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DOE OSTI2023

2023 FORCE Development Status Update

Technical and economic analysis of integrated energy systems (IES) using software models is a complex process requiring multiple commodity market decision analysis, optimal control, process modeling, and stochastic analysis. Many assumptions used in traditional energy analysis tools do not hold in future energy markets with significant storage and variable renewable energy sources (VRE), let alone with multiple commodity markets. Capturing these intricate elements for accurate techno-economic analysis of IES led to the development of the Framework for Optimization of ResourCes and Economics (FORCE) tool suite under the U.S. Department of Energy’s Integrated Energy Systems crosscutting technology program. With the aim of a full framework release in 2025, many improvements to the FORCE tool suite were developed in fiscal year 2023 (FY23). These improvements broadly fit into three focuses for development of FORCE: capability, accessibility, and reliability. Capability refers to the ability of FORCE to accurately model the technical and economic viability of various IES. Accessibility refers to ease-of-use for new and existing IES analysts to efficiently set up, analyze, and produce results using FORCE. Reliability refers to the consistency of the software, allowing consistency to analysis regardless of erstwhile changes to the software. In addition to many smaller changes, there are three major capability improvements in FORCE in FY23. In summary, FORCE developments in FY23 have moved us close to all the capability requirements for FORCE 1.0 to be delivered in FY25. Inclusion of Bayesian optimization, resilience metrics, and levelized cost analysis expand the capability, accessibility, and reliability of FORCE.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

AniMACCS User Guide

AniMACCS is a utility code in the MELCOR Accident Consequence Code System (MACCS) software suite that allows for certain MACCS output information to be visually displayed and overlaid onto a geospatial map background. AniMACCS was developed by Sandia National Laboratories for the U.S. Nuclear Regulatory Commission. MACCS is designed to calculate health and economic consequences following a release of radioactive material in the atmosphere. MACCS accomplishes this by modeling the atmospheric dispersion, deposition, and consequences of the release, which depend on several factors including the source term, weather, population, economic, and land-use characteristics of the impacted geographical area. From these inputs, MACCS determines the characteristics of the plume, as well as ground and air concentrations as a function of time and radionuclide.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2024

NEML2: A High Performance Library for Constitutive Modeling

NEML2, the New Engineering Material model Library, version 2, is an offshoot of NEML, an earlier material modeling code developed at Argonne National Laboratory. NEML2 extends the key philosophy of its predecessor, i.e., material models are flexible, modular, and can be built from smaller blocks. It also provides modern features that do not exist in the framework of its predecessor such as material model vectorization, automatic differentiation, device-portable just-in-time compilation, operator fusion, lazy tensor evaluation, etc. Moreover, NEML2 can seamlessly integrate with the popular machine learning package PyTorch to take advantage of modern and fast-growing machine learning techniques. In this fiscal year, the development of core library features and capabilities are complete. The purpose of this report is not to serve as a verbatim copy of the software API reference (which is available online at https://reverendbedford.github.io/neml2/). Instead, this report documents the motivation, implementation, design choices, and usage of each core capability as well as their applications in solving practical engineering problems. This report is compiled based on the NEML2 major release 2.0.0.

