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At least 1,045 records · Page 58

Sandia / IBM Discussion on Machine Learning for Materials Applications [Slides]

This report includes a compilation of several slide presentations: 1) Interatomic Potentials for Materials Science and Beyond–Advances in Machine Learned Spectral Neighborhood Analysis Potentials (Wood); 2) Agile Materials Science and Advanced Manufacturing through AI/ML (de Oca Zapiain); 3) Machine Learning for DFT Calculations (Rajamanickam); 4) Structure-preserving ML discovery of a quantum-to-continuum codesign stack (Trask); and 5) IBM Overview of Accelerated Discovery Technology (Pitera)

36 MATERIALS SCIENCE↗

Future Automotive Systems Technology Simulator (FASTSim) Validation Report - 2021

The National Renewable Energy Laboratory's Future Automotive Systems Technology Simulator (FASTSim) captures the most important factors influencing vehicle power demands and performs large-scale fuel efficiency calculations very quickly. These features make FASTSim well suited to evaluate a representative distribution of real-world fuel efficiency over a large quantity of in-use driving profiles, which have become increasingly available in recent years owing to incorporation of Global Positioning System data collection into various travel surveys and studies. In addition, by being open source, computationally lightweight, freely available, and free from expensive third-party software requirements, analyses conducted using FASTSim may be easily replicated and critiqued in an open forum. This is highly desirable for situations in which technical experts seek to reach consensus over questions about what vehicle development plans or public interest strategies could maximize fuel savings and minimize adverse environmental impacts with an evolving vehicle fleet. While FASTSim continues to be refined and improved on an ongoing basis, this report compiles available runs using versions of the tool from the past few years to provide illustrative comparisons of the model results against measured data.

33 ADVANCED PROPULSION SYSTEMS↗

Who is participating in residential energy efficiency programs? Exploring demographic and other household characteristics of participants in utility customer-funded energy efficiency programs

In addition to benefiting all customers by reducing the total electric system cost, utility customer-funded energy efficiency programs provide direct benefits to the participants. Understanding the current demographic and household characteristics of participants will help assess the extent of inequities in program participation and figure out what characteristics need to be targeted to achieve equitable outcomes. This report describes how 11 demographic and household characteristics including income, race and ethnicity, and education affect participation in residential utility customer-funded energy efficiency programs. It compiles previous work on this topic and adds new primary analysis of four datasets with different levels of detail from the Residential Energy Consumption Survey (RECS), two New England states, and a Midwestern state.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Conceptual Model Update of Mercury Sources and Flux at Y-12 and Upper East Fork Poplar Creek, Oak Ridge,Tennessee

The interactions between the key processes that control the fate and transport of mercury (Hg) in the sediments, groundwater, and stream water within the Y-12 National Security Complex (Y-12) in Oak Ridge, Tennessee are complex, and many aspects are not well understood. In contaminated environments such as Y-12, conceptual models are frequently developed to aid in visualizing and understanding the dynamic nature of the hydrologic, geochemical, and physical environment. These conceptual models integrate data in an internally consistent manner to understand processes that control the fate and transport of contaminants. Over the past few decades of environmental investigation at Y-12, a number of conceptual models have been developed to identify and define various technical processes at various scales. The main purpose of the activities described in this report is to update the 2011 conceptual model for Upper East Fork Poplar Creek using the most recent Hg concentration and flux data and informed scientific interpretation. Emphasis was placed on improving the previous model by implementing a more detailed spatial and temporal approach to visualize transport pathways in the watershed and trends in flux and concentration over time, and to compare baseflow and stormflow system dynamics. Detailed descriptions of historical and current Hg sources and transport pathways are also provided for the east and west ends of the facility. This conceptual model will allow the US Department of Energy to evaluate past and present remedial activities and provide a strong technical basis for prioritizing and optimizing remedial responses in a cost-effective and efficient manner. Twenty years ago, Hg flux from Outfall (OF) 200 at the headwaters of East Fork Poplar Creek represented approximately 20% of the overall flux leaving Y-12. By the time of the 2011 conceptual model report, that percentage had increased to 70%–80%. Flux estimates compiled for this report using data from 2009 to 2018 show that OF200 accounted for roughly 60% of the flux leaving Y-12. The relative role of the four storm drain conduits to OF200 appeared similar to 2011, with OF163 being the greatest contributor to downstream flux. An increase in Hg concentrations and flux occurred throughout and downstream of west end storm drains in 2011 in response to a storm drain cleanout. Leading up to the 2011 storm drain cleanout, annual baseflow flux was higher at OF200A6 than at Station 17. From 2011 to 2018, the trend reversed with concentrations and flux being higher at Station 17 than at OF200A6. A spike in concentrations occurred in July 2018, potentially due to a one-time influx of Hg that occurred during COLEX decontamination and decommissioning activities at Y-12. This report includes recommendations for improving our conceptual understanding of Hg sources, transport pathways, and flux at Y-12. Important recommendations include further evaluation of transport pathways, concurrent measurement of Hg concentration and flux under baseflow and stormflow conditions at multiple sites, and research to understand the connections among periphyton and methylmercury concentration, bioavailability, and bioaccumulation. Ongoing facility decontamination and decommissioning efforts, site characterization, remedial actions, and research are facilitating the collection of new Hg data at Y-12. The conceptual model update provided herein takes advantage of the extensive recent Hg sampling to provide an updated assessment of Hg mass balance and support a refined understanding of Hg behavior at or near Y-12. This assessment should assist in future environmental management decisions and in mitigating the impacts of Hg on the surrounding environment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Evaluation of Programming Language-Aware Diffs for Improving Developer Productivity

