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DOE OSTI2019

SAM User's Guide

The System Analysis Module (SAM) is a modern system analysis tool being developed at Argonne National Laboratory for advanced non-LWR safety analysis. It aims to provide fast-running, whole-plant transient analyses capability with improved-fidelity for Sodium-cooled Fast Reactors (SFR), Lead-cooled Fast Reactors (LFR), and Molten Salt Reactors (MSR) or Fluoride-cooled High-temperature Reactors (FHR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage the modern advanced software environments and numerical methods. This document provides a user’s guide, which will help users understand the input description and core capabilities of the SAM code. A brief overview of the code is presented, as well as how to obtain and run it. The input syntax for various parts of the code is provided. Additionally, a number of example problems, starting with simple unit component problems to problems with increasing complexity, are provided. Because the code is still under active development, this SAM User’s Guide will evolve with periodic updates.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2019

Variable Precision Computing

This report summarizes the activities and major accomplishments of the Variable Precision Computing Strategic Initiative project. The overarching goal of this project was to initiate and promote a new paradigm in High Performance Computing (HPC) that would fundamentally change how we represent and make use of representations of real numbers in finite precision and that would establish Lawrence Livermore National Laboratory (LLNL) as a leader in precision-related research for HPC. We pursued three integrated and concurrent research thrusts: new, more dynamic data representations to address data motion and capacity limitations; improved mixed precision algorithms to accelerate computation and to leverage new hardware; and new tools to help developers reason about precision and to automate code transformations. Within these thrust areas, we made significant advances in the use of compressed array data types in numerical calculations, in the theoretical justification, in improved performance, and in the prospects of hardware implementation; in the development of metrics to significantly reduce the storage needs of molecular dynamics simulations; in the development and analysis of efficient mixed-precision algorithms for time-dependent partial differential equations and for orthogonal factorization; and in the capability of tools that can analyze sensitivity of computed results to choices in precision and that can make automated code transformations based on such analysis. We established that there are definite opportunities to realize significant improvements in HPC above and beyond the 2x limits of traditional mixed precision using the technologies we have developed. The project produced numerous papers, presentations, and posters in important venues as well as open-source software contributions to the community, and many of the new capabilities have initiated or are being leveraged in ongoing projects.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

SAM User’s Guide

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

SAM User's Guide

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Develop and verify soil/structure interaction for pile/foundation interaction

Phase II of the Offshore Code Comparison Collaboration, Continued, with Correlation and unCertainty (OC6) project was used to verify the implementation of a new soil-structure interaction (SSI) model for use within offshore wind turbine modeling software. The REDWIN Macro-element model implemented and verified in this study enables a computationally efficient way to model the linear and nonlinear SSI problem, including hysteretic damping, of a monopile structure. The modeling approach was integrated into several modeling tools and a series of increasingly complex simulations was conducted using the IEA 10MW reference turbine mounted on a monopile support structure to verify the coupling between the tools and the REDWIN Macro-element SSI model. This campaign includes only numerical verification between various software and modeling approaches so no experimental measurements are available. The load cases (LC) considered include: LC1 – static response of the tower and substructure LC2 – frequency and mode-shape analysis of the tower and substructure LC3 – response of the tower and substructure due to wind-only loading LC4 – response of the tower and substructure due to wave-only loading LC5 – response of the tower and substructure due to wind and wave loading. Detailed properties of the modeled system are found in the following reference, “Bergua, Roger, Amy Robertson, Jason Jonkman, and Andy Platt. 2021. "Specification Document for OC6 Phase II: Verification of an Advanced Soil-Structure Interaction Model for Offshore Wind Turbines.” Golden, CO: National Renewable Energy Laboratory. NREL/TP-5000-79938. https://www.nlr.gov/docs/fy21osti/79938.pdf. Details on the results from the OC6 Phase II project can be found in the following reference, “Bergua R, Robertson A, Jonkman J, et al. OC6 Phase II: Integration and verification of a new soil–structure interaction model for offshore wind design.” Wind Energy. 2022;25(5):793-810. doi:10.1002/we.2698

