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DOE OSTI2020

FY20 SAM Code Developments and Validations for Transient Safety Analysis of Advanced non-LWRs

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. It utilizes the object-oriented application framework MOOSE to leverage the modern software environment and advanced numerical methods. The capabilities of SAM are being extended to enable the transient modeling, analysis, and design of various advanced nuclear reactor systems. This report summarizes major progress in SAM code development, capability enhancements, demonstration, and validation to support transient safety analysis of advanced non-LWRs. Rapid developments continued in fiscal year 2020 (FY20) to support various needs of the advanced reactor community, especially the NRC and industry on the licensing safety analysis of advanced reactor designs. Significant code changes were made to provide various capability enhancements, bug fixes, and user friendliness improvements. Major code updates are summarized in Section 1, while four important enhancements are detailed in Sections 2-5, including a multi-dimension flow model; reactivity feedback and decay heat models; control and trip system modeling, and additional fluid and solid thermophysical property models. Code validation activities in FY20 include using test data from the Fast Flux Test Facility (FFTF), the High Temperature Test Facility (HTTF), and several separate effects test facilities for pebble-bed modeling.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

Status Report on NEAMS PROTEUS/ORIGEN Integration

The US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program has contributed significantly to the development of the PROTEUS neutron transport code at Argonne National Laboratory and to the Oak Ridge Isotope Generation and Depletion Code (ORIGEN) depletion/decay code at Oak Ridge National Laboratory. PROTEUS’s key capability is the efficient and scalable (up to hundreds of thousands of cores) neutron transport solver on general, unstructured, three-dimensional finite-element-type meshes. The scalability and mesh generality enable the transfer of neutron and power distributions to other codes in the NEAMS toolkit for advanced multiphysics analysis. Recently, ORIGEN has received considerable modernization to provide the high-performance depletion/decay capability within the NEAMS toolkit. This work presents a description of the initial integration of ORIGEN in PROTEUS, mainly performed during FY 2015, with minor updates in FY 2016.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Review of Codes and Standards for Energy Storage Systems

This article identifies several examples of industry efforts and successes in removing gaps in energy storage (ES) Codes & Standards (C&S) by updating or creating and publishing new standards. A particular challenge discussed in this article is that while modern battery technologies including lithium ion (Li-ion) increase technical and economic viability of grid energy storage, newer battery technologies also present new or unknown risks to managing the safety of energy storage systems (ESS). There has been progress in filling gaps in published ES C&S that recognize and address the expanding range of technologies and their unique characteristics. However, there remain significant need and opportunity for researchers to contribute to the underlying knowledge base that informs development of technical references and standards, and ultimately the application of published standards for the effective and safe design and use of modern ESS.

Energy Storage, Codes and Standards↗

DOE OSTI2025

Transition of SRT Source Term Software to Modern Version Control System to Enable More Efficient Verification, Validation, and User Engagement

The Simplified Radionuclide Transport (SRT) code assists in reactor design and licensing by providing a detailed analysis of radionuclide transport under specific transient scenarios. This analysis is essential for ensuring that reactors meet safety and regulatory standards before they are authorized to operate. Mechanistic source term analysis, which involves a realistic evaluation of radionuclide behavior from the source to the environment, is a key component of this process. It provides a comprehensive understanding of potential release scenarios, supporting the development of robust safety measures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Implementation of a Particle Accelerator Beam Dynamics Code on Multi-Node GPUs

Particle accelerators play an important role in a wide range of scientific discoveries and industrial applications. The self-consistent multi-particle simulation based on the particle-in-cell (PIC) method has been used to study charged particle beam dynamics inside those accelerators. However, the PIC simulation is time-consuming and needs to use modern parallel computers for high-resolution applications. In this paper, we implemented a parallel beam dynamics PIC code on multi-node hybrid architecture computers with multiple Graphics Processing Units (GPUs). We used two methods to parallelize the PIC code on multiple GPUs and observed that the replication method is a better choice for moderate problem size and current computer hardware while the domain decomposition method might be a better choice for large problem size and more advanced computer hardware that allows direct communications among multiple GPUs. Using the multi-node hybrid architectures at Oak Ridge Leadership Computing Facility (OLCF), the optimized GPU PIC code achieves a reasonable parallel performance and scales up to 64 GPUs with 16 million particles.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Superdense coding for quantum networking environments