As the number of supported platforms for SNL software increases, so do the testing requirements. This increases the total time spent between when a developer submits code for testing, and when tests are completed. This in turn leads developers to hold off submitting code for testing, meaning that when code is ready for testing there's a lot more of it. This increases the likelihood of merge conflicts which the developer must resolve by hand -- because someone else touched the files near the lines the developer touched. Current text-based diff tools often have trouble resolving conflicts in these cases. Work in Europe and Japan has demonstrated that, using programming language aware diff tools (e.g., using the abstract syntax tree (AST) a compiler might generate) can reduce the manual labor necessary to resolve merge conflicts. These techniques can detect code blocks which have moved, as opposed than current text-based diff tools, which only detect insertions / deletions of text blocks. In this study, we evaluate one such tool, GumTree, and see how effective it is as a replacement for traditional text-based diff approaches.

97 MATHEMATICS AND COMPUTING↗

Resilience Assessment: Cape Cod National Seashore

The NPS partnered with the National Renewable Energy Laboratory (NREL) in 2019 to develop resilience plans at specific high-risk parks as well as a resilience planning guide to inform resilience planning decisions by NPS and other federal land management agencies. The purpose of this project is to further examine the vulnerability of coastal park infrastructure specific to energy, communications, transportation, and water systems, for future operational resilience across the NPS portfolio. Leveraging previously compiled vulnerability assessments and renewable energy analyses, NREL has completed resilience plans at specific high-risk pilot parks to serve as a foundation for more comprehensive assessments and resilience planning activities. This report is a summary of the efforts at Cape Cod National Seashore (CACO), which outlines the methodology used and the results of the analysis, with the intention of serving as a case study for other parks interested in replicating the process.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Middle Kittanning Coal Waste and Underclay as an Alternative Rare Earth Elements Feedstock

In order to secure domestic sources of rare earth elements (REE) from coal related materials, there must be validation of representative feedstocks. Actively producing coal mines that target the Middle Kittanning coal seam in the Appalachian Basin were compiled. These mines were cross-referenced with publicly available geochemical data such as the U.S. Geological Survey (USGS) Earth Mapping Resources Initiative geochemical data along with samples evaluated and characterized by the National Energy Technology Laboratory (NETL). This work evaluated the extent of elevated Middle Kittanning underclay concentrations of REE in comparison to other underclay formations. Therefore, further up-scaling of research associated with the separation and extraction of REE and other critical minerals can be beneficial to utilizing domestic REE supplies for various technology sectors, to include energy, biomedical, and defense. Numerous current active mines targeting the Middle Kittanning coal seam represent a geographically significant opportunity for shared feedstocks and collaborations to further understand the role of Middle Kittanning underclay as a critical mineral feedstock.

