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DOE OSTI2013

An Industry/Academe Consortium for Achieving 20% wind by 2030 through Cutting-Edge Research and Workforce Training

In January 2010, the University of Minnesota, along with academic and industry project partners, began work on a four year project to establish new facilities and research in strategic areas of wind energy necessary to move the nation towards a goal of 20% wind energy by 2030. The project was funded by the U.S. Department of Energy with funds made available through the American Recovery and Reinvestment Act of 2009. $7.9M of funds were provided by DOE and $3.1M was provided through matching funds. The project was organized into three Project Areas. Project Area 1 focused on design and development of a utility scale wind energy research facility to support research and innovation. The project commissioned the Eolos Wind Research Field Station in November of 2011. The site, located 20 miles from St. Paul, MN operates a 2.5MW Clipper Liberty C-96 wind turbine, a 130-ft tall sensored meteorological tower and a robust sensor and data acquisition network. The site is operational and will continue to serve as a site for innovation in wind energy for the next 15 years. Project Areas 2 involved research on six distinct research projects critical to the 20% Wind Energy by 2030 goals. The research collaborations involved faculty from two universities, over nine industry partners and two national laboratories. Research outcomes include new knowledge, patents, journal articles, technology advancements, new computational models and establishment of new collaborative relationships between university and industry. Project Area 3 focused on developing educational opportunities in wind energy for engineering and science students. The primary outcome is establishment of a new graduate level course at the University of Minnesota called Wind Engineering Essentials. The seminar style course provides a comprehensive analysis of wind energy technology, economics, and operation. The course is highly successful and will continue to be offered at the University. The vision of U.S. DOE to establish unique, open-access research facilities and creation of university-industry research collaborations in wind energy were achieved through this project. The University of Minnesota, through the establishment of the Eolos Wind Energy Consortium and the Eolos Wind Research Field Station continue to develop new research collaborations with industry partners.

17 WIND ENERGY↗

DOE OSTI2015

RELAP-7 Development Updates

RELAP-7 is a nuclear systems safety analysis code being developed at the Idaho National Laboratory, and is the next generation tool in the RELAP reactor safety/systems analysis application series. RELAP-7 development began in 2011 to support the Risk Informed Safety Margins Characterization (RISMC) Pathway of the Light Water Reactor Sustainability (LWRS) program. The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical methods, and physical models in order to provide capabilities needed for the RISMC methodology and to support nuclear power safety analysis. The code is being developed based on Idaho National Laboratory’s modern scientific software development framework – MOOSE (the Multi-Physics Object-Oriented Simulation Environment). The initial development goal of the RELAP-7 approach focused primarily on the development of an implicit algorithm capable of strong (nonlinear) coupling of the dependent hydrodynamic variables contained in the 1-D/2-D flow models with the various 0-D system reactor components that compose various boiling water reactor (BWR) and pressurized water reactor nuclear power plants (NPPs). During Fiscal Year (FY) 2015, the RELAP-7 code has been further improved with expanded capability to support boiling water reactor (BWR) and pressurized water reactor NPPs analysis. The accumulator model has been developed. The code has also been coupled with other MOOSE-based applications such as neutronics code RattleSnake and fuel performance code BISON to perform multiphysics analysis. A major design requirement for the implicit algorithm in RELAP-7 is that it is capable of second-order discretization accuracy in both space and time, which eliminates the traditional first-order approximation errors. The second-order temporal is achieved by a second-order backward temporal difference, and the one-dimensional second-order accurate spatial discretization is achieved with the Galerkin approximation of Lagrange finite elements. During FY-2015, we have done numerical verification work to verify that the RELAP-7 code indeed achieves 2nd-order accuracy in both time and space for single phase models at the system level.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