Quantum networks provide a versatile infrastructure for communication, computing, and sensing with quantum information. Novel sources and detectors for transmitting and receiving quantum states are critical elements in the development and eventual deployment of robust quantum networks. Alongside performance, the compatibility of quantum network devices with modern networking infrastructure is an important requirement for deployment. We present results on the integration of quantum communication using superdense coding transmitted over optical fiber links into network environments. Our approach takes advantage of a novel complete Bell-state measurement setup that relies on hyper-entanglement in the temporal and polarization degrees of freedom for a two-photon state emitted from a quantum light source. Using linear optics and common single-photon detectors, we record a single-qubit channel capacity of 1.665±0.018. We then demonstrate a full experimental implementation of hybrid, quantum-classical communication protocol for image transfer applications. Our devices integrate with existing fiber optical network and software-defined transmitters and receivers as part of a modular design to provide an extensible quantum communication system that can adapt to future quantum technology goals.

Humble, Travis↗

NASA NTRS1992

Some recent applications of Navier-Stokes codes to rotorcraft

Many operational limitations of helicopters and other rotary-wing aircraft are due to nonlinear aerodynamic phenomena incuding unsteady, three-dimensional transonic and separated flow near the surfaces and highly vortical flow in the wakes of rotating blades. Modern computational fluid dynamics (CFD) technology offers new tools to study and simulate these complex flows. However, existing Euler and Navier-Stokes codes have to be modified significantly for rotorcraft applications, and the enormous computational requirements presently limit their use in routine design applications. Nevertheless, the Euler/Navier-Stokes technology is progressing in anticipation of future supercomputers that will enable meaningful calculations to be made for complete rotorcraft configurations.

Mccroskey, W. J.↗

DOE OSTI2023

Simulating Hydrodynamics in Cosmology with CRK-HACC

Abstract We introduce CRK-HACC, an extension of the Hardware/Hybrid Accelerated Cosmology Code (HACC), to resolve gas hydrodynamics in large-scale structure formation simulations of the universe. The new framework couples the HACC gravitational N -body solver with a modern smoothed-particle hydrodynamics (SPH) approach called conservative reproducing kernel SPH (CRKSPH). CRKSPH utilizes smoothing functions that exactly interpolate linear fields while manifestly preserving conservation laws (momentum, mass, and energy). The CRKSPH method has been incorporated to accurately model baryonic effects in cosmology simulations—an important addition targeting the generation of precise synthetic sky predictions for upcoming observational surveys. CRK-HACC inherits the codesign strategies of the HACC solver and is built to run on modern GPU-accelerated supercomputers. In this work, we summarize the primary solver components and present a number of standard validation tests to demonstrate code accuracy, including idealized hydrodynamic and cosmological setups, as well as self-similarity measurements.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

On the flow-stress model of Preston, Tonks, and Wallace - Observations, parameter constraints, and implementations (Rev. 1)

A detailed discussion about the PTW flow-stress model has been presented, including theoretical considerations, model calibrations to experimental data, and model implementations in LANL ASC hydro-codes. The main findings are: In order to reproduce the intended behavior of the PTW model at high strain rates, the following conditions on the model parameters need to be valid: y 1 ≥ s 0 and y 2 ≥ β ; When the conditions above are not satisfied, PTW and PTW_Mod1 have slightly different behavior in the phonon-drag regime, and should be treated as different models. PTW exhibits a discontinuity above the critical strain rate. PTW_Mod1 does not show such a discontinuity but implies a different strain-rate dependence at high strain rates. Examples of this behavior include older calibrations for stainless steel and depleted uranium; In the thermal-activation regime, some flexibility was introduced in the original PTW model to allow for different rate-dependent behaviors at intermediate strain rates. Example: copper. However, many material calibrations do not require this extra flexibility, and the complexity and ambiguity of the intended behavior can be partially blamed for the inconsistent model implementations across ASC codes; The limit for the material constant p going to zero is well defined and leads to a simplified flow-stress equation, discontinuity free; Modern calibrations of the PTW parameters are done using Impala. Constraints on the PTW parameters are enforced; Implementation of the PTW model in LANL ASC hydro-codes suffered of several shortcom ings. At the time of writing, FLAG and xRAGE contain consistent and correct implemen tations of the PTW and PTW_Mod1 models. Corresponding changes to Pagosa have been suggested.

