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The Right Time at the Right Places

In my undergraduate studies at the Massachusetts Institute of Technology (MIT), the short-lived chemical physics major allowed me to evade a number of courses required for chemistry majors. Thus, it was possible to take many physics courses and most of the advanced PhD-level courses in physical chemistry. I also took the introductory electrical engineering course in computer programming. The latter allowed me to write lots of computer code as a part of my (passing, but largely unsuccessful) senior thesis directed graciously by Professor Walter Thorson. As recommended by MIT Professor John C. Slater, I moved to Stanford University with Professor Frank Harris as my PhD supervisor. Frank was the perfect advisor for me, providing very close direction during the first year, and then allowing me to develop more and more independently. Within a few days of my twenty-fifth birthday, I became an assistant professor of chemistry at the University of California, Berkeley. Eighteen years later, I moved to the University of Georgia as director of a new research institute.

autobiography↗

Towards exascale for wind energy simulations

We examine large-eddy-simulation modeling approaches and computational performance of two open-source computational fluid dynamics codes for the simulation of atmospheric boundary layer flows that are of direct relevance to wind energy production. The first code, NekRS, is a high-order, unstructured-grid, spectral element code. The second code, AMR-Wind, is a second-order, block-structured, finite-volume code with adaptive mesh refinement capabilities. The objective of this study is to co-develop these codes in order to improve model fidelity and performance for each. These features will be critical for running ABL-based applications such as wind farm analysis on advanced computing architectures. To this end, we investigate the performance of NekRS and AMR-Wind on the Oak Ridge Leadership Facility supercomputers Summit, using 4 to 800 nodes (24 to 4,800 NVIDIA V100 GPUs), and Crusher, the testbed for the Frontier exascale system, using 18 to 384 Graphics Compute Dies on AMD MI250X GPUs. We compare strong- and weak-scaling capabilities, linear solver performance, and time to solution. We also identify leading inhibitors to parallel scaling.

17 WIND ENERGY↗

Review of Tools for Modeling Core Radial Expansion in Liquid Metal-Cooled Fast Reactors

Core radial expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. It is crucial from a safety standpoint to design a reactor with the proper core restraint system to guide expansion of the fuel assemblies into a formation that produces negative reactivity feedback in accident conditions. However, the modeling of core radial expansion and its associated reactivity feedback is extremely challenging. Liquid metal-cooled fast reactor designers (both industry and commercial) have pointed to improved modeling of core radial expansion as a key modeling challenge for these types of reactors. The Department of Energy Nuclear Energy Advanced Modeling and Simulation (DOE-NEAMS) program has an important role to play in helping to develop a robust, predictive tool for this phenomenon. A literature review has been performed to identify current simulation capabilities applicable to the prediction of core radial expansion in liquid metal-cooled fast reactors and the resultant reactivity feedback effects. An overview as well as a detailed description of the multi-physics phenomena underlying core radial expansion is given in the first two chapters. The objective of this report is to identify existing software that has been or could be applied to the core radial expansion problem, and then to identify possible paths to develop a robust, coupled Multiphysics tool for advanced analysis, in which all three physics (radiation transport, structural mechanics, thermal fluids) are taken into account considering feedback effects from each physics to the other. Several computer codes and workflows have been developed in the United States and abroad to perform individual aspects of radial expansion calculations or to perform loosely coupled analysis. No code system currently exists which tightly and robustly couples the neutronics, thermal hydraulics, and thermal mechanical physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A potential code development path forward using MOOSE-based tools is suggested in order to leverage the natural tight coupling and robustness of MOOSE-based applications. Additionally, potential gaps for modeling and common assumptions are listed which require further investigation to ensure accuracy for prediction of deformations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Understanding HPC Benchmark Performance on Intel Broadwell and Cascade Lake Processors

Hardware platforms in high performance computing are constantly getting more complex to handle even when considering multicore CPUs alone. Numerous features and configuration options in the hardware and the software environment that are relevant for performance are not even known to most application users or developers. Microbenchmarks, i.e., simple codes that fathom a particular aspect of the hardware, can help to shed light on such issues, but only if they are well understood and if the results can be reconciled with known facts or performance models. The insight gained from microbenchmarks may then be applied to real applications for performance analysis or optimization. In this paper we investigate two modern Intel x86 server CPU architectures in depth: Broadwell EP and Cascade Lake SP. We highlight relevant hardware configuration settings that can have a decisive impact on code performance and show how to properly measure on-chip and off-chip data transfer bandwidths. The new victim L3 cache of Cascade Lake and its advanced replacement policy receive due attention. Finally we use DGEMM, sparse matrix-vector multiplication, and the HPCG benchmark to make a connection to relevant application scenarios.