17 WIND ENERGY↗

DOE OSTI2022

Ultracold neutron storage simulation using the Kassiopeia software package

The Kassiopeia software package was originally developed to simulate electromagnetic fields and charged particle trajectories for neutrino mass measurement experiments. Recent additions to Kassiopeia also allow it to simulate neutral particle trajectories in magnetic fields based on their magnetic moments. Two different methods were implemented: an exact method that can work for arbitrary fields and an adiabatic method that is limited to slowly-varying fields but is much faster for large precession frequencies. Additional interactions to simulate reflection of ultracold neutrons (UCNs) from material walls and to allow spin–flip pulses were also added. These tools were used to simulate neutron precession in a room temperature neutron electric dipole moment experiment and predict the values of the longitudinal and transverse relaxation times as well as the trapping lifetime. All three parameters are found to closely match the experimentally determined values when simulated with both the exact and adiabatic methods, confirming that Kassiopeia is able to accurately simulate neutral particles. This opens the door for future uses of Kassiopeia to prototype the next generation of atomic traps and UCN experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Development of a Suspension System for the Road Transportation of Cryomodule SSR1 through a Multilevel Finite Element-Multibody Approach

The on-road transportation of cryomodules (CM) is a critical phase during which the structure may be subject to relevant dynamic loading. Thus, an accurate design of Transportation Tool (TT), equipped with a proper suspension system, is mandatory. In this paper the TT design for the PIP-II proto SSR1 CM is presented. A finite element (FE) model was developed considering the main CM parts. However, the full model was not suited for the design of the suspension system because of its computational time. Thus, it was exported as a Modal Neutral File to a multibody (MB) software, where minor components were modeled as rigid bodies or lumped stiffnesses. The reduced MB model considerably shortened the computational time and it was exploited for the design of the TT, which includes helical isolators (HI) acting as a mechanical filter. A real 3D acceleration profile, acquired during the transportation of a LCLS-II CM from Fermilab to SLAC, was used to validate the TT effectiveness in reducing the vibrational loading. In addition, the results of the MB analysis were used to perform FE analysis of critical components, such as bellows.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Computational Tools and Techniques for Modeling of Heterogeneous Materials

The specific goal of this CRADA was the development of computational tools and techniques for meso-to-macroscale modeling of transport processes to predict bulk properties of particulate and composite-based heterogeneous materials. These computational tools are particularly useful in exploring the relationship between a product's constituent materials, manufacturing process, resulting microstructure and bulk properties. The specific results of this project are: (i) advancements to the granular package and rigid body capability of the particle dynamics software, LAMMPS, for simulating fine cohesive particles and non-spherical granular particles; (ii) a software tool kit, documentation, and tutorials for statistical characterization, artificial reconstruction, and property-structure model analysis of material microstructure.

Lechman, Jeremy↗

DOE OSTI2023

Decision-Making Framework to Evaluate Opportunities for Recovery of Rare Earth Elements and Critical Minerals in Produced Water Networks

Oil and gas development activities require a significant amount of water. Given the environmental impacts associated with high consumption and subsequent disposal of this water, there is a need for strategies to support effective reuse of, treatment of, and/or resource recovery from this produced water. These streams can contain appreciable concentrations of rare earth elements (REE) and critical minerals (CM) (e.g., Lithium), which are critical for many important applications in electronics, technology, manufacturing, energy, and medicine [1]. Along with REE/CM present in produced water, other waste streams such as fly ash from coal-fired power plants and acid mine discharge present other potential sources for recovery of REE/CM [2-4]. And with increases in demand for REE/CM, the need for recovery from wastewater streams is becoming even more important. There is a need to develop effective decision-making tools to evaluate the economic and environmental potential for REE/CM recovery from produced water networks while supporting the needs of drilling and hydraulic fracturing activities. In this work, we present our progress in developing a decision-making framework to efficiently design and operate produced water networks for REE/CM recovery. Our approach considers REE/CM recovery from produced water streams alongside other potential wastewater sources. The models consider the location and capacity of storage and decentralized treatment processes as well as the design and operation of pipeline and transportation networks to connect different sources and effectively schedule inventories, reuse, and recovery opportunities. We focus on the evaluation of opportunities for REE/CM recovery with treatment constraints on composition and flow. We demonstrate this framework with an illustrative case study that features diverse production sites, storage facilities, transportation, and treatment sites. This proposed framework will be deployed in an open-source software package that is compatible with the PARETO framework to deliver analysis and decision-making tools that allow stakeholders to quantitatively evaluate potential opportunities for REE/CM recovery in produced water networks.

