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DOE OSTI2017

Tri-Lab Co-Design Milestone: In-Depth Performance Portability Analysis of Improved Integrated Codes on Advanced Architecture.

This milestone is a tri-lab deliverable supporting ongoing Co-Design efforts impacting applications in the Integrated Codes (IC) program element Advanced Technology Development and Mitigation (ATDM) program element. In FY14, the trilabs looked at porting proxy application to technologies of interest for ATS procurements. In FY15, a milestone was completed evaluating proxy applications in multiple programming models and in FY16, a milestone was completed focusing on the migration of lessons learned back into production code development. This year, the co-design milestone focuses on extracting the knowledge gained and/or code revisions back into production applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Integral Inherently Safe Light Water Reactor (I 2 S-LWR)

This final report summarizes results of the multi-year effort performed during the period 2/2013- 12/2016 under the DOE NEUP IRP Project “Integral Inherently Safe Light Water Reactors (I 2 S-LWR)”. The goal of the project was to develop a concept of a 1 GWe PWR with integral configuration and inherent safety features, at the same time accounting for lessons learned from the Fukushima accident, and keeping in mind the economic viability of the new concept. Essentially (see Figure 1-1) the project aimed to implement attractive safety features, typically found only in SMRs, to a larger power (1 GWe) reactor, to address the preference of some utilities in the US power market for unit power level on the order of 1 GWe.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2016

Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites. Topical Report

This project aimed to integrate, optimize, and validate the fiber orientation and length distribution models previously developed and implemented in the Autodesk® Simulation Moldflow® Insight (ASMI) software package for injection-molded long-carbon-fiber (LCF) thermoplastic composite structures. The project was organized into two phases. Phase 1 demonstrated the ability of the advanced ASMI package to predict fiber orientation and length distributions in LCF/polypropylene (PP) and LCF/polyamide-6, 6 (PA66) plaques within 15% of experimental results. Phase 2 validated the advanced ASMI package by predicting fiber orientation and length distributions within 15% of experimental results for a complex three-dimensional (3D) Toyota automotive part injection-molded from LCF/PP and LCF/PA66 materials. Work under Phase 2 also included estimate of weight savings and cost impacts for a vehicle system using ASMI and structural analyses of the complex part. The present report summarizes the completion of Phases 1 and 2 work activities and accomplishments achieved by the team comprising Pacific Northwest National Laboratory (PNNL); Purdue University (Purdue); Virginia Polytechnic Institute and State University (Virginia Tech); Autodesk, Inc. (Autodesk); PlastiComp, Inc. (PlastiComp); Toyota Research Institute North America (Toyota); Magna Exteriors and Interiors Corp. (Magna); and University of Illinois. Figure 1 illustrates the technical approach adopted in this project that progressed from compounding LCF/PP and LCF/PA66 materials, to process model improvement and implementation, to molding and modeling LCF/PP and LCF/PA66 plaques. The lessons learned from the plaque study and the successful validation of improved process models for fiber orientation and length distributions for these plaques enabled the project to go to Phase 2 to mold, model, and optimize the 3D complex part.

42 ENGINEERING↗

DOE OSTI2017

Developing strong concurrent multiphysics multiscale coupling to understand the impact of microstructural mechanisms on the structural scale

The heterogeneity in mechanical fields introduced by microstructure plays a critical role in the localization of deformation. To resolve this incipient stage of failure, it is therefore necessary to incorporate microstructure with sufficient resolution. On the other hand, computational limitations make it infeasible to represent the microstructure in the entire domain at the component scale. In this study, the authors demonstrate the use of concurrent multi- scale modeling to incorporate explicit, finely resolved microstructure in a critical region while resolving the smoother mechanical fields outside this region with a coarser discretization to limit computational cost. The microstructural physics is modeled with a high-fidelity model that incorporates anisotropic crystal elasticity and rate-dependent crystal plasticity to simulate the behavior of a stainless steel alloy. The component-scale material behavior is treated with a lower fidelity model incorporating isotropic linear elasticity and rate-independent J 2 plas- ticity. The microstructural and component scale subdomains are modeled concurrently, with coupling via the Schwarz alternating method, which solves boundary-value problems in each subdomain separately and transfers solution information between subdomains via Dirichlet boundary conditions. Beyond cases studies in concurrent multiscale, we explore progress in crystal plastic- ity through modular designs, solution methodologies, model verification, and extensions to Sierra/SM and manycore applications. Advances in conformal microstructures having both hexahedral and tetrahedral workflows in Sculpt and Cubit are highlighted. A structure-property case study in two-phase metallic composites applies the Materials Knowledge System to local metrics for void evolution. Discussion includes lessons learned, future work, and a summary of funded efforts and proposed work. Finally, an appendix illustrates the need for two-way coupling through a single degree of freedom.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Cyber Deterrence and Stability