36 MATERIALS SCIENCE↗

DOE OSTI2020

235-F GoldSim Fate and Transport Model: Uncertainty Quantification

Building 235-F was configured with two missions in mind: Actinide Billet Line (ABL) and the fabrication of Pu-238 oxide for space program applications. ABL produced Np-237 billets for use in SRS reactors, whereas the design process, fabrication, and examination of Pu-238 oxide powder occurred within the following areas, respectively: Plutonium Experimental Facility (PEF), Plutonium Fuel Form (PuFF), and Old Metallography Lab (OML). By 1990 production ceased and by 2006 de-inventory occurred; however, assays have shown significant holdup remains within ABL and PuFF. As a result, 235-F is a Category 2 nuclear facility, with plans to undergo deactivation and decommission (D and D) via In-Situ Disposal (ISD). The purpose of this project is to ensure United States Environmental Protection Agency (USEPA) groundwater radiation maximum contaminant level (MCL) and dosage standards are met during the D and D of 235-F by quantifying uncertainty through probabilistic modeling and evaluation of various ISD alternatives. GoldSim is a dynamic modeling software package with a graphical, object-oriented interface capable of capturing the influence of complex system input variability on probabilistic system outcomes. A GoldSim stochastic fate and transport model for 235-F was developed and matched with a PORFLOW deterministic model to simulate probabilistic release and flow of radionuclides from ABL and PuFF into the vadose zone, the Upper Three Runs (UTR) Aquifer, and UTR Creek. The GoldSim model was used to probabilistically evaluate four ISD scenarios against USEPA groundwater radiation MCLs and dosage standards. The deterministic 235-F GoldSim fate and transport model continues to be refined to match the results of the PORFLOW deterministic model to ensure the model accurately represents radionuclide movement through the groundwater system. The stochastic variables that are utilized within the GoldSim model are founded on the most current data; a conservative perspective is taken where needed. Alignment with the PORFLOW deterministic model, coupled with input stochastic variability, allows the probabilistic 235-F GoldSim model to capture the conservative breadth of possible outcomes for radionuclide fate within this particular system. This ensures that the USEPA MCLs and dosage limits hold even in the worst case scenarios.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Directing Nanoparticle Organization in Response to Diverse Chemical Inputs

Signaling cascades are crucial for transducing stimuli in biological systems, enabling multiple stimuli to regulate a downstream target with precisely controlled timing and amplifying signals through a series of intermediary reactions. Developing a robust signaling system with such capabilities would be pivotal for programming complex behaviors in synthetic DNA-based molecular devices. However, although “software” such as nucleic acid circuits could potentially be harnessed to relay signals to DNA-based nanostructure hardware, such explorations have been limited. Here, in this study, we develop a platform for transducing a variety of stimuli via messenger-mediated reactions to regulate the release and reloading of gold nanoparticles (AuNPs) in a 3D DNA framework. In the first step, an in vitro transcription circuit is engineered to sense and amplify chemical stimuli, including arbitrary DNA sequences and proteins, producing RNA. In the second step, the RNA releases the DNA-coated AuNPs from the DNA framework via a strand displacement reaction. AuNP reloading is controlled by a separate step driven by degradation of the RNA. Our platform holds promise for applications requiring dynamic multiagent control over DNA-based devices, offering a versatile tool for advanced molecular device engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Hydropower Biological Evaluation Toolset Best Practice Guide

Field studies using live fish are necessary for the evaluation of turbine biological performance, but they cannot determine the specific hydraulic conditions or physical stresses experienced by the fish, the locations where deleterious conditions occur, or the specific causes of the biological response. Using the Sensor Fish (SF) sensing technology, this deficiency can be overcome because the SF can be released independently or concurrently with live fish directly into operating infrastructure, and it takes high-frequency measurements of hydraulic conditions such as pressure, acceleration, and rotation acting on a body in situ during downstream passage. The Hydropower Biological Evaluation Tools (HBET; Hou et al. 2018) software package, developed by Pacific Northwest National Laboratory (PNNL), is designed to assemble, organize, and process data collected by the PNNL-developed SF and by live fish. HBET was developed specifically to design SF field studies, process the raw data, and analyze the processed data efficiently and scientifically. Its objectives are to facilitate SF studies focused on characterizing hydraulic conditions and to apply SF data for evaluating the impacts on fish from passage through hydro-structures. HBET allows users to design new studies, analyze data, perform statistical analyses, and evaluate predicted biological responses. It can be used by researchers, turbine designers, hydropower operators, and regulators to evaluate hydro-structures to enhance environmental sustainability in a cost-effective manner.