Pulsipher, Joshua↗

DOE OSTI2016

Framework and algorithms for illustrative visualizations of time-varying flows on unstructured meshes

Photo- and physically realistic techniques are often insufficient for visualization of fluid flow simulations, especially for 3D and time-varying studies. Substantial research effort has been dedicated to the development of non-photorealistic and illustration-inspired visualization techniques for compact and intuitive presentation of such complex datasets. However, a great deal of work has been reproduced in this field, as many research groups have developed specialized visualization software. Additionally, interoperability between illustrative visualization software is limited due to diverse processing and rendering architectures employed in different studies. In this investigation, a framework for illustrative visualization is proposed, and implemented in MarmotViz, a ParaView plug-in, enabling its use on a variety of computing platforms with various data file formats and mesh geometries. Region-of-interest identification and feature-tracking algorithms incorporated into this tool are described. Implementations of multiple illustrative effect algorithms are also presented to demonstrate the use and flexibility of this framework. Here, by providing an integrated framework for illustrative visualization of CFD data, MarmotViz can serve as a valuable asset for the interpretation of simulations of ever-growing scale.

42 ENGINEERING↗

DOE OSTI2016

Quantum transport modelling of silicon nanobeams using heterogeneous computing scheme

We report the development of a powerful method for quantum transport calculations of nanowire/nanobeam structures with large cross sectional area. Our approach to quantum transport is based on Green's functions and tight-binding potentials. A linear algebraic formulation allows us to harness the massively parallel nature of Graphics Processing Units (GPUs) and our implementation is based on a heterogeneous parallel computing scheme with traditional processors and GPUs working together. Using our software tool, the electronic and quantum transport properties of silicon nanobeams with a realistic cross sectional area of ∼22.7 nm{sup 2} and a length of ∼81.5 nm—comprising 105 000 Si atoms and 24 000 passivating H atoms in the scattering region—are investigated. The method also allows us to perform significant averaging over impurity configurations—all possible configurations were considered in the case of single impurities. Finally, the effect of the position and number of vacancy defects on the transport properties was considered. It is found that the configurations with the vacancies lying closer to the local density of states (LDOS) maxima have lower transmission functions than the configurations with the vacancies located at LDOS minima or far away from LDOS maxima, suggesting both a qualitative method to tune or estimate optimal impurity configurations as well as a physical picture that accounts for device variability. Finally, we provide performance benchmarks for structures as large as ∼42.5 nm{sup 2} cross section and ∼81.5 nm length.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Prediction of residual stresses in a multipass pipe weld by a novel 3D finite element approach

Due to enormous computation cost, current residual stress simulation of multipass girth welds are mostly performed using two-dimensional (2D) axisymmetric models. The 2D model can only provide limited estimation on the residual stresses by assuming its axisymmetric distribution. In this study, a highly efficient thermal-mechanical finite element code for three-dimensional (3D) model has been developed based on high performance Graphics Processing Unit (GPU) computers. Our code is further accelerated by considering the unique physics associated with welding processes that are characterized by steep temperature gradient and a moving arc heat source. It is capable of modeling large-scale welding problems that cannot be easily handled by the existing commercial simulation tools. To demonstrate the accuracy and efficiency, our code was compared with a commercial software by simulating a 3D multi-pass girth weld model with over 1 million elements. Our code achieved comparable solution accuracy with respect to the commercial one but with over 100 times saving on computational cost. Moreover, the three-dimensional analysis demonstrated more realistic stress distribution that is not axisymmetric in hoop direction.