Throughout the 20th and early 21st centuries, deterrence and arms control have been cornerstones of strategic stability between the superpowers. However, the weaponization of the cyber realm by State actors and the multipolar nature of cyber conflict now undermines that stability. Strategic stability is the state in which nations believe that if they act aggressively to undermine U.S. national interests and the post-World War II liberal democratic order, the consequences will outweigh the benefits. The sense of lawlessness and lack of consequences in the cyber realm embolden States to be more aggressive in taking actions that undermine stability. Accordingly, this paper examines 1) the role of deterrence and arms control in securing cyber stability, and 2) the limitations and challenges associated with these traditional national security paradigms as applied to this emerging threat domain. This paper demonstrates that many 20th-century deterrence and arms control concepts are not particularly applicable in the cyber realm. However, they are not entirely irrelevant. The United States can distill lessons learned from this rich deterrence and arms control experience to develop and deploy a strategy to advance cyber stability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Field Evaluation of the Performance of the RTU Challenge Unit: Daikin Rebel

Packaged rooftop air-conditioning units (RTUs) are used in 44% (2.5 million) of all commercial buildings, serving over 57% (46 billion square feet) of the commercial building floor space in the United States (EIA 2012). The primary energy consumption associated with RTUs is over 2.2 quads annually. Therefore, even a small improvement in efficiency or part-load operation of these units can lead to significant reductions in energy use and carbon emissions. Starting in 2011, the U.S. Department of Energy’s (DOE’s) Building Technologies Office funded a series of projects related to RTUs. Some projects were intended to improve the operating efficiency of the existing RTUs, while others were focused on improving the operating efficiency of new units. This report documents the field-testing and comparison of the seasonal efficiency of a state-of-art RTU Challenge unit and a standard unit. Section II provides the background for the work. Section III describes the measurement and verification plan for the field tests. Section IV describes the measurement and verification evaluation plan. The results are described in Section V. The lessons learned and recommendations for future work are presented in Section VI. A list of references is provided in Section VII.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Final Report Feasibility Study for the California Wave Energy Test Center (CalWavesm)

The California Wave Energy Test Center (CalWave) Feasibility Study project was funded over multiple phases by the Department of Energy to perform an interdisciplinary feasibility assessment to analyze the engineering, permitting, and stakeholder requirements to establish an open water, fully energetic, grid connected, wave energy test center off the coast of California for the purposes of advancing U.S. wave energy research, development, and testing capabilities. Work under this grant included wave energy resource characterization, grid impact and interconnection requirements, port infrastructure and maritime industry capability/suitability to accommodate the industry at research, demonstration and commercial scale, and macro and micro siting considerations. CalWave Phase I performed a macro-siting and down-selection process focusing on two potential test sites in California: Humboldt Bay and Vandenberg Air Force Base. This work resulted in the Vandenberg Air Force Base site being chosen as the most favorable site based on a peer reviewed criteria matrix. CalWave Phase II focused on four siting location alternatives along the Vandenberg Air Force Base coastline and culminated with a final siting down-selection. Key outcomes from this work include completion of preliminary engineering and systems integration work, a robust turnkey cost estimate, shoreside and subsea hazards assessment, storm wave analysis, lessons learned reports from several maritime disciplines, test center benchmarking as compared to existing international test sites, analysis of existing applicable environmental literature, the completion of a preliminary regulatory, permitting and licensing roadmap, robust interaction and engagement with state and federal regulatory agency personnel and local stakeholders, and the population of a Draft Federal Energy Regulatory Commission (FERC) Preliminary Application Document (PAD). Analysis of existing offshore oil and gas infrastructure was also performed to assess the potential value and re-use scenarios of offshore platform infrastructure and associated subsea power cables and shoreside substations. The CalWave project team was well balanced and was comprised of experts from industry, academia, state and federal regulatory agencies. The result of the CalWave feasibility study finds that the CalWave Test Center has the potential to provide the most viable path to commercialization for wave energy in the United States.

16 TIDAL AND WAVE POWER↗

DOE OSTI2017

Final Report Feasibility Study for the California Wave Energy Test Center (CalWavesm) - Volume #2 - Appendices #16-17