36 MATERIALS SCIENCE↗

DOE OSTI2016

HAWC2 and BeamDyn: Comparison Between Beam Structural Models for Aero-Servo-Elastic Frameworks: Preprint

This work presents a comparison of two beam codes for aero-servo-elastic frameworks: a new structural model for the aeroelastic code HAWC2 and a new nonlinear beam model, BeamDyn, for the aeroelastic modularization framework FAST v8. The main goal is to establish the suitability of the two approaches to model the structural behaviour of modern wind turbine blades in operation. Through a series of benchmarking structural cases of increasing complexity, the capability of the two codes to simulate highly nonlinear effects is investigated and analyzed. Results show that even though the geometrically exact beam theory can better model effects such as very large deflections, rotations, and structural couplings, an approach based on a multi-body formulation assembled through linear elements is capable of computing accurate solutions for typical nonlinear beam theory benchmarking cases.

17 WIND ENERGY↗

DOE OSTI2016

HAWC2 and BeamDyn: Comparison Between Beam Structural Models for Aero-Servo-Elastic Frameworks

17 WIND ENERGY↗

DOE OSTI2022

High performance sparse multifrontal solvers on modern GPUs

Here, we have ported the numerical factorization and triangular solve phases of the sparse direct solver STRUMPACK to GPU. STRUMPACK implements sparse LU factorization using the multifrontal algorithm, which performs most of its operations in dense linear algebra operations on so-called frontal matrices of various sizes. Our GPU implementation off-loads these dense linear algebra operations, as well as the sparse scatter–gather operations between frontal matrices. For the larger frontal matrices, our GPU implementation relies on vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs and rocBLAS and rocSOLVER for AMD GPUs. For the smaller frontal matrices we developed custom CUDA and HIP kernels to reduce kernel launch overhead. Overall, high performance is achieved by identifying submatrix factorizations corresponding to sub-trees of the multifrontal assembly tree which fit entirely in GPU memory. The multi-GPU setting uses SLATE (Software for Linear Algebra Targeting Exascale) as a modern GPU-aware replacement for ScaLAPACK. On 4 nodes of SUMMIT the code runs ~10X faster when using all 24 V100 GPUs compared to when it only uses the 168 POWER9 cores. On 8 SUMMIT nodes, using 48 V100 GPUs, the sparse solver reaches over 50TFlop/s. Compared to SuperLU, on a single V100, for a set of 17 matrices our implementation is faster for all but one matrix, and is on average 5X (median 4X) faster

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

PSpecteR: A User-Friendly and Interactive Application for Visualizing Top-Down and Bottom-Up Proteomics Data in R

Visual examination of mass spectrometry data is necessary to assess data quality and to facilitate data exploration. Graphics provide the means to evaluate spectral properties, test alternative peptide/protein sequence matches, prepare annotated spectra for publication, and fine-tune parameters during wet lab procedures. Visual inspection of MS data is hindered by proprietary proteomics visualization software designed for particular workflows and academic software that lack visualization tools. We built PSpecteR, an open-source and interactive R Shiny web application to address these issues, with support for several steps of proteomics data processing, including: reading various mass spectrometry files, running open-source database search tools, labelling spectra with fragmentation patterns, testing post-translational modifications, plotting where identified fragments map to reference sequences, and visualizing algorithmic output and metadata. All figures, tables, and spectra are exportable within one easy-to-use graphical user interface. Our current software provides a flexible and modern R framework to support fast implementation of additional features. The open source code is readily available (https://github.com/EMSL-Computing/PSpecteR), and a PSpecteR Docker container (https://hub.docker.com/r/emslcomputing) is available for easy local installation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2016

The Thermonuclear Runaway and the Classical Nova Outburst

Nova explosions occur on the white dwarf component of a cataclysmic variable binary stellar system that is accreting matter lost by its companion. When sufficient material has been accreted by the white dwarf, a thermonuclear runaway occurs and ejects material in what is observed as a classical nova explosion. Here, we describe both the recent advances in our understanding of the progress of the outburst and outline some of the puzzles that are still outstanding. We report on the effects of improving both the nuclear reaction rate library and including a modern nuclear reaction network in our one-dimensional, fully implicit, hydrodynamic computer code. In addition, there has been progress in observational studies of supernovae Ia with implications about the progenitors, and we discuss that in this review.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Optimization of Advanced Steels for Cyclic Operation through an Integration of Material Testing, Modeling and Novel Component Test Validation