13 HYDRO ENERGY↗

DOE OSTI2023

A step towards the final frontier: Lessons learned from acceptance testing of the first HPE/Cray EX 3000 system at ORNL

Summary In this article, we summarize the deployment of the Air Force Weather (AFW) HPC11 system at Oak Ridge National Laboratory (ORNL) including the process followed to successfully complete acceptance testing of the system. HPC11 is the first HPE/Cray EX 3000 system that has been successfully released to its user community in a federal facility. HPC11 consists of two identical 800‐node supercomputers, Fawbush and Miller, with access to two independent and identical lustre parallel file systems. HPC11 is equipped with Slingshot 10 interconnect technology and relies on the HPE Performance Cluster Manager software for system configuration. ORNL has a clearly defined acceptance testing process used to ensure that every new system deployed can provide the necessary capabilities to support user workloads. We worked closely with HPE and AFW to develop a set of tests that used the United Kingdom's Meteorological Office's Unified Model and 4‐dimensional variational data assimilation. We also included benchmarks and applications from the Oak Ridge Leadership Computing Facility portfolio to fully exercise the HPE/Cray programming environment and evaluate the functionality and performance of the system. Acceptance testing of HPC11 required parallel execution of each element on Fawbush and Miller. In addition, careful coordination was needed to ensure successful acceptance of the newly deployed lustre file systems alongside the compute resources. In this work, we present test results from specific system components and provide an overview of the issues identified, challenges encountered, and the lessons learned along the way.

Melesse Vergara, Verónica G.↗

DOE OSTI2020

Development of a Versatile, Full-featured Search Functionality for Indico

Indico, CERN’s popular open-source tool for event management, is in widespread use among facilities that make up the HEP community. It is extensible through a robust plugin architecture that provides features such as search and video conferencing integration. In 2018, Indico version 2 was released with many notable improvements, but without a full-featured search functionality that could be implemented easily outside of CERN. At both Fermi and Brookhaven National Laboratories, the user community viewed the lack of this popular feature as a significant impediment to deployment of the new software. In the meantime, CERN embarked upon a major redesign of their core search service, one that would also necessitate a rewrite of the Indico search interface. Seeing this pressing need, the two US labs decided to collaborate, with assistance from the CERN development team, on a project to develop the requisite search functionality for the larger user community. The resulting design exploits the simplified schema defined in the new CERN Search micro-service, based on Invenio and Elasticsearch, while still providing a flexible path to implementation for alternative backend search services. It is intended to provide a software package that can be installed easily and used out of the box, by anyone at any site. This paper will discuss the design choices and architectural challenges, and provide an overview of the deployment and use of these new plugins.

Constanta, Penelope↗

DOE OSTI2024

From Sim to Real: A Pipeline for Training and Deploying Traffic Smoothing Cruise Controllers

Designing and validating controllers for connected and automated vehicles to enhance traffic flow presents significant challenges, from the complexity of replicating real-world stop-and-go traffic dynamics in simulation, to the intricacies involved in transitioning from simulation to actual deployment. In this work, we present a full pipeline from data collection to controller deployment. Specifically, we collect 772 km of driving data from the I-24 in Tennessee, and use it to build a one-lane simulator, placing simulated vehicles behind real-world trajectories. Using policy-gradient methods with an asymmetric critic, we improve fuel efficiency by over 10% when simulating congested scenarios. Our comprehensive approach includes reinforcement learning for controller training, software verification, hardware validation and setup, and navigating various sim-to-real challenges. Furthermore, we analyze the controller's behavior and wave-smoothing properties, and deploy it on four Toyota Rav4’s in a real-world validation experiment on the I-24. Lastly, we release the driving dataset, the simulator and the trained controller, to enable future benchmarking and controller design.

42 ENGINEERING↗

DOE OSTI2021

A Step Towards the Final Frontier: Lessons Learned from Acceptance Testing of the First HPE/Cray EX 3000 System at ORNL

