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At least 19 records

Evaluation of ASCE 4-16 and AISC 43-18 (Draft) for use in the Risk-Informed Performance-Based Seismic Design of Nuclear Power Plant Structures, Systems, and Components

This report describes the assessment of ASCE Standards 4-16 and 43-18 (Draft) for use in the Risk-Informed Performance-Based (RIPB) seismic design of structures, systems, and components (SSCs) at nuclear power plants. This work was performed for the U.S. Nuclear Regulatory Commission (NRC) Office of Regulatory Research (RES), to support potential endorsement of these industry standards for the design of nuclear power plants based on the RIPB approach. Currently, the NRC endorses a deterministic design approach for demonstrating the design adequacy of SSCs based on the Standard Review Plan (NUREG-0800) and NRC Regulatory Guides. In the RIPB approach, the design criteria are developed to achieve a target performance goal, which is defined by the annual frequency of occurrence of the design basis earthquake (i.e., Seismic Design Category) and the acceptable level of structural performance (i.e., Limit State) for the SSCs. ASCE 4-16 provides methods for performing a seismic analysis of structures to obtain the seismic response of these structures (e.g., building displacements, accelerations, in-structure response spectra) which are used in the design of the SSCs. It also provides methods for performing seismic analysis of SSCs to determine the seismic demands (e.g. member forces and displacements) needed to design individual SSCs. ASCE 43-18 (Draft) provides the criteria for the seismic design of SSCs using the seismic demands developed in ASCE 4-16. The use of ASCE Standard 43-18 (Draft), along with ASCE 4-16, provides the criteria for the seismic design of the SSCs. ASCE 43-18 (DRAFT) relies on other consensus codes and standards such as ACI 349 for reinforced concrete, AISC/N690 for steel structures, ASME Section III for pressure-retaining mechanical components and Containments, and IEEE-344 for Class 1E equipment. The goal of this technical review was to assess the adequacy of the provisions in these standards for use by the NRC in developing regulatory guidance for design of SSCs in nuclear power plants, based on the RIPB approach. The research reported herein describes the basis for acceptance of the new standards and identifies areas where additional staff guidance is needed for the seismic design of SSCs at nuclear power plants. This technical review has determined that ASCE 4-16 and ASCE 43-18 (Draft) provide an appropriate framework for the seismic design of SSCs at nuclear power plants using a Risk-Informed Performance-Based approach. However, some of the criteria therein warrant exceptions, qualifications, and/or clarifications.