The efforts in this project were focused in three primary objectives, provided below: • To develop the needed microstructural processing and performance relationships and associated material models for specific constituents in fabricated weldments (such as the parent material, heat affected zone regions and weld metal), • Apply these metallurgical relationships through modeling of a welded pressure bearing power plant component subjected to cyclic operational conditions under both mechanical and thermal loading, and • Validate the model through novel structural feature and component tests. An attempt was made to optimize the heat treatment schedule to reduce or eliminate the presence of boron nitride (BN) in the matrix of the Grade 92 material. BN has been shown to be a primary nucleation source for creep damage. Proper evaluation of material behavior, and as assessed in this research, included the influence of geometric notches (such as those from poor fabrication or design) and metallurgical notches (such as weldments or poorly processed parent material). Better practice methodologies were implemented in the theoretical design of a high-temperature, critical component for cyclic operation. It was demonstrated that vessel testing can be reliably performed and provides a critical link between standard testing, structural assessment and validation. While the goal of an improved Grade 92 steel was not achieved in this project, there is considerable value in applying the documented testing and assessment methodologies to assess material and/or component behavior. This is especially true for materials and/or designs which are expected to be subjected to flexible operating modes. Design of a cycling state of the art thick wall steam header for long term operation with a state of the art ferritic steel was a task in this project. Implementation of that task showed how many factors including plant operating mode, creep strength, creep ductility, fatigue strength, and resistance to crack growth should be considered and evaluated to properly design high temperature components for long term service (200,000 operating hours or more) in a modern Fossil energy power plant. The current ASME non-nuclear boiler design code does not mandate this level of complex analysis nor does it provide all the metallurgical and mechanical properties data needed to perform this kind of design analysis.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2026

TChem-atm (v2.0.0): scalable performance-portable multiphase atmospheric chemistry

We present TChem-atm, a performance-portable approach that enables efficient simulation of chemically detailed and multiphase atmospheric chemistry on modern heterogeneous computing architectures. Unlike previous efforts that rely on architecture-specific code or focus exclusively on gas-phase chemistry, TChem-atm supports fully coupled gas–aerosol systems with execution across CPUs, NVIDIA GPUs, and AMD GPUs through the Kokkos programming model. It integrates the flexible multiphase capabilities of the Community Atmospheric Model Chemistry Package (CAMP) with the high-performance kinetic routines of TChem, and includes automatic Jacobian construction with support for a range of stiff ODE solvers. In a proof-of-concept integration with the particle-resolved model PartMC, TChem-atm reproduces the existing PartMC–CAMP implementation within solver tolerances and delivers substantial GPU speedups, especially for large particle populations. Performance benchmarks reveal substantial speedups on GPU platforms, particularly for large particle populations, with consistent results across hardware backends. TChem-atm enables performance-portable execution across CPUs and GPUs, though optimal efficiency may require modest architecture-specific tuning (e.g., team and vector sizes), with up to a twofold improvement on the NVIDIA H100. It directly supports sectional and particle-resolved host models, while modal aerosol schemes require minor adaptation to provide particle-scale quantities such as representative diameters. By enabling chemically detailed, multiphase simulations with performance portability and host-model flexibility, TChem-atm facilitates the incorporation of advanced chemistry into atmospheric models.

Díaz-Ibarra, Oscar Homero [Sandia National Laborat↗

DOE OSTI2022

HAMR - Heterogeneous Accelerator Memory Resource (HAMR) v1.0

HAMR is a library defining an accelerator technology agnostic memory model that bridges between accelerator technologies (CUDA, HIP, ROCm, OpenMP, Sycl, OpenCL, Kokos, etc) and traditional CPUs in heterogeneous computing environments. HAMR is light weight and implemented in modern C++. HAMR can be used to manage memory with in a single code or as a data model for coupling codes in a technologically agnostic way. HAMR provides a Python module for coupling C++ and Python codes which implements zero-copy data transfers to and from Python using the Numpy array interface and Numba CUDA array interface protocols.

Loring, Burlen↗

NASA NTRS1993

Hybrid techniques for complex aerospace electromagnetics problems

Important aerospace electromagnetics problems include the evaluation of antenna performance on aircraft and the prediction and control of the aircraft's electromagnetic signature. Due to the ever increasing complexity and expense of aircraft design, aerospace engineers have become increasingly dependent on computer solutions. Traditionally, computational electromagnetics (CEM) has relied primarily on four disparate techniques: the method of moments (MoM), the finite-difference time-domain (FDTD) technique, the finite element method (FEM), and high frequency asymptotic techniques (HFAT) such as ray tracing. Each of these techniques has distinct advantages and disadvantages, and no single technique is capable of accurately solving all problems of interest on computers that are available now or will be available in the foreseeable future. As a result, new approaches that overcome the deficiencies of traditional techniques are beginning to attract a great deal of interest in the CEM community. Among these new approaches are hybrid methods which combine two or more of these techniques into a coherent model. During the ASEE Summer Faculty Fellowship Program a hybrid FEM/MoM computer code was developed and applied to a geometry containing features found on many modern aircraft.

Aberle, Jim↗