In this paper, we summarize the deployment of the Air Force Weather (AFW) HPC11 system at Oak Ridge National Laboratory (ORNL) including the process followed to successfully complete acceptance testing of the system. HPC11 is the first HPE/Cray EX 3000 system that has been successfully released to its user community in a federal facility. HPC11 consists of two identical 800-node supercomputers, Fawbush and Miller, with access to two independent and identical Lustre parallel file systems. HPC11 is equipped with Slingshot 10 interconnect technology and relies on the HPE Performance Cluster Manager (HPCM) software for system configuration. ORNL has a clearly defined acceptance testing process used to ensure that every new system deployed can provide the necessary capabilities to support user workloads. We worked closely with HPE and AFW to develop a set of tests that used the United Kingdom’s Meteorological Office’s Unified Model (UM) and 4DVAR. We also included benchmarks and applications from the Oak Ridge Leadership Computing Facility (OLCF) portfolio to fully exercise the HPE/Cray programming environment and evaluate the functionality and performance of the system. Acceptance testing of HPC11 required parallel execution of each element on Fawbush and Miller. In addition, careful coordination was needed to ensure successful acceptance of the newly deployed Lustre file systems alongside the compute resources. In this work, we present test results from specific system components and provide an overview of the issues identified, challenges encountered, and the lessons learned along the way.

Melesse Vergara, Veronica↗

DOE OSTI2021

Validation of the Public Radiation Exposure Calculation for the Incident at the National Institute of Standards and Technology Center for Neutron Research on February 3, 2021

The Department of Energy/National Nuclear Security Administration Consequence Management Program was contacted by the Health Physics Chief of the National Institute of Standards and Technology Center for Neutron Research (NCNR) to review public radiation exposure calculations for an event that occurred on its Gaithersburg, Maryland, campus on February 3, 2021. Subject matter experts from the Nuclear Emergency Support Team (NEST) assets, specifically the Consequence Management Home Team (CMHT) and the National Atmospheric Release Advisory Center (NARAC), were selected to provide support. CMHT used three separate modeling codes to validate the results the scientists at NCNR calculated using the HotSpot model. The analyses were performed using NARAC’s in-house Lagrangian dispersion codes known as LODI and Aeolus, as well as the Turbo FRMAC software from Sandia National Laboratories. The team used parameters provided by the NCNR scientists regarding the site, applicable observable meteorological data, and environmental survey and sampling data to estimate public exposure. Each model estimated public dose at much less than 0.5 mrem. CMHT concurs with the NCNR public radiation exposure calculations which state that members of the public at the 400-meter boundary would have received a radiological dose of less than 0.5 mrem.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2022

GDSA Framework Development and Process Model Integration FY2022

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is disposal system modeling (Sassani et al. 2021). The SFWST Geologic Disposal Safety Assessment (GDSA) work package is charged with developing a disposal system modeling and analysis capability for evaluating generic disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2022 advances of the Geologic Disposal Safety Assessment (GDSA) performance assessment (PA) development groups of the SFWST Campaign. The common mission of these groups is to develop a geologic disposal system modeling capability for nuclear waste that can be used to assess probabilistically the performance of generic disposal options and generic sites. The modeling capability under development is called GDSA Framework (pa.sandia.gov). GDSA Framework is a coordinated set of codes and databases designed for probabilistically simulating the release and transport of disposed radionuclides from a repository to the biosphere for post-closure performance assessment. Primary components of GDSA Framework include PFLOTRAN to simulate the major features, events, and processes (FEPs) over time, Dakota to propagate uncertainty and analyze sensitivities, meshing codes to define the domain, and various other software for rendering properties, processing data, and visualizing results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

FGMS-poster

Idaho National Laboratory (INL) performs post irradiation examination (PIE) of tri-structural isotropic (TRISO)-coated particle fuel to help qualify it for high temperature gas cooled reactors. TRISO fuel compacts are re-irradiated in the Neutron Radiography Reactor (NRAD) to generate the short lived fission products needed for fission product release testing. The Fuel Accident Condition Simulator (FACS) furnace and newly added Screen Neutron Irradiated Fuel for Failure (SNIFF) furnace heat the compacts in helium to temperatures of up to 2,000°C, prompting fission product release—predominantly gaseous xenon and krypton isotopes and condensable products such as cesium—from failed particles. These released isotopes are transported to a fission gas monitoring system (FGMS 1 or FGMS 3), where they accumulate in cryogenic cold traps and are quantified using high-purity germanium (HPGe) detectors. The addition of SNIFF and FGMS 3 increases throughput by enabling simultaneous testing of multiple compacts. Furthermore, automated INL developed software provides continuous, near-real time monitoring of fission product inventories and manages the liquid nitrogen cooling of the traps. These system enhancements improve the efficiency, data quality, and testing capacity of TRISO fuel performance evaluations.