97 MATHEMATICS AND COMPUTING↗

Massive all-atom analysis of 2D materials with quantum properties (Final report)

Improvements in microscopy have enabled the acquisition of data at a scale that is difficult to process manually, making automated machine learning approaches to analyzing experimental images essential. In this project, we developed and applied machine learning (ML) workflows for atomic resolution scanning transmission electron microscopy (STEM) images. This development included improving both methodology as well as generating user-friendly codes. We developed machine learning architectures which, after training, automatically identify the location and types of defects throughout a material. We used these data to produce class-averaged images of 2D atomic coordinates with up to 0.3 pm precision, uncovering the structure and oscillations of long-range strain fields around point defects in WSe 2-2x Te 2x . We also resolved a long-standing problem in this field in the training of ML models, a lack of labeled experimental data, by developing a cycle-GAN that transformed simulated-generated labeled data into labeled data indistinguishable from experiment and therefore suitable for training. This removed the remaining parts of the ML data processing workflow where human intervention was still critical and therefore a bottleneck to working at scale. Codes have been developed and released for this full machine learning workflow. ML approaches to partially automate STEM acquisition were also developed. Finally we applied ML and other advanced data processing methods to several materials science problems in two-dimensional materials, including studying the evolution of hyperuniformity with defect concentration in WSe2, understanding phase transformations in transition metal dichalcogenides during in-situ heating in the STEM, and exploring how 2D interfaces transform from twisted into aligned structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Reference Piping and Instrumentation Diagrams for Heat Transport Systems for Methanol Plants

This report aims to bridge the gap between advanced nuclear reactor vendors and methanol producers seeking decarbonization. It equips both parties with tools and preliminary information for integrating clean heat from advanced reactors into novel methanol production processes. The proposed investigation in this report involves a three-step approach: 1. Design of Current and Decarbonized Process Models for Methanol Production. This report initiates process modeling of two novel methanol production pathways, with their overall energy requirements comparative to classical methanol production (see Figure ES1). The two process models provide the foundation for analyzing integration of hermos-electric generation from advanced nuclear reactors. 2. Identification of Coupling Points to Integrate Advanced Reactors. This report investigates the integration with two advanced reactor technologies: light-water reactors (LWRs) and high-temperature gas reactors (HTGRs). The key coupling points between advanced nuclear reactors and the production facilities associated with the two decarbonized methanol process pathways are identified. 3. Preliminary Heat and Electricity Transfer Design from Reactors to Methanol Production Sites. The preliminary designs for piping and instrumentation to transfer heat from the boundary of advanced reactor technology location to the boundary of methanol production site are evaluated within the context of decarbonized pathways. The pipe analysis for heat transfer adheres to relevant codes and specifications from American Society of Mechanical Engineering. A simplified design for transmission of electricity to the industrial site has been provided.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Maintenance of NASTRAN (R) as a state-of-the-art computer program

The maintenance requirements for a large, general purpose, finite element computer program are presented. The program is maintained as state-of-the-art on three computer systems (IBM, CDC, and UNIVAC) with respect to both finite element and computer technology. There are four primary areas involved in the maintenance effort: (1) error correction; (2) incorporation of advances in technology; (3) documentation; and (4) new level generation. The complexity of the maintenance effort is compounded by the sizes of the program (400,000 lines of code) and the documentation (7000 pages divided into seven manuals).

Rogers, J. L., Jr.↗

Computational aerodynamics on large computers

Three examples of advances in computational aerodynamics; (1) three-dimensional inviscid transonic analysis, (2) design calculations for wings, and (3) the computation of viscous-induced aileron buzz, are reviewed. Attention is given to wing surface pressures, design optimization, computer memory, speed and advanced solution methods on parallel computer architecture. It is determined that many implicit approximate-factorization schemes, that have been developed for Navier-Stokes equations, can be coded to run efficiently on microprocessors.

Ballhaus, W. F.↗

Investigation of Weibull statistics in fracture analysis of cast aluminum

The fracture strengths of two large batches of A357-T6 cast aluminum coupon specimens were compared by using two-parameter Weibull analysis. The minimum number of these specimens necessary to find the fracture strength of the material was determined. The applicability of three-parameter Weibull analysis was also investigated. A design methodology based on the combination of elementary stress analysis and Weibull statistical analysis is advanced and applied to the design of a spherical pressure vessel shell. The results from this design methodology are compared with results from the applicable ASME pressure vessel code.

