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DOE OSTI2020

Coupling between interfacial charge and mechanical deformation at high temperatures in ceramics. Final report

Basic research, under this project, has led to new fundamental discoveries in the effect of electric field (and temperature) on diffusion kinetics, electroluminescence and electronic conductivity in ceramic materials. For example, yttria stabilized zirconia sinters in just seconds well below 1000°C, while, at the same time, exhibiting a highly non-linear rise in conductivity, and intense electroluminescence. The phenomenon has been shown to occur in nearly all ceramics whether they are ionic or electronic conductors, or insulators. The rise in conductivity leads to Joule heating but in-situ measurements with a platinum standard at APS and Brookhaven (NSLS-II) have shown that the temperatures are much below what would have been needed to sinter in a few seconds. We have explored the hypothesis that huge concentrations of Frenkel pairs of vacancies and interstitials are produced. While these point defects accelerate sintering (by the interstitials being transported to the pores and the vacancies to the grain boundaries), they may also produce electron-hole pairs which can impart high electrical conductivity or recombine to emit photons. Many measurements, including in-situ measurements of lattice expansion are consistent with this hypothesis. However, the energy barrier for generating Frenkels in zirconia for example is much larger than can be expected at temperature and electrical fields in these experiments. Most recent work suggests that short wavelength phonons play a critical role in the genesis of the “flash” phenomenon. For example, the Debye temperature has been shown to be the lower bound for initiating flash. Molecular dynamics simulations have shown that large concentrations of Frenkel pairs can form under the proliferation of “optical” phonons at the edge of the Brillouin zone, that is with a wavelength at or below the lattice parameter. This project has led to the development of new experimental techniques as well as a software hardware interface for process and control and data analysis in real time, with a time scale of less than one second. This approach spells a new paradigm in materials science research. It potential impact on high rate manufacturing is self evident.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Sierra/SolidMechanics 4.56 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra / SolidMechanics (Sierra / SM) verication 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 conrm that a given code capability is veried or referenced as a compilation of example problems. Additional example problems are provided in the Sierra / SM Example Problems Manual. Note, many other verication tests exist in the Sierra / SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Scale and Regionality of Nonelectric Markets for U.S. Nuclear Light Water Reactors

This study assesses existing and potential industries that could conceivably be directly coupled to existing nuclear reactors. The goal is to identify the scale, location, and accessibility of the candidate industrial-product markets, as well as process feedstocks that are available near the plants to establish new industries. For example, CO 2 as a feedstock can be combined with H 2 to produce formic acid (FA), transportation fuels, and lubricants. These new plants can be entirely supported with the heat and electricity provided by a nearby NPP. The potential demand for nonelectric industrial products was assessed by documenting current and possible growth of nonelectricity product markets considered. This assessment used DOE- and industry-supported tools, data, and projections to capture regional industrial market opportunities. Electricity-capacity markets that reward large and reliable generators, such as NPPs, were considered because the electricity market will likely continue to be an important revenue source to NPPs. The key is to balance the needs of energy customers so as to optimize revenue for the affiliated energy customers or partners. In most cases, flexible plant energy delivery and power generation for the grid will require either energy storage or a stock of intermediate products to sustain the industrial customers when the NPP dispatches electricity to the grid. A diverse mix of temperate regions with operating NPPs around the U.S.—representing a variety of operating markets, local generation mix, and seasonal climates—were chosen for this market study. Both current and future market opportunities for candidate industrial-product markets surrounding these NPPs were studied. Figure 2 illustrates the regions chosen for this study. The success of developing nonelectric industrial-product markets as alternative revenue-generating sources for LWRs depends, not only on demand from growing existing markets, such as petroleum refining and NH 3 production, but also on the development of new markets such as light-duty (LD) and heavy-duty (HD) hydrogen FCEVs, synfuels, chemical production, biofuels, metal refining, injection of hydrogen into NG pipelines for gas power-generating units, FA, polymers, and close-coupled industrial heat applications, all of which can significantly increase demand relative to current levels while decarbonizing energy sectors. This study also presents a sample analysis of the economics of hydrogen production in an area of Minnesota, considering the capital and operating costs of a hydrogen plant as well as the local market demand for hydrogen. It includes some assumptions on electricity-grid pricing, showing how hydrogen could be integrated with an NPP and be competitive with the incumbent hydrogen-production process, steam methane reforming (SMR). The objectives of this study include: Provide U.S. NPP operators a robust sampling of the market demand location, scale, and accessibility (including storage and transportation) of the wide variety of industrial-product choices that can be produced using nuclear thermal energy and electricity proximate to a subset of U.S. NPPs to inform the industry of the potential opportunity; show examples and trade-off analyses of how U.S. LWR operators can access these markets, including storage and transportation of industrial products to their intended markets; and present a general analysis example for one industrial product (hydrogen) in one region (Minnesota area), including production, storage, and transportation, to show how nuclear-hybrid integrated energy systems (IESs) could access local markets and improve the profitability of an NPP.

