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Microstructure Characterization and Modeling for Improved Electrode Design

This presentation summarizes fiscal year 2018-2019 work under U.S. Department of Energy's Computer-Aided Engineering of Batteries (CAEBAT) program to develop computational tools for improved electrode design and to provide deeper fundamental understanding of the physics that limit the performance and cause degradation in lithium-ion batteries. Successes include (1) development of an electrode microstructure characterization tool box to be published open source later in 2019, (2) development of a large deformation electrochemical model capturing the volume expansion and performance limits of electrodes utilizing silicon and (3) development of a solid mechanics damage model describing the fracture of polycrystalline nickel-manganese-cobalt cathode materials with cycling.

30 DIRECT ENERGY CONVERSION↗

Building a Cyberinfrastructure for Environmental System Science: Modeling Frameworks, Data Management, and Scientific Workflows, Workshop Report, Potomac, Maryland, April 30-May 1, 2015

The Environmental System Science (ESS) activity within the Department of Energy’s (DOE) Office of Biological and Environmental Research (BER) seeks to advance a robust, predictive understanding of terrestrial environments, extending from bedrock to the top of the vegetative canopy and from molecular to global scales, through an iterative cycle of model-driven experimentation and observation dubbed MODEX. Considerable progress has been made toward achieving this overarching goal, but widely recognized is the fragmentation across projects and disciplines of the relevant modeling and simulation capabilities, observational and experimental data, analysis algorithms, and workflow tools. This fragmentation creates significant challenges for studying impacts and feedbacks in these complex multiscale systems. These challenges are further exacerbated by ongoing disruptive changes in high-performance computational architectures and the exponential growth in the types and volume of data that render obsolete the conventional approaches to software development and data management. Overcoming these challenges will require the development of a BER Climate and Environmental Sciences Division (CESD)–wide enabling cyberinfrastructure to support data management, cross-domain modeling, data analysis, and collaborative research. To explore the potential for working groups to initiate and guide a more integrated and community-based cyberinfrastructure, BER held the ESS Workshop on Model-Data Integration: Modeling Frameworks, Data Management, and Scientific Workflows on April 30-May 1, 2015, following the ESS Principal Investigator Meeting in Potomac, Maryland. Participants included model developers, software engineers, and data management specialists from eight national laboratories, which represented a wide range of projects and programs from CESD as well as cross-cutting projects from DOE’s Office of Advanced Scientific Computing Research (ASCR; both BER and ASCR are operated from within DOE’s Office of Science). A series of plenary talks provided background information and clarified the workshop’s three objectives: (1) develop requirements for this community-based cyberinfrastructure to ensure enhanced scientific productivity of the community as a whole; (2) identify challenges associated with developing this new cyberinfrastructure using a phased approach guided by project-driven use cases; and, given these requirements and challenges, (3) chart a path forward for ESS working groups to lead the phased development of the new cyberinfrastructure.

54 ENVIRONMENTAL SCIENCES↗

Methods to Automate Assessing the Outage Risk and Technical Specification Compliance for Planned Work and Current Plant Conditions. Light Water Reactor Sustainability Program report

