electron microscope. This tool distinctly provides near real-time image quantification results during data collection, incorporating feedback from a user to tune performance.

Akers, Sarah [Pacific Northwest National Laborator↗

DOE OSTI2022

BayFlux v1.0

This is an open source software library for performing Bayesian genome scale 13C Metabolic Flux Analysis (Bayesian 13C MFA). This is a new type of metabolic modeling that quantifies flux in a probabilistic manner at the genome scale.

Garcia Martin, Hector↗

DOE OSTI2025

TalkPipe

SAND2025-11168O TalkPipe is a software tool to help users create and manage complex data analysis tasks involving Large Language Models. Its easy-to-use interface allows users to combine different analytical processes. TalkPipe includes a Python library, a scripting language, and can be run in a Docker container, making it simple to customize and extend. 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.

Bauer, Travis [Sandia National Lab. (SNL-CA), Live↗