Holland, Frederic A., Jr.↗

Investigation of Weibull statistics in fracture analysis of cast aluminum

The fracture strengths of two large batches of A357-T6 cast aluminum coupon specimens were compared by using two-parameter Weibull analysis. The minimum number of these specimens necessary to find the fracture strength of the material was determined. The applicability of three-parameter Weibull analysis was also investigated. A design methodolgy based on the combination of elementary stress analysis and Weibull statistical analysis is advanced and applied to the design of a spherical pressure vessel shell. The results from this design methodology are compared with results from the applicable ASME pressure vessel code.

Holland, F. A., Jr.↗

Recent advances in Runge-Kutta schemes for solving 3-D Navier-Stokes equations

A thin-layer Navier-Stokes has been developed for solving high Reynolds number, turbulent flows past aircraft components under transonic flow conditions. The computer code has been validated through data comparisons for flow past isolated wings, wing-body configurations, prolate spheroids and wings mounted inside wind-tunnels. The basic code employs an explicit Runge-Kutta time-stepping scheme to obtain steady state solution to the unsteady governing equations. Significant gain in the efficiency of the code has been obtained by implementing a multigrid acceleration technique to achieve steady-state solutions. The improved efficiency of the code has made it feasible to conduct grid-refinement and turbulence model studies in a reasonable amount of computer time. The non-equilibrium turbulence model of Johnson and King has been extended to three-dimensional flows and excellent agreement with pressure data has been obtained for transonic separated flow over a transport type of wing.

Vatsa, Veer N.↗

Numerical simulation of rotorcraft

The objective of the research is to develop and validate accurate, user-oriented viscous CFD codes (with inviscid options) for three-dimensional, unsteady aerodynamic flows about arbitrary rotorcraft configurations. Unsteady, three-dimensional Euler and Navier-Stokes codes are developed, adapted, and extended to rotor-body combinations. Flow solvers are coupled with zonal grid topologies, including rotating and nonrotating blocks. Special grid clustering and wave-fitting techniques were developed to capture low-level radiating acoustic waves. Significant progress was made in computing the propagation of acoustic waves due to the interaction of a concentrated vortex and a helicopter airfoil. The need for higher-order schemes was firmly established in relatively inexpensive two-dimensional calculations. In three dimensions, the number of grid points required to capture the low-level acoustic waves becomes very large, so that large supercomputer memory becomes essential. Good agreement was obtained between the numerical results obtained with a thin-layer Navier-Stokes code and experimental data from a model rotor. In addition, several nonrotating configurations that are sometimes proposed to simulate rotor blade tips in conventional wind tunnels were examined, and the complex flow around the radical tip shape of the world's fastest helicopter is under investigation. These studies demonstrate the flexibility and power of CFD to gain physical insight, study novel ideas, and examine various possibilities that might be difficult or impossible to set up in physical experiments. As a prelude to studies of rotor-body aerodynamic interactions, a preliminary grid topology and moving-interface strategy were developed. A new Euler/Navier-Stokes code using these techniques computes the vortical wake directly, rather than modeling it, as in most previous rotorcraft studies. Several hover cases were run for conventional and advanced-geometry blades. Numerical schemes using multi-zones and/or adaptive grids appear to be necessary to simulate the complex vortical flows in rotor wakes.

Mccroskey, William J.↗

CFD validation needs for advanced concepts at Northrop Corporation

Information is given in viewgraph form on the Computational Fluid Dynamics (CFD) Workshop held July 14 - 16, 1987. Topics covered include the philosophy of CFD validation, current validation efforts, the wing-body-tail Euler code, F-20 Euler simulated oil flow, and Euler Navier-Stokes code validation for 2D and 3D nozzle afterbody applications.

George, Michael W.↗

Overview of aerothermodynamic loads definition study

The objective of the Aerothermodynamic Loads Definition Study is to develop methods of accurately predicting the operating environment in advanced Earth-to-Orbit (ETO) propulsion systems, such as the Space Shuttle Main Engine (SSME) powerhead. Development of time averaged and time dependent three dimensional viscous computer codes as well as experimental verification and engine diagnostic testing are considered to be essential in achieving that objective. Time-averaged, nonsteady, and transient operating loads must all be well defined in order to accurately predict powerhead life. Described here is work in unsteady heat flow analysis, improved modeling of preburner flow, turbulence modeling for turbomachinery, computation of three dimensional flow with heat transfer, and unsteady viscous multi-blade row turbine analysis.