This research effort is a part of the Light Water Reactor Sustainability (LWRS) Program, which is a research and development (R&D) program sponsored by the Department of Energy. The LWRS Program is performed in close collaboration with industry R&D programs that provide the technical foundations for licensing and managing the long term, safe, and economical operation of current nuclear power plants (NPPs). The LWRS Program serves to help the United States (U.S.) nuclear industry adopt new technologies and engineering solutions that facilitate the continued safe operation of these NPPs and the extension of their current operating licenses. The Outage Risk Management Improvement Pilot Project seeks to improve the management of nuclear power plant outages. This is done through the development of tools to assist in evaluating pending activities against requirements to detect undesired interactions. Significant efforts are expended to manage the nuclear risk of an outage. The utilities conduct pre outage risk assessments, based on a very detailed review of the outage schedule, to identify where combinations of outage work and out of service equipment would result in degraded conditions with respect to nuclear safety or regulatory compliance. Probabilistic risk assessment studies are conducted to quantify incremental core damage frequency as a result of the outage activities and system unavailability. These studies are usually presented to site and fleet management, the site plant operational review committee, and the NPP’s independent Nuclear Safety Review Board for concurrence that the outage is planned safely and that reasonable measures have been taken to reduce the added risk of conducting the outage. During the outage, the plant configuration is monitored continuously to ensure that it conforms to the approved safety plan. Deviations must be assessed and approved by management committees and, in some cases, the plant operational review committee. In virtually all outage meetings and job briefings, the current nuclear safety status of the plant is communicated, including information on the specific equipment necessary to meet the requirements of the nuclear safety plan. In addition, the operations and outage organizations implement several layers of physical and administrative barriers to prevent unintended interaction with the systems and equipment credited for nuclear safety. In spite of all these efforts, nuclear safety challenges still occur too frequently during outages. While some of these are due to failures of equipment credited for safety, the majority occur because of human error. These typically involve some form of interaction between work activities and plant configuration changes. Some of them are very subtle and are extremely challenging to detect in advance. Nevertheless, they are not acceptable and represent clear opportunities to improve nuclear safety during outages. This particular report will provide a demonstration of the capabilities in the development of a predictive software platform for improving configuration control and accessing the plant risks associated with outage work protocols and illustrate how the software assists in strategies to minimize these interactions. In addition to maintaining nuclear safety, there are numerous administrative requirements that must be complied with during an outage. This report will discuss the use of logic modelling to monitor planned work against technical specification requirements for given plant conditions and to integrate these requirements with shutdown risk models, clearance order requirements and other plant condition requirements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Advanced Pellet Cladding Interaction Modeling Using the US DOE CASL Fuel Performance Code: Peregrine

The US DOE’s Consortium for Advanced Simulation of LWRs (CASL) program has undertaken an effort to enhance and develop modeling and simulation tools for a virtual reactor application, including high fidelity neutronics, fluid flow/thermal hydraulics, and fuel and material behavior. The fuel performance analysis efforts aim to provide 3-dimensional capabilities for single and multiple rods to assess safety margins and the impact of plant operation and fuel rod design on the fuel thermomechanical- chemical behavior, including Pellet-Cladding Interaction (PCI) failures and CRUD-Induced Localized Corrosion (CILC) failures in PWRs. [1-3] The CASL fuel performance code, Peregrine, is an engineering scale code that is built upon the MOOSE/ELK/FOX computational FEM framework, which is also common to the fuel modeling framework, BISON [4,5]. Peregrine uses both 2-D and 3-D geometric fuel rod representations and contains a materials properties and fuel behavior model library for the UO2 and Zircaloy system common to PWR fuel derived from both open literature sources and the FALCON code [6]. The primary purpose of Peregrine is to accurately calculate the thermal, mechanical, and chemical processes active throughout a single fuel rod during operation in a reactor, for both steady state and off-normal conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Relating Measured Component Damage to Assessed Component Reliability in Reliability Integrity Management (RIM)

There is currently no widely agreed detailed general method for licensing a novel plant incorporating novel materials (or materials being deployed in novel environments); in many such situations, there are no directly applicable engineering code cases for decision-makers (including regulators) to rely on. It may be possible to develop an approach to licensing such a plant that is based on the Reliability and Integrity Management (RIM) approach delineated in ASME BPVC Section XI Division 2. NRC Regulatory Guide 1.246, Rev.0, endorses, with conditions, the subject portion of the ASME Code. But that portion of the ASME code is written at a very high level, and there are fundamental technical challenges associated with applying it literally to licensing a real plant. In the RIM approach, applicants need to do the following (among other things): • Allocate target reliabilities to structures, systems, and components (SSCs) that collectively support the top-level plant safety and availability objectives; • Understand failure modes of those SSCs, and the degradation mechanisms that could lead to those failure modes; • Develop and propose a program of surveillances that will identify degradation prior to failure of SSCs; • Provide a means of reporting results, taking actions for anomalous or undesirable conditions, and give the regulator assurance of continued safe operations. Applying RIM in a specific case will call for advances in the state of practice of relating physical observables to functional reliability of certain component types. Except where a given level of damage corresponds to a failed (or nearly failed) state, it is not practical to establish a precise quantitative relationship between physical observables and reliability. This paper focuses on managing risk of passive component failures based on observable damage parameters. A simple approach to cumulative damage modeling will be illustrated with a view to possible use in RIM applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Recent 238 Pu Production Activities at Idaho National Laboratory