01 COAL, LIGNITE, AND PEAT↗

Operation Upshot-Knothole

A thundering boom and sheet of fire announced a dramatic, once in a lifetime event – the firing of a nuclear projectile from a 280 mm cannon. Travelling seven miles downrange, the projectile detonated 500 feet over the Nevada Test Site’s Frenchman Flat with a force of fifteen kilotons. Although the test was successful, the massive cannon, designed for tactical battlefield use, had a critical flaw. It was too large and cumbersome for mobile combat. The cannon test, codenamed Grable, was part of Operation Upshot-Knothole, the fourth test series conducted in Nevada. Beginning with the Annie test on March 17, 1953, and concluding with the Climax test on June 4th, the Operation consisted of three airdrops, seven tower detonations, and the one artillery shot. As with previous Nevada tests, the demarcation between the weapon development series, Upshot, and the DOD effects tests, Knothole, was blurred. All eleven tests generated data in support of weapon development as well as tactical battlefield applications. During Upshot-Knothole, the University of California Radiation Laboratory (UCRL), conducted its first ever tests, Ruth and Ray. Although neither test was successful, these failures, along with another a year later at Operation Castle, provided the new laboratory with design data leading to future successful tests. The Federal Civil Defense Administration (FCDA) participated in a test series with the general goal of preparing for societal recovery from a nuclear attack. Known as Operation Doorstep, the FCDA’s experiments evaluated the effects of a nuclear attack on food supplies, housing and urban structures, and even a copse of trees transplanted from nearby Mt. Charleston. A contingent of the press witnessed test Annie from an outcropping of rocks, subsequently named News Nob. The presence of the news media, along with the FCDA’s participation, marked a fundamental change in the Nevada test program - a change that that now included the general populace, whose survival was, of course, the rationale for testing. The Department of Defense continued and expanded its Desert Rock exercises of troop exercises, helicopter operations, and evaluation of blast damage to military aircraft, tanks, and guns. Annie, Nancy, Badger, Simon, Encore, and Grable involved larger numbers of personnel than the other five shots. Below is an edited and condensed account of Desert Rock activities compiled by the Defense Threat Reduction Agency.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

U.S. Industry Opportunities for Advanced Nuclear Technology Development (Phase III)

This is the third phase of a work scope which has been focused on providing a framework for and preserving key experimental programs and experiences which are critical to the licensing basis of currently operating nuclear reactors or which could be used in the safety basis for the next generation of reactors. The first phase of this effort, documented in Reference 1, focused on compiling a list of key experimental programs through an international survey of reactor safety professionals working in licensing, design, and academia. The second phase in this effort, documented in Reference 2, focused on creating a searchable database framework in which to organize the results from the international survey and to perform detailed research on several key programs to provide the framework for how to categorize the references which could be located. The purpose of the third phase is to perform a high-level research effort on each experiment/experience and to determine if sufficient data, reports, and results have already been captured to consider the program archived for future generators of nuclear professionals.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NSRC New Hire Orientation: Resources and What to Expect

Hello, New Hire! Right now, you are likely very excited to begin your position at the Laboratory. We are happy you are here! This document will walk you through different facets of your pre-security clearance interval at the Lab. This is a general guide not firm documentation. Its contents were compiled by National Security Research Center (NSRC) team members to make your transition easier. To begin, you will need a security clearance to do your job. A security clearance is essentially an extremely detailed background check. After you complete and turn in your security paperwork, the clearance process can take as little as three months or as long as one year. You may wonder, “If I can’t do my job until after I receive a clearance, what will I be doing?” There is plenty of unclassified work and professional development to be done. Waiting for a clearance can be trying, but we are here to help. This guide details what to expect during pre-clearance, resources to stay industrious, entry points to Lab networking and culture, and tips for success. Patience, flexibility, and productivity are key. Your workday responsibilities and priorities will vary depending on the self-study, assigned duties, and client-driven projects designated by your manager. This guide is here to help, and so are your NSRC colleagues.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Hanford Site Composite Analysis: LLBG-200-W B Vadose Zone Model