42 ENGINEERING↗

Advanced Simulation and Computing: ASC FY24 Implementation Plan

The DOE National Nuclear Security Administration (NNSA) Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, security, and reliability of the U.S. nuclear stockpile. The SSP incorporates nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. The suite of data analyzed comes from activities including previous nuclear tests, stockpile surveillance, experimental research, and development and engineering programs. This integrated national program requires the continued use of experimental facilities and the computational capabilities to support the SSP missions. These component parts, in addition to an appropriately scaled production capability, enable NNSA to support stockpile requirements. The ultimate goal of the SSP, and thus of the Advanced Simulation and Computing (ASC) program, is to ensure that the U.S. maintains a safe, secure, and effective strategic deterrent. The ASC program is a cornerstone of the SSP, providing simulation capabilities and computational resources to support the annual stockpile assessment and certification process, study advanced nuclear weapons design and manufacturing processes, analyze accident scenarios and weapons aging, and provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This work requires a balance of resources, including technical staff, hardware, simulation software, and computer science solutions. The ASC program focuses on increasing the predictive capabilities in a three-dimensional (3D) simulation environment while maintaining support to the SSP. The Program continues to improve its unique tools for understanding and solving progressively more difficult stockpile problems (sufficient resolution, dimensionality, and scientific details), and quantifying critical margins and uncertainties. Resolving each issue requires increasingly difficult analyses because the aging process has progressively moved the stockpile further from the original test base. While the focus remains on the U.S. nuclear weapons program, where possible, the Program also enables the use of high-performance computing (HPC) and simulation tools to address broader national security needs, such as foreign nuclear weapon assessments and nuclear counterterrorism. The 2022 Nuclear Posture Review (NPR) calls for NNSA to “deliver a modern, adaptive nuclear security enterprise based on an integrated strategy for risk management, production-based resilience, science and technology innovation, and workforce initiatives.” Furthermore, “NNSA will establish a Science and Technology Innovation Initiative to accelerate the integration of science and technology (S&T) throughout its activities.” Executing this strategy necessitates the continued emphasis on developing and sustaining high-quality scientific and engineering staff, as well as supporting computational and experimental capabilities. These components constitute the foundation of the nuclear weapons program. The continued success of the SSP and LEPs is predicated upon the ability to credibly certify the stockpile, without a return to underground nuclear tests (UGTs). Shortly after the nuclear test moratorium entered into force in 1992, the Accelerated Strategic Computing Initiative (ASCI) was established to provide an extensive simulation capability to underpin stockpile certification. While computing and simulation have always been essential to the success of the nuclear weapons program, the program goal of ASCI was to execute NNSA’s vision of using these tools in support of the stockpile stewardship mission. The ASCI program was essential to the successful demonstration of the SSP, providing critical nuclear weapons simulation and modeling capabilities. ASCI officially evolved into the ASC program in fiscal year (FY) 2005, but the mission remains essentially the same: provide the simulation and computational capabilities that underpin the ability to maintain a safe, secure, effective nuclear weapon stockpile, without returning to underground nuclear testing. The capabilities that the ASC program provides at the national laboratories play a vital role in the nuclear security enterprise and are necessary for fulfilling the stockpile stewardship and life extension requirements outlined for NNSA. The Program develops modern simulation tools that provide insights into stockpile aging issues, provide the computational and simulation tools that enable designers and analysts to certify the current stockpile and life-extended nuclear weapons, and inform the decision-making process when any modifications in nuclear warheads or the associated manufacturing processes are deemed necessary. Furthermore, ASC is enhancing the predictive simulation capabilities that are essential to evaluate weapons effects, design experiments, and ensure test readiness. The ASC program continues to improve its unique tools to solve stockpile problems— with a focus on sufficient resolution, dimensionality, and scientific detail—to enable Quantification of Margins and Uncertainties (QMU) and to resolve the increasingly difficult analyses needed for stockpile stewardship. The needs of the Stockpile Management and Production Modernization programs (formerly Directed Stockpile Work) also drive the requirements for simulation and computational resources. These requirements include planned LEPs, stockpile support activities, and mitigation efforts against the potential for technical surprise. All of the weapons within the current stockpile are in some stage of the life extension process. The simulation and computational capabilities are crucial for successful execution of these life extensions and for ensuring NNSA can certify these life-extended weapons without conducting a UGT.

97 MATHEMATICS AND COMPUTING↗

Asc-Seurat: analytical single-cell Seurat-based web application

Abstract Background Single-cell RNA sequencing (scRNA-seq) has revolutionized the study of transcriptomes, arising as a powerful tool for discovering and characterizing cell types and their developmental trajectories. However, scRNA-seq analysis is complex, requiring a continuous, iterative process to refine the data and uncover relevant biological information. A diversity of tools has been developed to address the multiple aspects of scRNA-seq data analysis. However, an easy-to-use web application capable of conducting all critical steps of scRNA-seq data analysis is still lacking. Summary We present Asc-Seurat, a feature-rich workbench, providing an user-friendly and easy-to-install web application encapsulating tools for an all-encompassing and fluid scRNA-seq data analysis. Asc-Seurat implements functions from the Seurat package for quality control, clustering, and genes differential expression. In addition, Asc-Seurat provides a pseudotime module containing dozens of models for the trajectory inference and a functional annotation module that allows recovering gene annotation and detecting gene ontology enriched terms. We showcase Asc-Seurat’s capabilities by analyzing a peripheral blood mononuclear cell dataset. Conclusions Asc-Seurat is a comprehensive workbench providing an accessible graphical interface for scRNA-seq analysis by biologists. Asc-Seurat significantly reduces the time and effort required to analyze and interpret the information in scRNA-seq datasets.