The Plutonium-238 ( 238 Pu) Production program at Idaho National Laboratory (INL) is actively qualifying irradiation targets containing 237 Np for the Advanced Test Reactor (ATR) to produce 238 Pu for future National Aeronautics and Space Administration missions. INL qualified and loaded seven targets in the ATR’s south flux trap for cycle 169A, which occurred in Spring 2021. The irradiation qualification program has expanded to additional ATR irradiation positions after two baseline production targets in three positions validated significant production of 238 Pu. The validation model was followed by the PFS-1 experimental test in the ATR Critical Facility that verified 238 Pu production cross sections. This paper outlines the progress and status of the 238 Pu production program at INL. The qualification effort, safety analysis, hardware status, and future activities for qualification of an updated target design for use in the ATR are discussed.

07 ISOTOPE AND RADIATION SOURCES↗

Turbine Thermal Management (Annual Report)

The FY13 NETL-RUA Turbine Thermal Management effort supported the Department of Energy’s (DOE) Hydrogen Turbine Program through conduct of novel, fundamental, basic, and applied research in the areas of aerothermal heat transfer, coatings development, and secondary flow control. This research project utilized the extensive expertise and facilities readily available at NETL and the participating universities. The research approach included explorative studies based on scaled models and prototype coupon tests conducted under realistic high-temperature, pressurized, turbine operating conditions.

20 FOSSIL-FUELED POWER PLANTS↗

2016 DOE Vehicle Technologies Office Annual Merit Review

The 2016 U.S. Department of Energy (DOE) Hydrogen and Fuel Cells Program and Vehicle Technologies Office (VTO) Annual Merit Review and Peer Evaluation Meeting (AMR) was held June 6-9, 2016, in Washington, DC. The review encompassed work done by the Hydrogen and Fuel Cells Program and VTO: 226 individual activities were reviewed for VTO, by 171 reviewers. A total of 1,044 individual review responses were received for the VTO technical reviews. The objective of the meeting was to review the accomplishments and plans for VTO over the previous 12 months, and provide an opportunity for industry, government, and academia to give inputs to DOE with a structured and formal methodology. The meeting also provided attendees with a forum for interaction and technology information transfer.

33 ADVANCED PROPULSION SYSTEMS↗

Design and analysis of embedded I and C for loop-scale magnetically suspended pump - 261

Improving nuclear reactor designs and fuel processing technologies for safer and more efficient operation require the development of new component designs. In particular, many of the advanced reactor design such as the molten salt reactors and high-temperature gas cooled reactors have operating environments beyond the ability of many currently commercially available components. To address this, new cross-cutting technologies need to be developed that will enable the design, fabrication, and reliable operation of new classes of reactor components. The Advanced Sensor Initiative of the Nuclear Energy Enabling Technologies initiative is investigating advanced sensor and control designs that are capable of operating in these extreme environments. Under this initiative Oak Ridge National Laboratory (ORNL) has been developing embedded instrumentation and control for extreme environments. To develop, test, and validate these new sensing and control techniques, ORNL is building a pump testbed with submerged magnetic bearings. The eventual goal is to apply these techniques to a high temperature (700 deg. C) canned rotor pump that utilizes active magnetic bearings to eliminate the need for mechanical bearings and seals. The technologies will benefit the Next Generation Power Plant, Advanced Reactor Concepts, and Small Modular Reactor programs. In this paper we will detail the design and analysis of the embedded I and C testbed with submerged magnetic bearings. Then we will analyze the fluid forces on the shaft. Finally, we will develop the radial and thrust bearing geometries needed to meet the force requirements. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Preliminary Design Needs for High-Temperature Heat Pipe Imaging System

This report provides preliminary design needs for radiological imaging heat pipes to perform in operando assessment for high-temperature alkaline metal charged heat pipes (HPs). The measurement parameters of interest have been summarized for characterizing the operando HP behavior. Based on the current SPHERE experimental facility, the needs and modifications required for the experimental setup have also been identified to enable the X-ray-assisted visualizations for the single HP during its operating conditions.