RELAP-7 Pressurizer Component Development Updates

RELAP-7 is a nuclear systems safety analysis code being developed at the Idaho National Laboratory (INL). RELAP-7 development began in 2011 to support the Risk Informed Safety Margins Characterization (RISMC) Pathway of the Light Water Reactor Sustainability (LWRS) program. The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical methods, and physical models in order to provide capabilities needed for the RISMC methodology and to support nuclear power safety analysis. The code is being developed based on Idaho National Laboratory’s modern scientific software development framework – MOOSE (the Multi-Physics Object-Oriented Simulation Environment). The initial development goal of the RELAP-7 approach focused primarily on the development of an implicit algorithm capable of strong (nonlinear) coupling of the dependent hydrodynamic variables contained in the 1-D/2-D flow models with the various 0-D system reactor components that compose various boiling water reactor (BWR) and pressurized water reactor nuclear power plants (NPPs). As part of the efforts to expand the capability for PWR simulation, an equilibrium single-region pressurizer model has been implemented in RELAP-7. The pressurizer component can simulate pressure and water level change through insurge, spray, and heating processes. Two simple tests – one for insurge process and another for outsurge process – have been reported to demonstrate and verify the functions of the pressurizer model. The typical single-phase PWR system model presented in the first RELAP-7 milestone report has been updated, as part of system level test for the new pressurizer model. The updated PWR system model with the pressurizer component can be used for more realistic transient simulations. The addition of the equilibrium single-region pressurizer model represents the first step of developing a suite of pressurizer models with different levels of fidelities. Non-equilibrium two-region two-zone model and non-equilibrium five-region three zone model will be implemented in the near future. Cross comparison and validation will be pursued when higher fidelity pressurizer models are completed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

Automated metadata--final project report

This report summarizes the work of the Automated Metadata, Provenance Cataloging, and Navigable Interfaces: Ensuring the Usefulness of Extreme-Scale Data Project (MPO Project) funded by the United States Department of Energy (DOE), Offices of Advanced Scientific Computing Research and Fusion Energy Sciences. Initially funded for three years starting in 2012, it was extended for 6 months with additional funding. The project was a collaboration between scientists at General Atomics, Lawrence Berkley National Laboratory (LBNL), and Massachusetts Institute of Technology (MIT). The group leveraged existing computer science technology where possible, and extended or created new capabilities where required. The MPO project was able to successfully create a suite of software tools that can be used by a scientific community to automatically document their scientific workflows. These tools were integrated into workflows for fusion energy and climate research illustrating the general applicability of the project’s toolkit. Feedback was very positive on the project’s toolkit and the value of such automatic workflow documentation to the scientific endeavor.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2014

Topology for Statistical Modeling of Petascale Data

This document presents current technical progress and dissemination of results for the Mathematics for Analysis of Petascale Data (MAPD) project titled "Topology for Statistical Modeling of Petascale Data", funded by the Office of Science Advanced Scientific Computing Research (ASCR) Applied Math program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

A framework for WRF to WRF-IBM grid nesting to enable multiscale simulations

With advances in computational power, mesoscale models, such as the Weather Research and Forecasting (WRF) model, are often pushed to higher resolutions. As the model’s horizontal resolution is refined, the maximum resolved terrain slope will increase. Because WRF uses a terrain-following coordinate, this increase in resolved terrain slopes introduces additional grid skewness. At high resolutions and over complex terrain, this grid skewness can introduce large numerical errors that require methods, such as the immersed boundary method, to keep the model accurate and stable. Our implementation of the immersed boundary method in the WRF model, WRF-IBM, has proven effective at microscale simulations over complex terrain. WRF-IBM uses a non-conforming grid that extends beneath the model’s terrain. Boundary conditions at the immersed boundary, the terrain, are enforced by introducing a body force term to the governing equations at points directly beneath the immersed boundary. Nesting between a WRF parent grid and a WRF-IBM child grid requires a new framework for initialization and forcing of the child WRF-IBM grid. This framework will enable concurrent multi-scale simulations within the WRF model, improving the accuracy of high-resolution simulations and enabling simulations across a wide range of scales.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Digital Image Correlation of Concrete Slab at University of Tennessee, Knoxville

Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Some degradation mechanisms of concrete manifest themselves via swelling or by other shape deformation of the concrete. Specifically, degradation of concrete structure damaged by ASR is viewed as one of the dominant factors impacting the structural integrity of aging nuclear power plants. Structural health monitoring of concrete structures aims to understand the current health condition of a structure based on heterogeneous measurements to produce high-confidence actionable information regarding structural integrity that supports operational and maintenance decisions. Number of nondestructive examination techniques (i.e., thermography, digital image correlation, mechanical deformation measurements, nonlinear impact resonance (DIC) acoustic spectroscopy, and vibro-acoustic modulation) is used to detect the damage caused by ASR. DIC techniques have been increasing in popularity, especially in micro- and nano-scale mechanical testing applications due to its relative ease of implementation and use. Advances in computer technology and digital cameras help this method moving forward. To ensure the best outcome of the DIC system, important factors in the experiment are identified. They include standoff distance, speckle size, speckle pattern, and durable paint. These optimal experimental options are selected basing on a thorough investigation. The resulting DIC deformation map indicates that this technique can be used to generate data related to degradation assessment of concrete structure damaged by the impact of ASR.