16 TIDAL AND WAVE POWER↗

DOE OSTI2017

Idaho National Laboratory’s FY 2016 Greenhouse Gas Report

A greenhouse gas (GHG) inventory is a systematic approach to account for the production and release of certain gases generated by an institution from various emission sources. The gases of interest are those that climate science has identified as related to anthropogenic global climate change. This document presents an inventory of GHGs generated during Fiscal Year (FY) 2016 by Idaho National Laboratory (INL), a Department of Energy (DOE) sponsored entity, located in southeastern Idaho. In recent years, concern has grown about the environmental impact of GHGs. This, together with a desire to decrease harmful environmental impacts, would be enough to encourage the calculation of an inventory of the total GHGs generated at INL. Additionally, INL has a desire to see how its emissions compare with similar institutions, including other DOE national laboratories. Executive Order 13693 requires that federal agencies and institutions document reductions in GHG emissions. INL’s GHG inventory was calculated according to methodologies identified in federal GHG guidance documents using operational control boundaries. It measures emissions generated in three scopes: (1) INL emissions produced directly by stationary or mobile combustion and by fugitive emissions, (2) the share of emissions generated by entities from which INL purchased electrical power, and (3) indirect or shared emissions generated by outsourced activities that benefit INL (occur outside INL’s organizational boundaries, but are a consequence of INL’s activities). This inventory found that INL generated 85,525 metric tons (MT) of CO 2 equivalent (CO 2 e ) emissions during FY 2016. The following conclusions were made from looking at the results of the individual contributors to INL’s FY 2016 GHG inventory: Electricity (including the associated transmission and distribution losses) is the largest contributor to INL’s GHG inventory, with over 50% of the CO 2 e emissions; Other sources with high emissions were employee commuting, mobile combustion (fleet fuels), stationary combustion (facility fuels), business air travel, and waste disposal (fugitive emissions from the onsite landfill); Sources with low emissions were wastewater treatment (onsite and contracted), business ground travel (in personal and rental vehicles), waste disposal (contracted disposal), and fugitive emissions from refrigerants. This report details the methods behind quantifying INL’s GHG inventory and discusses lessons learned on better practices by which information important to tracking GHGs can be tracked and recorded. It is important to note that because this report differentiates between those portions of INL that are managed and operated by Battelle Energy Alliance (BEA) and those managed by other contractors, it includes only the Laboratory activities overseen by BEA. It is assumed that other contractors will provide similar reporting for those activities they manage, where appropriate.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

IAEA Cooperative Research Project (CRP) Status Report

This report provides an end of year summary that reflects the progress and status of United States (U.S.) activities supporting the International Atomic Energy Agency (IAEA) Cooperative Research Project (CRP) effort to develop Modular High Temperature Reactor (HTGR) Safety Design Criteria. These U.S. activities are being managed by the Idaho National Laboratory (INL) on behalf of the U.S. Department of Energy (DOE), and it is noted that this summary reflects progress during the second year of this planned three year activity. This status summary addresses Level 3 milestone M3AT 17IN2001083 in work package AT 17IN200108. U.S. contributions to this CRP effort in FY2017 are reflected in Enclosures A, B, and C, and include (1) a summary description of the modular HTGR’s approach to defense in depth, (2) a summary discussion of how the implementation of the proposed safety design process addresses the key lessons learned from the events at Fukushima, and (3) a brief summary of modular HTGR research and development gap and analysis methods needs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Catalysis, dynamics and stability of enzymes under extreme conditions

This project led to an unprecedented understanding of how enzymes can catalyze chemical reactions with such high catalytic turnover numbers. This was achieved by a detailed description of the free energy landscape of adenylate kinase using a combination of experimental atomic resolution techniques and computation. In this project, a systematic approach was developed how to characterize free energy landscapes with these biophysical methods. These approaches are directly transferable to other enzymes. In addition, we recreated the evolutionary pathway of enzyme evolution over about 3.5 billion years. The results shed light into how enzymes adapted to the decrease in temperature by increasing their catalytic power at lower temperatures. The data demonstrate fundamental principles of evolution such as active pressure versus passive drift. The adaptation of biocatalyst to extreme conditions such as high or low temperature, pressure (living deep at sea) or high salt was studied. Lessons learned from this project have major implications for catalysis in biotechnology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Simulation Data Management - Requirements and Design Specification

Simulation Data Management (SDM), the ability to securely organize, archive, and share analysis models and the artifacts used to create them, is a fundamental requirement for modern engineering analysis based on computational simulation. We have worked separately to provide secure, network SDM services to engineers and scientists at our respective laboratories for over a decade. We propose to leverage our experience and lessons learned to help develop and deploy a next-generation SDM service as part of a multi-laboratory team. This service will be portable across multiple sites and platforms, and will be accessible via a range of command-line tools and well-documented APIs. In this document, we’ll review our high-level and low-level requirements for such a system, review one existing system, and briefly discuss our proposed implementation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2017