42 ENGINEERING↗

I.3.4.1.1 Overview of Advanced Characterization Within the Powertrain Materials Program (Task 4A1) (Oak Ridge National Laboratory); (Task 4A2) (Argonne National Laboratory); and (Task 4A3) (Pacific Northwest National Laboratory)

This report describes the activities performed during the third year of Thrust 4A, “Advanced Characterization,” within the DOE-EERE VTO PMCP. The goal of the PMCP, which was launched in October 2018, has been to accelerate design, development, demonstration, and deployment of new, cost-effective advanced alloy solutions via a modern ICME approach. The properties of these new materials are targeted to enable improvements in engine efficiency, lightweighting, and durability enhancement over the full range of on-road vehicle classes (e.g., Classes 1-8), including range extenders for future electric HD freight vehicles.

33 ADVANCED PROPULSION SYSTEMS↗

Nanoscaled Components for Improved Efficiency in a Multiplanel Photocatalytic Water-Splitting System

The goal of this program was to construct a multicell photochemical device for the direct conversion of solar energy directly to hydrogen by water splitting. We have fabricated a practical photolytic system for quantum efficient production of hydrogen. Our approach is based on the assembly of a multi-component integrated system for direct photocatalytic splitting of water for the efficient production of hydrogen. We propose to produce hydrogen as an energy source that is cost competitive with fossil fuels and without the concomitant production of greenhouse gases. The concept is quite straightforward. In order to achieve the over potential required for direct water splitting, the device is composed of multiple dye-sensitized cells directly linked in series, as illustrated in the figure below. The advantage of this concept is that each cell need contribute only a fraction of the overall potential required for water splitting, thus permitting device engineering to maximized efficiently without regard to electric potential. Progress and barriers to practical application will be described.

14 SOLAR ENERGY↗

Brahman

The Adversary & Interdiction Methods (AIM) program provides training and capability assessment services to government agencies around the country. Interdisciplinary teams equipped with gear and radioactive sources are repeatedly fielded to offsite events to collaborate with law enforcement agencies at all levels of government. AIM has grown rapidly over the past three years. A knowledge management system as evolved along with the program but it has failed to keep pace. A new system is needed. The new system must comply with cybersecurity and information technology solutions already in place at an institutional level. The offsite nature of AIM activities must also be accommodated. Cost and schedule preclude the commissioning of new software and the procurement of expensive hardware. The new system must exploit in-house capabilities and be established quickly. A novel system is proposed. This solution centers on a recently introduced institutional file sharing capability called Syncplicity. AIM-authored software will be combined with a dedicated institutional account to vastly extend the capability of this resource. The new knowledge management system will reduce error and increase efficiency through automation and be accessible offsite via mobile devices.