Gaugler, Raymond E.↗

Portable parallel stochastic optimization for the design of aeropropulsion components

This report presents the results of Phase 1 research to develop a methodology for performing large-scale Multi-disciplinary Stochastic Optimization (MSO) for the design of aerospace systems ranging from aeropropulsion components to complete aircraft configurations. The current research recognizes that such design optimization problems are computationally expensive, and require the use of either massively parallel or multiple-processor computers. The methodology also recognizes that many operational and performance parameters are uncertain, and that uncertainty must be considered explicitly to achieve optimum performance and cost. The objective of this Phase 1 research was to initialize the development of an MSO methodology that is portable to a wide variety of hardware platforms, while achieving efficient, large-scale parallelism when multiple processors are available. The first effort in the project was a literature review of available computer hardware, as well as review of portable, parallel programming environments. The first effort was to implement the MSO methodology for a problem using the portable parallel programming language, Parallel Virtual Machine (PVM). The third and final effort was to demonstrate the example on a variety of computers, including a distributed-memory multiprocessor, a distributed-memory network of workstations, and a single-processor workstation. Results indicate the MSO methodology can be well-applied towards large-scale aerospace design problems. Nearly perfect linear speedup was demonstrated for computation of optimization sensitivity coefficients on both a 128-node distributed-memory multiprocessor (the Intel iPSC/860) and a network of workstations (speedups of almost 19 times achieved for 20 workstations). Very high parallel efficiencies (75 percent for 31 processors and 60 percent for 50 processors) were also achieved for computation of aerodynamic influence coefficients on the Intel. Finally, the multi-level parallelization strategy that will be needed for large-scale MSO problems was demonstrated to be highly efficient. The same parallel code instructions were used on both platforms, demonstrating portability. There are many applications for which MSO can be applied, including NASA's High-Speed-Civil Transport, and advanced propulsion systems. The use of MSO will reduce design and development time and testing costs dramatically.

Sues, Robert H.↗

Radiation from advanced solid rocket motor plumes

The overall objective of this study was to develop an understanding of solid rocket motor (SRM) plumes in sufficient detail to accurately explain the majority of plume radiation test data. Improved flowfield and radiation analysis codes were developed to accurately and efficiently account for all the factors which effect radiation heating from rocket plumes. These codes were verified by comparing predicted plume behavior with measured NASA/MSFC ASRM test data. Upon conducting a thorough review of the current state-of-the-art of SRM plume flowfield and radiation prediction methodology and the pertinent data base, the following analyses were developed for future design use. The NOZZRAD code was developed for preliminary base heating design and Al2O3 particle optical property data evaluation using a generalized two-flux solution to the radiative transfer equation. The IDARAD code was developed for rapid evaluation of plume radiation effects using the spherical harmonics method of differential approximation to the radiative transfer equation. The FDNS CFD code with fully coupled Euler-Lagrange particle tracking was validated by comparison to predictions made with the industry standard RAMP code for SRM nozzle flowfield analysis. The FDNS code provides the ability to analyze not only rocket nozzle flow, but also axisymmetric and three-dimensional plume flowfields with state-of-the-art CFD methodology. Procedures for conducting meaningful thermo-vision camera studies were developed.

Farmer, Richard C.↗

Updated Panel-Method Computer Program

Panel code PMARC_12 (Panel Method Ames Research Center, version 12) computes potential-flow fields around complex three-dimensional bodies such as complete aircraft models. Contains several advanced features, including internal mathematical modeling of flow, time-stepping wake model for simulating either steady or unsteady motions, capability for Trefftz computation of drag induced by plane, and capability for computation of off-body and on-body streamlines, and capability of computation of boundary-layer parameters by use of two-dimensional integral boundary-layer method along surface streamlines. Investigators interested in visual representations of phenomena, may want to consider obtaining program GVS (ARC-13361), General visualization System. GVS is Silicon Graphics IRIS program created to support scientific-visualization needs of PMARC_12. GVS available separately from COSMIC. PMARC_12 written in standard FORTRAN 77, with exception of NAMELIST extension used for input.

Ashby, Dale L.↗

Equivalent plate modeling for conceptual design of aircraft wing structures

This paper describes an analysis method that generates conceptual-level design data for aircraft wing structures. A key requirement is that this data must be produced in a timely manner so that is can be used effectively by multidisciplinary synthesis codes for performing systems studies. Such a capability is being developed by enhancing an equivalent plate structural analysis computer code to provide a more comprehensive, robust and user-friendly analysis tool. The paper focuses on recent enhancements to the Equivalent Laminated Plate Solution (ELAPS) analysis code that significantly expands the modeling capability and improves the accuracy of results. Modeling additions include use of out-of-plane plate segments for representing winglets and advanced wing concepts such as C-wings along with a new capability for modeling the internal rib and spar structure. The accuracy of calculated results is improved by including transverse shear effects in the formulation and by using multiple sets of assumed displacement functions in the analysis. Typical results are presented to demonstrate these new features. Example configurations include a C-wing transport aircraft, a representative fighter wing and a blended-wing-body transport. These applications are intended to demonstrate and quantify the benefits of using equivalent plate modeling of wing structures during conceptual design.

Giles, Gary L.↗