Fuel Cell Buses in U.S. Transit Fleets: Current Status 2017

This report, published annually, summarizes the progress of fuel cell electric bus (FCEB) development in the United States and discusses the achievements and challenges of introducing fuel cell propulsion in transit. The report provides a summary of results from evaluations performed by the National Renewable Energy Laboratory. This annual status report combines results from all FCEB demonstrations, tracks the progress of the FCEB industry toward meeting technical targets, documents the lessons learned, and discusses the path forward for commercial viability of fuel cell technology for transit buses. These data and analyses help provide needed information to guide future early-stage research and development. The 2017 summary results primarily focus on the most recent year for each demonstration, from August 2016 through July 2017. The primary results presented in the report are from five demonstrations of two different fuel-cell-dominant bus designs: Zero Emission Bay Area Demonstration Group led by Alameda-Contra Costa Transit District (AC Transit) in California; American Fuel Cell Bus (AFCB) Project at SunLine Transit Agency in California; AFCB Project at the University of California at Irvine; AFCB Project at Orange County Transportation Authority; and AFCB Project at Massachusetts Bay Transportation Authority.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2017

An Overview of the U.S. Better Buildings Initiative as a Model for Other Countries

This report offers a comprehensive overview of the U.S. Better Building Initiative, including the program structure, management and implementation. The report also summarizes lessons learned for a U.S. audience and offers approaches that might be replicated in China and elsewhere.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Production Facility Prototype Blower 1000 Hour Test Results II

Long duration tests of the Aerzen GM 12.4 roots style blower in a closed loop configuration provides valuable data and lessons learned for long-term operation at the Mo-99 production facility. The blower was operated in a closed loop configuration with the flow conditions anticipated in plant operation with a Mo-100 target inline. The additional thermal energy generated from beam heating of the Mo-100 disks were not included in these tests. Five 1000 hour tests have been completed since the first test was performed in January of 2016. All five 1000 hour tests have proven successful in exposing preventable issues related to oil and helium leaks. All blower tests to this date have resulted in stable blower performance and consistency. A summary of the results for each test, including a review of the first and second tests, are included in this report.

42 ENGINEERING↗

DOE OSTI2018

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian

Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. Despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

TRU Corp Board Slides

This report presents LANL news, TRU waste certification, Plans to reduce inventory, and Lessons learned.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Final Technical Report

In September 2010, RTI and the DOE/NETL signed a cooperative agreement (DE-FE000489) to design, build, and operate a pre-commercial syngas cleaning system that would capture up to 90% of the CO 2 in the syngas slipstream, and demonstrate the ability to reduce syngas contaminants to meet DOE’s specifications for chemical production application. This pre-commercial syngas cleaning system is operated at Tampa Electric Company’s (TEC) 250-MWe integrated gasification combined cycle (IGCC) plant at Polk Power Station (PPS), located near Tampa, Florida. The syngas cleaning system consists of the following units: Warm Gas Desulfurization Process (WDP) - this unit processes a syngas flow equivalent of 50 MWe of power (50 MWe equivalent corresponds to about 2.0 MM scfh of syngas on dry basis) to produce a desulfurized syngas with a total sulfur (H 2 S+COS) concentration ~ 10 ppmv. Water Gas Shift (WGS) Reactor - this unit converts sufficient CO into CO 2 to enable 90% capture of the CO 2 in the syngas slipstream. This reactor uses conventional commercial shift catalyst technologies. Low Temperature Gas Cooling (LTGC) - this unit cools the syngas for the low temperature activated MDEA process and separates any condensed water. Activated MDEA Process (aMDEA) - this unit employs a non-selective separation for the CO 2 and H 2 S present in the raw syngas stream. Because of the selective sulfur removal by the upstream WDP unit, the CO 2 capture target of 90% CO 2 can be achieved with the added benefit that total sulfur concentration in the CO 2 product is < 100 ppmv. An additional advantage of the activated MDEA process is that the non-selective sulfur removal from the treated syngas reduces sulfur in the treated gas to very low sub-ppmv concentrations, which are required for chemical production applications. Testing to date of this pre-commercial syngas cleaning system has shown that the technology has great potential to provide clean syngas from coal and petcoke-based gasification at increased efficiency and at significantly lower capital and operating costs than conventional syngas cleanup technologies. However, before the technology can be deemed ready for scale-up to a full commercial-scale demonstration, additional R&D testing is needed at the site to address the following critical technical risks: WDP sorbent stability and performance; Impact of WDP on downstream cleanup and conversion steps; Metallurgy and refractory; Syngas cleanup performance and controllability; Carbon capture performance and additional syngas cleanup The proposed plan to acquire this additional R&D data involves: Operation of the units to achieve an additional 3,000 hours of operation of the system within the performance period, with a target of achieving 1,000 hours of those hours via continuous operation of the entire integrated pre-commercial demonstration system; Rapid turnaround of repairs and/or modifications required as necessary to return any specific unit to operating status with documentation and lessons learned to support technology maturation, and; Proactive performance of maintenance activities during any unplanned outages and if possible while operating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