42 ENGINEERING↗

Water NSTF Design, Instrumentation, and Test Planning

The following report serves as a formal introduction to the water-based Natural convection Shutdown heat removal Test Facility (NSTF) program at Argonne. Since 2005, this US Department of Energy (DOE) sponsored program has conducted large scale experimental testing to generate high-quality and traceable validation data for guiding design decisions of the Reactor Cavity Cooling System (RCCS) concept for advanced reactor designs. The most recent facility iteration, and focus of this report, is the operation of a 1/2 scale model of a water-RCCS concept. Several features of the NSTF prototype align with the conceptual design that has been publicly released for the AREVA 625 MWt SC-HTGR. The design of the NSTF also retains all aspects common to a fundamental boiling water thermosiphon, and thus is well poised to provide necessary experimental data to advance basic understanding of natural circulation phenomena and contribute to computer code validation. Overall, the NSTF program operates to support the DOE vision of aiding US vendors in design choices of future reactor concepts, advancing the maturity of codes for licensing, and ultimately developing safe and reliable reactor technologies. In this report, the top-level program objectives, testing requirements, and unique considerations for the water cooled test assembly are discussed, and presented in sufficient depth to support defining the program’s overall scope and purpose. A discussion of the proposed 6-year testing program is then introduced, which outlines the specific strategy and testing plan for facility operations. The proposed testing plan has been developed to meet the toplevel objective of conducting high-quality test operations that span across a broad range of single- and two-phase operating conditions. Details of characterization, baseline test cases, accident scenario, and parametric variations are provided, including discussions of later-stage test cases that examine the influence of geometric variations and off-normal configurations. The facility design follows, including as-built dimensions and specifications of the various mechanical and liquid systems, design choices for the test section, water storage tank, and network piping. Specifications of the instrumentation suite are then presented, along with specific information on performance windows, measurement uncertainties, and installation locations. Finally, descriptions of the control systems and heat removal networks are provided, which have been engineered to support precise quantification of energy balances and facilitate well-controlled test operations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Technologies for Detecting Interactions between Current Plant Configuration States and Component Manipulations Directed by In-Use Procedures

This research effort is a part of the Light Water Reactor Sustainability (LWRS) Program, which is a research and development (R&D) program sponsored by the Department of Energy. The LWRS Program is performed in close collaboration with industry R&D programs that provide the technical foundations for licensing and managing the long term, safe, and economical operation of current nuclear power plants (NPPs). The LWRS Program serves to help the United States (U.S.) nuclear industry adopt new technologies and engineering solutions that facilitate the continued safe operation of these NPPs and extension of their current operating licenses. A new area of LWRS research, Outage Risk Management Improvement (ORMI) seeks to improve the management of nuclear power plant outages through the development of tools to assist in evaluating pending activities against requirements to detect undesired interactions. Significant efforts are expended to manage the nuclear risk of an outage. The utilities conduct pre outage risk assessments, based on a very detailed review of the outage schedule, to identify where combinations of outage work and equipment out of service would result in degraded conditions with respect to nuclear safety or regulatory compliance. Probabilistic risk assessment studies are conducted to quantify the incremental core damage frequency as a result of the outage activities and system unavailability. These studies are usually presented to site and fleet management, the site plant operational review committee, and the NPP’s independent Nuclear Safety Review Board for concurrence that the outage is planned safely and that reasonable measures have been taken to reduce the added risk of conducting the outage. During the outage, the plant configuration is monitored continuously to ensure that it conforms to the approved safety plan. Deviations must be assessed and approved by management committees and, in some cases, the plant operational review committee. In virtually all outage meetings and job briefings, the current nuclear safety status of the plant is communicated, including information on the specific equipment that is being relied on to meet the requirements of the nuclear safety plan. In addition, Operations and the Outage organizations implement several layers of physical and administrative barriers to prevent unintended interaction with the systems and equipment credited for nuclear safety. In spite of all these efforts, nuclear safety challenges still occur too frequently in outages. While some of these are due to failures of equipment credited for safety, the majority occur because of human error. These typically involve some form of interaction between work activities and plant configuration changes. Some of them are very subtle and are extremely challenging to detect in advance. Nevertheless, they are not acceptable and represent clear opportunities to improve nuclear safety during outages. This project will develop tools and strategies to minimize these interactions.