07 - ISOTOPES AND RADIATION SOURCES↗

DOE OSTI2023

CCSI Toolset 3.17 Release

CCSI Toolset 3.17 Release Highlights A workaround was developed to allow complex Aspen Custom Modeler (ACM) models to be used in FOQUS. This workaround uses Visual Basic for Applications to connect the ACM models to FOQUS. The ability for User plugins to be uploaded to FOQUS Cloud was added. The documentation was updated to include Optional Software Install and Tutorial Notes to clarify the usage of Turbine and SimSinter in installation instructions and adds a link to the relevant tutorial page. The Sequential Design of Experiments documentation was updated with current screenshots. The copyright was updated to include 2023.

AS↗

DOE OSTI2021

Oxidation and pyrolysis of methyl propyl ether

The ignition, oxidation, and pyrolysis chemistry of methyl propyl ether (MPE) was probed experimentally at several different conditions, and a comprehensive chemical kinetic model was constructed to help understand the observations, with many of the key parameters computed using quantum chemistry and transition state theory. Experiments were carried out in a shock tube measuring time variation of CO concentrations, in a flow tube measuring product concentrations, and in a rapid compression machine (RCM) measuring ignition delay times. The detailed reaction mechanism was constructed using the Reaction Mechanism Generator software. Sensitivity and flux analyses were used to identify key rate and thermochemical parameters, which were then computed using quantum chemistry to improve the mechanism. Validation of the final model against the 1-20 bar 600-1500 K experimental data is presented with a discussion of the kinetics. The model is in excellent agreement with most of the shock tube and RCM data. Strong non-monotonic variation in conversion and product distribution is observed in the flow-tube experiments as the temperature is increased, and unusually strong pressure dependence and significant heat release during the compression stroke is observed in the RCM experiments. These observations are largely explained by a close competition between radical decomposition and addition to O2 at different sites in MPE; this causes small shifts in conditions to lead to big shifts in the dominant reaction pathways. The validated mechanism was used to study the chemistry occurring during ignition in a diesel engine, simulated using Ignition Quality Test (IQT) conditions. At the IQT conditions, where the MPE concentration is higher, bimolecular reactions of peroxy radicals are much more important than in the RCM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

HPAC Validation against NRC Documentation

This report describes validation of the radiological source terms in the Nuclear Facility Accident (NFAC) module of the Defense Threat Reduction Agency (DTRA)’s Hazard Prediction and Assessment Capability (HPAC) software. The validation will be conducted by comparing the source terms defined in HPAC to published data from references approved by the U. S. Nuclear Regulatory Commission (NRC). Comparisons will be done for both pressurized water reactors (PWRs) and boiling water reactors (BWRs). This comparison includes the magnitude, isotopic composition, and timing of the release fractions over the course of a severe or moderate accident. Calculations for both facility-specific nuclear power plants and for more generic reactor categories are involved. It is shown that the NFAC radiological source terms in HPAC agree well with NRC standards for moderate and severe accidents at PWRs and BWRs.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2021

Watchmen 3.0.0 Users Guide: Revision 6

Watchmen is a research software application developed by Pacific Northwest National Laboratory (PNNL) that incorporates the scientific and operational expertise for reviewing data from treaty monitoring radionuclide stations. The radionuclide stations are part of the International Monitoring System (IMS), a worldwide network to monitor for nuclear explosions. The data the IMS produces are critical to determine if a radionuclide release event is from a nuclear explosion. Stations deliver their measurements and system status to the International Data Centre (IDC), which forwards it via email to all subscribers. Watchmen is capable of processing data from several radioxenon station types.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Watchmen 3.1.0 Users Guide: Revision 7

97 MATHEMATICS AND COMPUTING↗