36 MATERIALS SCIENCE↗

DOE OSTI2017

RELAP-7 Closure Correlations

The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). The code is based on the INL’s modern scientific software development framework, MOOSE (Multi-Physics Object Oriented Simulation Environment). The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical integration methods, and physical models. The end result will be a reactor systems analysis capability that retains and improves upon RELAP5’s and TRACE’s capabilities and extends their analysis capabilities for all reactor system simulation scenarios. The RELAP-7 code utilizes the well-posed 7-equation two-phase flow model for compressible two-phase flow. Closure models used in the TRACE code has been reviewed and selected to reflect the progress made during the past decades and provide a basis for the colure correlations implemented in the RELAP-7 code. This document provides a summary on the closure correlations that are currently implemented in the RELAP-7 code. The closure correlations include sub-grid models that describe interactions between the fluids and the flow channel, and interactions between the two phases.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

XPRESS: eXascale PRogramming Environment and System Software

The XPRESS Project is one of four major projects of the DOE Office of Science Advanced Scientific Computing Research X-stack Program initiated in September, 2012. The purpose of XPRESS is to devise an innovative system software stack to enable practical and useful exascale computing around the end of the decade with near-term contributions to efficient and scalable operation of trans-Petaflops performance systems in the next two to three years; both for DOE mission-critical applications. To this end, XPRESS directly addresses critical challenges in computing of efficiency, scalability, and programmability through introspective methods of dynamic adaptive resource management and task scheduling.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Optimization of Diode Laser System to Treat Benign Prostate Hyperplasia Final Report CRADA No. TSB-1154-95

Benign prostate hyperplasia (BPH) is a pervasive condition of enlargement of the male prostate gland which leads to several urinary difficulties ranging from hesitancy to incontinence to kidney dysfunction in severe cases. Currently the most common therapy is transurethral resection of the prostate (TURP) utilizing an electrosurgical device. Although TURP is largely successful, new BPH therapy methods are desired to reduce the cost and recovery time, improve the success rate, and reduce side effects. Recently, lasers have been introduced for this purpose. Indigo Medical Inc. is currently engaged in the development, testing, and preparation for sales of a new diode laser based BPH therapy system. The development is based on laboratory experiments, animal studies, and a limited FDA-approved clinical trial in the US and in other countries. The addition of sophisticated numerical modeling, of the sort that has been highly developed at Lawrence Livermore National Laboratory, can greatly aid in the design of the system and treatment protocol. The benefits to DOE include the maintenance and advancement of numerical modeling expertise in radiation-matter interactions of the sort essential for the stockpile stewardship, inertial confinement fusion, and advanced manufacturing, and the push on advanced scientific computational methods, ultimately in areas such as 3-D transport.

42 ENGINEERING↗

DOE OSTI2018

Deploy production sliding mesh capability with linear solver benchmarking.