99 GENERAL AND MISCELLANEOUS↗

ACCELERATED DEPLOYMENT OF NOVEL MATERIALS BASED ON RELIABILITY INTEGRITY MANAGEMENT USING CUMULATIVE DAMAGE MODELING

There is currently no widely agreed, detailed general method for licensing a novel plant incorporating novel materials (or materials being deployed in novel environments); in many such situations, there are no directly applicable engineering code cases for decision-makers (including regulators) to rely on. This paper discusses a framework for solving this problem that is based on the Reliability and Integrity Management (RIM) approach delineated in ASME BPVC Section XI Division 2. NRC Regulatory Guide 1.246, Rev. 0, endorses, with conditions, the subject portion of the 2019 ASME Code. The proposed framework is meant to support development of a licensing case by addressing certain remaining technical challenges. The framework discussed here is compatible with the Licensing Modernization Project, but applying it in a specific case will call for advances in the state of practice, if not the state of the art. The RIM approach calls for applicants to (a) allocate reliability targets to plant structures, systems, and components (SSCs), (b) show that they are able to relate the currently observed physical condition of each SSC in the program to its failure probability well enough to determine whether the target reliability allocations are being satisfied, allowing for uncertainty related to the novelty of the materials/designs/operating environments, and (c) be able to demonstrate that the proposed program of surveillances will reliably detect unacceptable degradation of an SSC before SSC failure occurs. A modeling approach potentially applicable to item (b), based on cumulative damage modeling rather than failure rates, is briefly illustrated.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Extending XACC for Quantum Optimal Control

Quantum computing vendors are beginning to open up application programming interfaces for direct pulse-level quantum control. With this, programmers can begin to describe quantum kernels of execution via sequences of arbitrary pulse shapes. This opens new avenues of research and development with regards to smart quantum compilation routines that enable direct translation of higher-level digital assembly representations to these native pulse instructions. In this work, we present an extension to the XACC system-level quantum-classical software framework that directly enables this compilation lowering phase via user-specified quantum optimal control techniques. This extension enables the translation of digital quantum circuit representations to equivalent pulse sequences that are optimal with respect to the backend system dynamics. Our work is modular and extensible, enabling third party optimal control techniques and strategies in both C++ and Python. We demonstrate this extension with familiar gradient-based methods like gradient ascent pulse engineering (GRAPE), gradient optimization of analytic controls (GOAT), and Krotov's method. Our work serves as a foundational component of future quantum-classical compiler designs that lower high-level programmatic representations to low-level machine instructions.

Nguyen, Thien↗

MAN-004 Design Standards Manual

At Sandia National Laboratories in New Mexico (SNL/NM), the design, construction, operation, and maintenance of facilities is guided by industry standards, a graded approach, and the systematic analysis of life cycle benefits received for costs incurred. The design of the physical plant must ensure that the facilities are "fit for use," and provide conditions that effectively, efficiently, and safely support current and future mission needs. In addition, SNL/NM applies sustainable design principles, using an integrated whole-building design approach, from site planning to facility design, construction, and operation to ensure building resource efficiency and the health and productivity of occupants. The safety and health of the workforce and the public, any possible effects on the environment, and compliance with building codes take precedence over project issues, such as performance, cost, and schedule. These design standards generally apply to all disciplines on all SNL/NM projects. Architectural and engineering design must be both functional and cost-effective. Facility design must be tailored to fit its intended function, while emphasizing low-maintenance, energy-efficient, and energy-conscious design. Design facilities that can be maintained easily, with readily accessible equipment areas, low maintenance, and quality systems. To promote an orderly and efficient appearance, architectural features of new facilities must complement and enhance the existing architecture at the site. As an Architectural and Engineering (A/E) professional, you must advise the Project Manager when this approach is prohibitively expensive. You are encouraged to use professional judgment and ingenuity to produce a coordinated interdisciplinary design that is cost-effective, easily contractible or buildable, high-performing, aesthetically pleasing, and compliant with applicable building codes. Close coordination and development of civil, landscape, structural, architectural, fire protection, mechanical, electrical, telecommunications, and security features is expected to ensure compatibility with planned functional equipment and to facilitate constructability. If portions of the design are subcontracted to specialists, delivery of the finished design documents must not be considered complete until the subcontracted portions are also submitted for review. You must, along with support consultants, perform functional analyses and programming in developing design solutions. These solutions must reflect coordination of the competing functional, budgetary, and physical requirements for the project. During design phases, meetings between you and the SNL/NM Project Team to discuss and resolve design issues are required. These meetings are a normal part of the design process. For specific design-review requirements, see the project-specific Design Criteria. In addition to the design requirements described in this manual, instructive information is provided to explain the sustainable building practice goals for design, construction, operation, and maintenance of SNL/NM facilities. Please notify SNL/NM personnel of design best practices not included in this manual, so they can be incorporated in future updates.

42 ENGINEERING↗