The objectives of the vadose modeling for the updated Hanford Site Composite Analysis (CA) are to simulate the flow and transport of water and radionuclide releases from the surface to the water table and to provide radionuclide transfer rates to the CA saturated zone model (CP-57037, Model Package Report: Plateau to River Groundwater Model, Version 8.3). Water additions include natural recharge and water discharged to the ground as a result of industrial processes associated with Hanford Site operations. Contaminant sources include radionuclides in water discharged to the ground during operations and radionuclides disposed “dry” in solid waste burial grounds or other means. The following 16 radionuclides were selected for this modeling effort: carbon-14 (C-14), chlorine-36 (Cl-36), tritium (H-3), iodine-129 (I-129), neptunium-237 (Np-237), rhenium-187 (Re-187), strontium-90 (Sr-90), technetium-99 (Tc-99), uranium-232 (U-232), uranium-233 (U-233), uranium-234 (U-234), uranium-235 (U-235), uranium-236 (U-236), uranium-238 (U-238), radium-226 (Ra-226), and thorium-230 (Th-230). The simulation time starts in 1943 and ends at 12070, which is 10,000 years after assumed Hanford Site closure in 2070. The parallel version of the Subsurface Transport Over Multiple Phases (STOMP 1 ) simulator, officially named the exascale Subsurface Transport Over Multiple Phases (eSTOMP), is used to simulate flow and transport for the vadose models. The documentation for the STOMP code is comprehensive. The theoretical and numerical approaches applied in the STOMP code are documented in a published theory guide (PNNL-12030, STOMP Subsurface Transport Over Multiple Phases Version 2.0 Theory Guide). The code has undergone a rigorous verification procedure against analytical solutions, laboratory-scale experiments, and field-scale demonstrations. The application guide (PNNL-11216, STOMP Subsurface Transport Over Multiple Phases Application Guide) provides instructive examples in the application of the code to classical groundwater problems. The user’s guide (PNNL-15782, STOMP: Subsurface Transport Over Multiple Phases Version 4.0: User’s Guide) describes the general use, input file formatting, compilation, and execution of the code. The primary output of the vadose zone modeling is radionuclide transfer rates to the groundwater for input into the saturated zone model. The rates will be summed over the 100 by 100 m saturated zone model grid cells that fall within the vadose zone model source domain.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

6.26 Low Cost Basalt Fiber for Automotive Applications

Vehicle lightweighting is an essential component to the automotive industry to improve fuel economy of internal combustion engine (ICE) vehicles to meet ever improving emission standards and to improve the range of electric vehicles (EV). Composite materials offer high specific modulus and specific strength, which makes them appealing for these light weighting efforts. Sheet molding compounds (SMC) are particularly interesting from an automotive perspective because of the relatively low cost and high volume of producing SMC parts. Traditionally, composite materials for automotive application are glass fiber reinforced because of the attractive price - performance ratio, but basalt fibers are a cost and recycling competitive reinforcement alternative in this market. The aim of this project was to examine the feasibility of utilizing basalt fiber for automotive applications. More specifically, an effort was made to examine different fiber sizings on basalt fiber combined with vinyl-ester (VE) resin, and their performance as part of an SMC process. In addition to offering vehicle lightweighting with fiber reinforced polymer composites, basalt fiber is a fully recyclable material and thus supports the IACMI technical goal of: Demonstrate that the technology is capable at a sufficient scale for >80% recyclability or reuse of fiber reinforced polymer composites in five years into useful components with projected cost and quality at commercial scale competitive with virgin materials on a pathway to 95% recyclability or reuse starting in ten years. Three different fiber sizings were applied to a continuous roving of basalt fiber and compared to a traditional Electrical/Chemical Resistance (E-CR) glass fiber that is typically used in these types of applications. Fiber tows were examined for Loss on Ignition percentage (LOI%), Tex, and tow strength. Some sizings clearly outperformed others, and the ability to process these fibers on a pilot scale SMC line was demonstrated. A test plan for the manufacturing and mechanical testing of SMC panels was developed. This work continues outside the time frame allocated for this project. When this work is completed, it will be added to this report and posted as Appendix C. Glass fiber reinforced SMC materials have already proven feasible as a light weighting method for traditionally steel parts like the Volkswagen (VW) Atlas lift-gate (Figure 1); this project team is seeking the feasibility of basalt fiber as a drop-in replacement for glass fiber reinforced SMC. Sizing development for basalt fibers has proven that the mechanical properties are better than E-glass and closer to S-glass, which makes it an interesting material for SMC applications. Better mechanical properties translate to less material needed to achieve load case requirement for target applications. The business case has already been demonstrated for 100,000 parts per year of glass fiber reinforced SMC Atlas lift-gates compared to traditional steel manufacturing processes. Reduced overhead and assembly costs are offset by glass fiber SMC higher cost per kg beyond 100,000 parts per year, which is still a relatively low volume for the automotive industry. For basalt fiber reinforced SMC to become feasible for automotive applications, the price-performance ratio has to be precisely determined. Based on the mechanical performance it is possible to establish a range of applications and technical solutions in which the potential of basalt SMC can be utilized, while the price of the material can be used to compile the business case for such applications. Based on these business cases and the sustainability indicators, glass fiber reinforcement (or other) materials can be directly substituted. Volkswagen’s commitment to reducing carbon emissions cannot be understated. Basalt fiber shows promise of reducing the carbon footprint in SMC materials, especially if sizing optimizations can be made with thermoplastic based SMC. To fully realize the value of basalt fiber reinforced materials, a lifecycle cost analysis should be performed on basalt’s production and recycling, and then compared against E-glass. From this assessment, a true judgement can be made on the commercialization potential of this material. Figure 1. Example of Fiber Reinforced Polymer Composite Liftgate As a conclusion, we can state that Mafic basalt fiber is not a direct replacement for E-glass or E-CR glass based on price, but should be considered a technical solution when E-glass does not provide adequate performance in a composite design and S-glass, aramid and carbon fibers are too costly. Mafic basalt fiber can be placed on the high-performance fiber spectrum next to S-glass for performance but at one third the price. It should be considered for more technically challenging structural designs wherein the performance can demonstrate 20-25% performance enhancement over E-glass to elicit more strength or a weight reduction. Both Michelman and Mafic produce thermoplastic sizings which, in combination with Nylon and polypropylene resin and fibers, can further advance high speed composite implementations while maintaining an eco-friendly manufacturing process.