Wind applications require the ability to simulate rotating blades. To support this use-case, a novel design-order sliding mesh algorithm has been developed and deployed. The hybrid method combines the control volume finite element methodology (CVFEM) with concepts found within a discontinuous Galerkin (DG) finite element method (FEM) to manage a sliding mesh. The method has been demonstrated to be design-order for the tested polynomial basis (P=1 and P=2) and has been deployed to provide production simulation capability for a Vestas V27 (225 kW) wind turbine. Other stationary and canonical rotating ow simulations are also presented. As the majority of wind-energy applications are driving extensive usage of hybrid meshes, a foundational study that outlines near-wall numerical behavior for a variety of element topologies is presented. Results indicate that the proposed nonlinear stabilization operator (NSO) is an effective stabilization methodology to control Gibbs phenomena at large cell Peclet numbers. The study also provides practical mesh resolution guidelines for future analysis efforts. Application-driven performance and algorithmic improvements have been carried out to increase robustness of the scheme on hybrid production wind energy meshes. Specifically, the Kokkos-based Nalu Kernel construct outlined in the FY17/Q4 ExaWind milestone has been transitioned to the hybrid mesh regime. This code base is exercised within a full V27 production run. Simulation timings for parallel search and custom ghosting are presented. As the low-Mach application space requires implicit matrix solves, the cost of matrix reinitialization has been evaluated on a variety of production meshes. Results indicate that at low element counts, i.e., fewer than 100 million elements, matrix graph initialization and preconditioner setup times are small. However, as mesh sizes increase, e.g., 500 million elements, simulation time associated with \setup-up" costs can increase to nearly 50% of overall simulation time when using the full Tpetra solver stack and nearly 35% when using a mixed Tpetra- Hypre-based solver stack. The report also highlights the project achievement of surpassing the 1 billion element mesh scale for a production V27 hybrid mesh. A detailed timing breakdown is presented that again suggests work to be done in the setup events associated with the linear system. In order to mitigate these initialization costs, several application paths have been explored, all of which are designed to reduce the frequency of matrix reinitialization. Methods such as removing Jacobian entries on the dynamic matrix columns (in concert with increased inner equation iterations), and lagging of Jacobian entries have reduced setup times at the cost of numerical stability. Artificially increasing, or bloating, the matrix stencil to ensure that full Jacobians are included is developed with results suggesting that this methodology is useful in decreasing reinitialization events without loss of matrix contributions. With the above foundational advances in computational capability, the project is well positioned to begin scientific inquiry on a variety of wind-farm physics such as turbine/turbine wake interactions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Embedded 100 Gbps Photonic Components

This innovation to fiber optic component technology increases the performance, reduces the size and reduces the power consumption of optical communications within dense network systems, such as advanced distributed computing systems and data centers. VCSEL technology is enabling short-reach (< 100 m) and >100 Gbps optical interconnections over multi-mode fiber in commercial applications.

42 ENGINEERING↗

DOE OSTI2018

Fast Approximate Union Volume in High Dimensions with Line Samples

The classical problem of calculating the volume of the union of d-dimensional balls is known as "Union Volume." We present line-sampling approximation algorithms for Union Volume. Our methods may be extended to other Boolean operations, such as setminus; or to other shapes, such as hyper-rectangles. The deterministic, exact approaches for Union Volume do not scale well to high dimensions. However, we adapt several of these exact approaches to approximation algorithms based on sampling. We perform local sampling within each ball using lines. We have several variations, depending on how the overlapping volume is partitioned, and depending on whether radial, axis-aligned, or other line patterns are used. Our variations fall within the family of Monte Carlo sampling, and hence have about the same theoretical convergence rate, 1 /$\sqrt{M}$, where M is the number of samples. In our limited experiments, line-sampling proved more accurate per unit work than point samples, because a line sample provides more information, and the analytic equation for a sphere makes the calculation almost as fast. We performed a limited empirical study of the efficiency of these variations. We suggest a more extensive study for future work. We speculate that different ball arrangements, differentiated by the distribution of overlaps in terms of volume and degree, will benefit the most from patterns of line samples that preferentially capture those overlaps. Acknowledgement We thank Karl Bringman for explaining his BF-ApproxUnion (ApproxUnion) algorithm [3] to us. We thank Josiah Manson for pointing out that spoke darts oversample the center and we might get a better answer by uniform sampling. We thank Vijay Natarajan for suggesting random chord sampling. The authors are grateful to Brian Adams, Keith Dalbey, and Vicente Romero for useful technical discussions. This work was sponsored by the Laboratory Directed Research and Development (LDRD) Program at Sandia National Laboratories. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research (ASCR), Applied Mathematics Program. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

RELAP-7 User's Guide

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Predicting Ice Sheet and Climate Evolution on Extreme Scales (PISCEES) Final Report