60 APPLIED LIFE SCIENCES↗

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX-· Sol (ECX- = NCSe-, AsCSe- and AsCS-; Sol = H2O, CH3CN)

Six monosolvated cyanate analogue clusters ECX-?Sol (ECX– = NCSe-, AsCSe-, and AsCS-; Sol = H2O and CH3CN) were investigated using negative ion photoelectron spectroscopy (NIPES). NIPES experiments show that these clusters possess overall similar spectra compared to their respective isolated ECX- anions but shift to higher electron binding energy with solvent CH3CN stabilizing the excess electrons slightly more than H2O. For the ECX-·H2O series, vertical detachment energies and their increments relative to the bare species are measured to be 3.700 / 0.370, 3.085 / 0.425, 3.085 / 0.430 eV for NCSe-, AsCSe- and AsCS-, respectively, while the corresponding values in ECX-·CH3CN series are 3.835 / 0.505, 3.145 / 0.475, and 3.135 / 0.480 eV. Ab initio electronic structure calculations indicate the excess charges located at the terminal N and Se atoms in NCSe- and migrated to the central C atom in AsCSe- and AsCS-. For NCSe-, the solvation is driven by the interactions with the two negatively charged terminal ends, while for AsCSe- and AsCS-, the solvation revolves around the interactions with the central C atom, where all the excess negative charge is concentrated. Two nearly degenerate isomers for NCSe-·H2O are identified, one forming a single strong N…H-O hydrogen bond (HB) and the other featuring a bidentate HB with two hydroxyl H atoms pointing to N and Se ends. In contrast, the negative central C atom in AsCSe-/AsCS- allows the formation of a bifurcated HB with H2O. Similar effects are observed for the acetonitrile case, in which the three H atoms of methyl group interact with the two negatively charged terminal ends in NCSe-, while prefer binding to the central negative carbon atom in AsCSe-/AsCS-. The different binding motifs derived in this work may suggest distinctly different solvation properties in NCSe- versus AsCSe-/AsCS-, with the former anion leading to asymmetric solvation at the N end of the solute, while the latter species creating more ‘isotropic’ solvation around the central C equatorial plane. This work was supported by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. The theoretical calculations were conducted on EMSL’s “Cascade” Supercomputer.

Yuan, Qinqin↗

FY20 ASC IC L2 Milestone 7180: Performance Portability of SIERRA Mechanics Applications to ATS-1 and ATS-2. Executive Summary

The overall goal of this work was to accelerate simulations supporting the nuclear deterrence (ND) mission through improved performance of key algorithms in the ASC IC Sierra multi-physics application suite. This work focused on porting and optimizing algorithms for the graphics processing units (GPU) on the second ASC advanced technology system (ATS-2), while maintaining or improving performance on commodity technology systems (CTS) and ATS-1. Furthermore, these algorithmic developments used the ASC developed Kokkos performance portability abstraction library to maintain high performance across platforms using identical code, and enable sustainable reduced-cost migration and performance optimization to emerging hardware.

97 MATHEMATICS AND COMPUTING↗

Distinguished honors for LANL ASC program associates: E.O. Lawrence Awards and Laboratory Fellow Appointments

LANL ASC program associates have been honored as recipients of highly competitive scientific achievement awards. Luis Chacon and Dana Dattelbaum received DOE E.O. Lawrence awards in 2021 and 2020, respectively. Tim Germann, Lin Yin, Ricardo Lebensohn and Hui Li were four of nine LANL Laboratory Fellows appointed for membership in 2022. Each of these awardees has been an influential technical leader in computational sciences impacting both the ASC program and international scientific communities.

97 MATHEMATICS AND COMPUTING↗

LANL ASC Vision for Computer Science R&D: "Business-as-usual will not be adequate" [Slides]

Key Messages: ASC has a strong legacy of mission contribution. Looking ahead, strategic drivers continuously push us to be faster, better, and smarter; Evolving mission drivers and technology markets mean that business-as-usual will not be adequate for the ASC Program; Call to action: How will our computer science R&D portfolio evolve to meet these challenges and opportunities?

97 MATHEMATICS AND COMPUTING↗

The ASC-V&V Program [Slides]

The fundamental goal of the ASC-V&V Program is to obtain a quantitative understanding of our customers’ needs and priorities, and use it to assess applicability of numerical models of physical phenomena to physics questions, sensitivity of physics questions to physical phenomena, fidelity of a numerical implementation to the theory, the bounds of validity of theories, fidelity and coverage of experimental data relative to regimes of interest for physics questions, in order to warn users of IC codes and PEM data when simulations may lead to unsupported conclusions, and provide estimates of uncertainties on figures of merit calculated by the simulations.