Huang, Hui↗

DOE OSTI2016

SU-F-T-262: Commissioning Varian Portal Dosimetry for EPID-Based Patient Specific QA in a Non-Aria Environment

Purpose: Development of an in-house program facilitates a workflow that allows Electronic Portal Imaging Device (EPID) patient specific quality assurance (QA) measurements to be acquired and analyzed in the Portal Dosimetry Application (Varian Medical Systems, Palo Alto, CA) using a non-Aria Record and Verify (R&V) system (MOSAIQ, Elekta, Crawley, UK) to deliver beams in standard clinical treatment mode. Methods: Initial calibration of an in-house software tool includes characterization of EPID dosimetry parameters by importing DICOM images of varying delivered MUs to determine linear mapping factors in order to convert image pixel values to Varian-defined Calibrated Units (CU). Using this information, the Portal Dose Image Prediction (PDIP) algorithm was commissioned by converting images of various field sizes to output factors using the Eclipse Scripting Application Programming Interface (ESAPI) and converting a delivered configuration fluence to absolute dose units. To verify the algorithm configuration, an integrated image was acquired, exported directly from the R&V client, automatically converted to a compatible, calibrated dosimetric image, and compared to a PDIP calculated image using Varian’s Portal Dosimetry Application. Results: For two C-Series and one TrueBeam Varian linear accelerators, gamma comparisons (global 3% / 3mm) of PDIP algorithm predicted dosimetric images and images converted via the inhouse system demonstrated agreement for ≥99% of all pixels, exceeding vendor-recommended commissioning guidelines. Conclusion: Combinations of a programmatic image conversion tool and ESAPI allow for an efficient and accurate method of patient IMRT QA incorporating a 3rd party R&V system.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

BiG-SLiCE 2 v1.0.0

BiG-SLiCE was originally an open source Python-based command line bioinformatics software that offers a highly scalable clustering analysis on biosynthetic gene clusters (BGC) data. It allows a simultaneous analysis of millions of BGCs, exceeding the capability of other existing tools (around one hundred thousands). As a tradeoff, the clustering accuracy is relatively lower and sometimes fall short in corner cases and specific BGC classes such as the RiPPs (Ribosomally-translated, Post-translationally modified Peptides). In BiG-SLiCE V2 (developed in LBNL), the clustering algorithm has been significantly improved to deliver a much accurate result even for RiPPs and other previous corner case classes. Moreover, the speed of the overall pipeline has been improved by 50-100%. Finally, additional features were implemented to support downstream analyses of BiG-SLiCE results, such as customized tabular (TSV/CSV) and columnar (Parquet) outputs.

Kautsar, Satria↗

DOE OSTI2018

SNL ATDM Visualization (ECP ST Capability Assessment Report)

The SNL ATDM Data and Visualization work consolidates existing ATDM activities in scalable data management and visualization. Part of the responsibilities of the SNL ATDM Data and Visualization Project is the maintenance and development of visualization resources for ATDM applications on Exascale platforms. The ATDM Scalable Visualization project provides visualization and analysis required to satisfy the needs of the ASC/ATDM applications on next-generation, many-core platforms. This involves many activities including the re-engineering of visualization algorithms, services, and tools that enable ASC customers to carry out data analysis on ASC systems and ACES platforms. Current tools include scalable data analysis software released open source through ParaView, VTK, and Catalyst. We are also both leveraging and contributing to VTK-m, a many-core visualization library, to satisfy our visualization needs on advanced architectures. The scope of the Scalable Visualization under ATDM at SNL is R&D for the programming model and implementation of visualization code for ASC/ATDM projects and ASC/ATDM application support.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