Predicting Ice Sheet and Climate Evolution at Extreme Scales (PISCEES) PISCEES is a SciDAC Earth System Modeling project with the following goals: To develop and apply robust, accurate, and scalable dynamical cores for ice sheet modeling on structured and unstructured meshes with adaptive refinements To evaluate ice sheet models using new tools and data sets for verification and validation (V&V) and uncertainty quantification (UQ) To integrate these models and tools into DOE's Accelerated Climate Model for Energy (ACME) using improved estimates of ice sheet initial conditions, we will simulate decade-to-century-scale evolution of the Greenland and Antarctic ice sheets, running PISCEES ice sheet models both in standalone mode and coupled to ACME. We aim to provide useful, credible predictions, including uncertainty ranges, of future ice-sheet mass loss and resulting changes in climate and sea level. PISCEES is jointly funded by the Office of Biological and Environmental Research (BER) and the Office of Advanced Scientific Computing Research (ASCR) of the DOE Office of Science. Participating institutions: Los Alamos National Laboratory (LANL) Lawrence Berkeley National Laboratory (LBNL) Oak Ridge National Laboratory (ORNL) Sandia National Laboratories (SNL) Florida State University (FSU) Massachusetts Institute of Technology (MIT) University of South Carolina (USC) University of Texas at Austin (UT) National Center for Atmospheric Research (NCAR) (https://www.scidac.gov/PISCEES/).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Summary paragraphs for recently-awarded DOE-SC projects at Sandia in Quantum Information Science

Sandia National Laboratories was recently awarded 3 new projects in Quantum Information Science (QIS) by the Department of Energy's Advanced Scientific Computing Research (ASCR) program and 2 new projects in quantum technologies both DOE's Basic Energy Sciences. Two of the ASCR projects are for work in quantum testbeds, while the third is in the area of quantum algorithms. A fourth QIS project was awarded in FY17, also in the area of quantum algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Nanocatalysis: Size- and Shape-dependent Chemisorption and Catalytic Reactivity

This review article focuses on correlating the catalytic reactivity of NPs and their geometry. It illustrated that chemisorption and catalytic properties such as the onset reaction temperature, the activity, and selectivity of a nanocatalyst may be tuned through controlled synthesis of NPs with well-defined sizes and shapes. It has become clear that detailed information on the physical/chemical properties of supported NP systems must be available for the rational design of the next generation of nanosized catalysts. Such NP systems must be representative of active catalysts, and must be sufficiently well-defined ( e.g., with respect to size and shape) to serve as a basis for theoretical modeling. In addition, a synergistic combination of in situ and in operando characterization techniques working under realistic reaction conditions ( e.g. elevated temperatures and high pressure) must be available, since the working state of a NP catalyst might not be the state in which the catalyst was prepared, but a structural and/or chemical isomer that adapted to the particular reaction conditions. In order to address the complexity of real-world catalysts, a synergistic approach taking advantage of a variety of state-of-the-art experimental and theoretical methods must be undertaken. In this review, we have described some of the impressive developments that have been made in these areas. Many serious challenges still remain in the areas of catalyst characterization and design. One such challenge is to design highly active metal NP catalysts using abundant, inexpensive metals which can replace precious metal catalysts. Additionally, there is an increasingly pressing need for catalyst development for energy production applications, such as in fuel cells or for the synthesis of chemicals and fuels. Further work is needed to design more active and selective catalysts for these reactions that are viable at an industrial scale. In the coming years, nanocatalysis research must meet these challenges by building on the work described in this report. Further advancements in developing new synthetic methods will allow increased control over NP structure and stability, allowing for new insights into NP structure-reactivity correlations. In addition, the development of higher resolution in situ and in operando measurement techniques capable of probing catalytic reactions at NP surfaces over an extended range of temperatures and pressures and harsh environmental conditions will give unprecedented insight into NP catalysts in their working state. Single-nanoparticle spectroscopic and catalytic characterization must also be further developed. Advancements in computational modeling of more realistic catalysts will also bring us closer to gaining a molecularlevel view of a reaction at a NP surface when used to complement experimental studies. Such progress will bring us closer to realizing the goal of synthesizing highly effective, tailor-made, tunable nanoparticle catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Simulation Center for Runaway Electron Avoidance and Mitigation. Final report

We stand in preparation for ITER with the revelation of a critical need for predictive modeling of runaway electron avoidance and mitigation. It is now widely accepted that a disruption during high current operation could generate multi-MeV runaway electrons which damage the device severely, and threaten the viability of experimental operations. The risk to the mission of ITER is so great, that this predictive capability must be developed via theory and simulation in advance of experimental operations with a thorough validation against present day experiments. The United States is responsible for the design and implementation of the disruption mitigation system on ITER, and in July 2016 the Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM) was launched by the Department of Energy (DOE), in a joint Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) collaboration, to address this need. It is now critical for the U.S. fusion program to continue support for this dedicated center that is establishing the qualitative and quantitative bases for safe operational scenarios and viable mitigation techniques.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