97 MATHEMATICS AND COMPUTING↗

Final Review of FY23 ASC ATDM L2 Milestone, MRT #8541, ATDM Multiphysics Scaling on EAS-3

As displayed in the FY23 ASC Implementation Plan (IP) and the Milestone Reporting Tool (MRT), the milestone description and completion criteria state: Demonstrate the capability to execute mission-relevant calculations with a multiphysics code from the Ristra project at scale on the pre-El Capitan Early Access System 3 (EAS-3). These calculations must use the GPU hardware available on EAS-3, the AMD MI-250s, to achieve any reasonable performance.

97 MATHEMATICS AND COMPUTING↗

Prediction of Circuit Response to an Electromagnetic Environment (ASC IC FY2020 Milestone 7179)

This report covers the work performed in support of the ASC Integrated Codes FY20 Milestone 7179. For the Milestone, Sandia's Xyce analog circuit simulator was enhanced to enable a loose coupling to Sandia's EIGER electromagnetic (EM) simulation tool. A device was added to Xyce that takes as its input network parameters (representing the impedance response) and short-circuit current induced in a wire or other element, as calculated by an EM simulator such as EIGER. Simulations were performed in EIGER and in Xyce (using Harmonic Balance analysis) for a variety of linear and nonlinear circuit problems, including various op amp circuits. Results of those simulations are presented and future work is also discussed.

42 ENGINEERING↗

Scalable Geometric Modeler for Overlap Detection and Resolution (ASC IC L2 Milestone 7181 FY2020 Final Review)

The final review for the FY20 Advanced Simulation and Computing (ASC) Integrated Codes (IC) L2 Milestone #7181 was conducted on August 31, 2020 at Sandia National Laboratories in Albuquerque, New Mexico. The review panel unanimously agreed that the milestone has been successfully completed. Roshan Quadros (1543) led the milestone team and various members from the team presented the results. The review panel was comprised of staff from Sandia National Laboratories Albuquerque and California that are involved with computational engineering modeling and analysis. The panel consisted of experts in the fields of solid modeling, discretization, meshing, simulation workflows, and computational analysis including personnel Brett Clark (1543, Chair); Jay Foulk (8363); Jackie Moore (1553); Ron Kensek (1341); Ed Hoffman (8753); Dan Ibanez (1443). The presentation documented the technical approach of the team and summarized the results with sufficient detail to demonstrate both the value and the completion of the milestone. A separate SAND report was also generated with more detail to supplement the presentation. The purpose of the milestone was to advance capabilities for automatically finding, displaying, and resolving geometric overlaps in CAD models.

97 MATHEMATICS AND COMPUTING↗

Constitutive Model Development for Aging Polymer Encapsulants (ASC P&EM FY2021 L2 Milestone 7836)

This SAND report fulfills the completion requirements for the ASC Physics and Engineering Modeling Level 2 Milestone 7836 during Fiscal Year 2021. The Sandia Simplified potential energy clock (SPEC) non-linear viscoelastic constitutive model was developed to predict a whole host of polymer glass physical behaviors in order to provide a tool to assess the effects of stress on these materials over their lifecycle. Polymer glasses are used extensively in applications such as electronics packaging, where encapsulants and adhesives can be critical to device performance. In this work, the focus is on assessing the performance of the model in predicting material evolution associated with long-term physical aging, an area that the model has not been fully vetted in. These predictions are key to utilizing models to help demonstrate electronics packaging component reliability over decades long service lives, a task that is very costly and time consuming to execute experimentally. The initiating hypothesis for the work was that a model calibration process can be defined that enables confidence in physical aging predictions under ND relevant environments and timescales without sacrificing other predictive capabilities. To test the hypothesis, an extensive suite of calibration and aging data was assembled from a combination of prior work and collaborating projects (Aging and Lifetimes as well as the DoD Joint Munitions Program) for two mission relevant epoxy encapsulants, 828DGEBA/DEA and 828DGEBA/T403. Multiple model calibration processes were developed and evaluated against the entire set of data for each material. A qualitative assessment of each calibration's ability to predict the wide range of aging responses was key to ranking the calibrations against each other. During this evaluation, predictions that were identified as non-physical, i.e., demonstrated something that was qualitatively different than known material behavior, were heavily weighted against the calibration performance. Thus, unphysical predictions for one aspect of aging response could generate a lower overall rating for a calibration process even if that process generated better quantitative predictions for another aspect of aging response. This insurance that all predictions are qualitatively correct is important to the overall aim of utilizing the model to predict residual stress evolution, which will depend on the interplay amongst the different material aging responses. The DSC-focused calibration procedure generated the best all-around aging predictions for both materials, demonstrating material models that can qualitatively predict the whole host of different physical aging responses that have been measured. This step forward in predictive capability comes from an unanticipated source, utilization of calorimetry measurements to specify model parameters. The DSC-focused calibration technique performed better than compression-focused techniques that more heavily weigh measurements more closely related to the structural responses to be predicted. Indeed, the DSC-focused calibration procedure was only possible due to recent incorporation of the enthalpy and heat capacity features into SPEC that was newly verified during this L2 milestone. Fundamentally similar aspects of the two material model calibrations as well as parametric studies to assess sensitives of the aging predictions are discussed within the report. A perspective on the next steps to the overall goal of residual stress evolution predictions under stockpile conditions closes the report.