SAS4A/SASSYS-1 Verification Testing for Sodium Fast Reactor Applications (Acceptance Testing Report)

SAS4A/SASSYS-1 (SAS) is a simulation tool used to perform deterministic analyses of anticipated events as well as design basis and beyond design basis accidents for advanced liquid-metal- cooled nuclear reactors. With its origin as SAS1A in the late 1960s, the SAS series of codes has been under continuous use and development for over fifty years and represents a critical investment in safety analysis capabilities for the U.S. Department of Energy. To support demonstration of software pedigree and confirm key functional requirements, this report has been generated to provide detailed verification of the software. Although SAS was developed to support the analysis of any liquid-metal-cooled nuclear reactor, the acceptance testing described in this document focuses on the verification of SAS capabilities as they relate to pool-type Sodium Fast Reactors (SFRs). This report includes documentation of the test problem definition, analytical solution(s), computational solution(s), acceptance criteria, comparisons of analytical/computational solutions, and determination of acceptance of the computational solution(s). Deviations from acceptance criteria are noted.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Cluster Dynamics Modeling Needs for the Advanced Materials and Manufacturing Technologies Program

This milestone report aims to identify and assess the cluster dynamics (CD) modeling requirements within the Department of Energy's Office of Nuclear Energy (DOE-NE) Advanced Materials and Manufacturing Technologies (AMMT) program and to communicate these needs to the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The goal is to ensure NEAMS is well-informed about the CD modeling requirements to support AMMT's mission of accelerating the development, qualification, demonstration, and deployment of advanced structural materials and manufacturing for nuclear energy applications. CD modeling is an essential tool for predicting the degradation of structural materials under irradiation, which is a key component of AMMT's accelerated qualification process. The AMMT program focuses on both additively manufactured and wrought structural alloys, such as laser powder-bed fusion 316H austenitic stainless steel, alloy 709, Haynes 244, and alloy 617. These materials require a generalized CD modeling framework to facilitate rapid model development and computational simulation. A flexible, generalized CD software, similar to the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework, would enable modeling of various cluster types, including defect clusters, defect-solute clusters, and multicomponent clusters, incorporating thermodynamics and kinetics parameters. Radiation effects, microstructural feature evolution, and multi-dimensional modeling are critical considerations for the CD model. The usability of the CD code should allow for easy modification and coupling with MOOSE-based simulations. Additionally, the software should adhere to Nuclear Quality Assurance-1 standards, include a testing suite for verification and validation, and be version-controlled within a national laboratory-managed Git repository. Benchmark problems are needed to assess code predictions and performance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Sirepo : an open-source cloud-based software interface for X-ray source and optics simulations

Sirepo , a browser-based GUI for X-ray source and optics simulations, is presented. Such calculations can be performed using SRW ( Synchrotron Radiation Workshop ), which is a physical optics computer code, allowing simulation of entire experimental beamlines using the concept of a `virtual beamline' with accurate treatment of synchrotron radiation generation and propagation through the X-ray optical system. SRW is interfaced with Sirepo by means of a Python application programming interface. Sirepo supports most of the optical elements currently used at beamlines, including recent developments in SRW . In particular, support is provided for the simulation of state-of-the-art X-ray beamlines, exploiting the high coherence and brightness of modern light source facilities. New scientific visualization and reporting capabilities have been recently implemented within Sirepo , as well as automatic determination of electron beam and undulator parameters. Publicly available community databases can be dynamically queried for error-free access to material characteristics. These computational tools can be used for the development and commissioning of new X-ray beamlines and for testing feasibility and optimization of experiments. The same interface can guide simulation on a local computer, a remote server or a high-performance cluster. Sirepo is available online and also within the NSLS-II firewall, with a growing number of users at other light source facilities. Our open source code is available on GitHub.

99 GENERAL AND MISCELLANEOUS↗