36 MATERIALS SCIENCE↗

Sierra/Aria Verification Manual (V.5.2)

Presented in this document is a portion of the tests that exist in the Sierra Thermal/Fluids verification test suite. Each of these tests is run nightly with the Sierra/TF code suite and the results of the test checked under mesh refinement against the correct analytic result. For each of the tests presented in this document the test setup, derivation of the analytic solution, and comparison of the code results to the analytic solution is provided. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems.

97 MATHEMATICS AND COMPUTING↗

SIERRA Multimechanics Module: Aria Verification Manual (V.5.4)

Presented in this document is a portion of the tests that exist in the Sierra Thermal/Fluids verification test suite. Each of these tests is run nightly with the Sierra/TF code suite and the results of the test checked under mesh refinement against the correct analytic result. For each of the tests presented in this document the test setup, derivation of the analytic solution, and comparison of the code results to the analytic solution is provided. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems.

97 MATHEMATICS AND COMPUTING↗

Sierra/SD - Verification Test Manual - 5.4

This document presents tests from the Sierra Structural Mechanics verification test suite. Each of these tests is run nightly with the Sierra/SD code suite and the results of the test checked versus the correct analytic result. For each of the tests presented in this document the test setup, derivation of the analytic solution, and comparison of the Sierra/SD code results to the analytic solution is provided. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems.

97 MATHEMATICS AND COMPUTING↗

Sierra/SolidMechanics 5.4 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

Sierra/SD - Verification Test Manual - 5.6

This document presents tests from the Sierra Structural Mechanics verification test suite. Each of these tests is run nightly with the Sierra/SD code suite and the results of the test checked versus the correct analytic result. For each of the tests presented in this document the test setup, derivation of the analytic solution, and comparison of the Sierra/SD code results to the analytic solution is provided. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems.

97 MATHEMATICS AND COMPUTING↗

Spiner-EOSPAC Comparison: performance and accuracy on Power9 CPU and GPU

The goal of this report is to concisely compare EOSPAC to Spiner EOS for a selection of commonly-used materials over as much of their domain as is possible. Importantly, this comparison does not address the way that the Euler equations may amplify interpolation errors and we take as given that the rational function interpolator gives the best possible representation of the EOS represented by the Sesame data. Neither does the report address all, or even majority of, the capabilities of each code nor does it explore performance or accuracy over multiple compilers and platforms.

97 MATHEMATICS AND COMPUTING↗