36 MATERIALS SCIENCE↗

Memo regarding the Final Review of FY21 ASC L2 Milestone 7840: Neural Mini-Apps for Future Heterogeneous HPC Systems

The final review for the FY21 Advanced Simulation and Computing (ASC) Computational Systems and Software Environments (CSSE) L2 Milestone #7840 was conducted on August 25th, 2021 at Sandia National Laboratories in Albuquerque, New Mexico. The review committee/panel unanimously agreed that the milestone has been successfully completed, exceeding expectations on several of the key deliverables.

97 MATHEMATICS AND COMPUTING↗

ASC FY2023 Implementation Plan Revision 0

The DOE National Nuclear Security Administration (NNSA) Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, security, and reliability of the U.S. nuclear stockpile. The SSP incorporates nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. The suite of data analyzed comes from activities including previous nuclear tests, stockpile surveillance, experimental research, and development and engineering programs. This integrated national program requires the continued use of experimental facilities and the computational capabilities to support the SSP missions. These component parts, in addition to an appropriately scaled production capability, enable NNSA to support stockpile requirements. The ultimate goal of the SSP, and thus of the Advanced Simulation and Computing (ASC) Program, is to ensure that the U.S. maintains a safe, secure, and effective strategic deterrent.

97 MATHEMATICS AND COMPUTING↗

LANL ASC FY23 L2 Milestone Description and Completion Criteria [Slides]

In early 2021, the ASC Program decided that Ristra should provide a production code (Moya) for LANL’s mission in the Low Energy-Density Physics application space. At the same time, Ristra should design an environment for rapid development of new codes that can answer new questions on new hardware. We started FY22 by expanding upon our R&D efforts of high-order DG methods for hydrodynamics; Technical & staffing challenges caused us to abandon this for a traditional FV SGH approach, but leveraging modern techniques. Significant changes in FleCSI (v1.4→2.x) have us writing code anew, in a co-design effort with the FleCSI and FleCSI specialization projects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Surveying the LLNL WSC/CP DevOps Landscape - FY23 DevOps L2: Advanced Simulation and Computing (ASC) L2 Milestone 8542, "Spack Utilization in IC Code Projects”

This L2 milestone is a multifaceted review of DevOps practices across Weapon Simulation and Computing/Computational Physics (WSC/CP) Program, which includes Weapons, ICF, and Engineering simulation codes and supporting libraries. It complements the FY22 Spack/MARBL L2: Advanced Simulation and Computing (ASC) L2 Milestone 7904, “Workflow Portability Across Cloud Services”. The overall goal is to develop a path forward for improving DevOps practices in WSC/CP which will increase developer productivity, improve software quality, and speed up our ability to deliver capabilities to end users.

97 MATHEMATICS AND COMPUTING↗

ASC L2 Milestone Review CTS-2 Production Readiness [Slides]

Open and secure CTS-2 are ready for production capability to include accessibility for users and integration with existing storage and network environment. Hardware testing, early user testing is accomplished, and the systems are generally available for ASC production users.

97 MATHEMATICS AND COMPUTING↗