03 NATURAL GAS↗

DOE OSTI2020

Update of ASHRAE Standard 140 Section 5.2 and Related Sections (BESTEST Building Thermal Fabric Test Cases)

This report documents new work intended to update the current building thermal fabric software-to-software comparative test specifications and example results of ANSI/ASHRAE Standard 140-2017, Sections 5.2.1, 5.2.2, 5.2.3, and related supporting sections. The Building Energy Simulation Test and Diagnostic Method (BESTEST) test specification and example results that provide the basis for these Standard 140 sections were originally published in 1995. The state of the art in building energy simulation modeling has advanced since then. Additionally, comments on the test specification over the years highlighted ambiguities, further necessitating the update to the original work. This new work was conducted for the U.S. Department of Energy (DOE) by Argonne National Laboratory (Argonne) and National Renewable Energy Laboratory (NREL), in collaboration with a working group of international experts associated with the American Society of Heating, Refrigerating, and Air-Conditioning Engineers (ASHRAE) Standing Standard Project Committee (SSPC) 140. SSPC 140 is responsible for ANSI/ASHRAE Standard 140. The new work, presented in this report, defined the test cases and specifications such that building energy simulation programs with time steps of one hour or less can perform the tests. Revisions to the test specification and update of example results follow the vetting process of iterative field trials established for previous BESTEST work that has been adapted for ASHRAE Standard 140.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Closed-Form Solutions for the Equations of Motion of the Heavy Symmetrical Top with One Point Fixed

The Equations of Motion (EOM) for the Heavy Symmetrical Top with One Point Fixed are highly non-linear. The literature describes the numerical methods that are used to resolve this Classical system including modern tools i.e. the Runge-Kutta Fourth Order method. It is more difficult to derivate closed-form solutions for the EOM and as mentioned in the literature it is not always possible to find the close-form solution for all the EOM. Fortunately, there are a few examples available that will serve as a guide to move further on in this topic. It is the purpose of this paper to find a methodology that will produce the solutions for a given subset of EOM that fulfill certain requisites. The report is organized as follows: it starts with a very short summary of the literature available on this topic and quickly follows into the derivation of the EOM using the Euler-Lagrange method. The Routhian will be used to reduce the size of the expression. It continues with the formulation of the Classical cubic function (f(u)) through a novel process. The roots of f(u) are of the outmost importance to be able to find the EOM closed-form solution, and once the final roots are selected the general method that will produce the closed-form solutions is presented. Two sets of examples are included to show the validity of the process and comparisons of the results from the closed-form solutions vs. the numerical results for these examples are shown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Connected Communities: A Multi-Building Energy Management Approach

Connected Communities (CCs) are collections of buildings and distributed energy resources (DERs) that incorporate integrated energy management strategies at the multi-building scale. Based on the research conducted for this report, RMI and NREL have identified examples of CCs that are enabling increasingly integrated solutions, sharing resources among buildings, and providing services back to the grid. As demonstrated by these examples, CCs can provide real and scalable solutions to mitigate energy costs, enable more flexibility in grid operations, and offer choices in meeting greenhouse gas (GHG) emissions goals. Nationwide examples of these solutions are included in the appendix of this report. In order to understand the most promising practices for the design, operation, and business models associated with CCs, a search was performed to create a nationwide inventory of CCs and multiple stakeholder interviews were conducted. Based on that research, this paper explores the many factors that influence the development and operation of CCs and evaluates their potential value.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Sierra/SolidMechanics 4.58 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↗

DOE OSTI2020

Calculation Of The First Moment Of Energy Using D-T Reactivity Formalisms Under The Maxwell-Boltzmann Distribution--Part II

Nuclear fusion science is an example of a scientific field with a rich history of expert involvement and scientific publications, which together, form an expert-knowledge base. One example of a nuclear fusion formalism is the utilization of published reaction rates from a variety of authors. Investigators for Deuterium- Tritium (D-T) ion fusion can choose from using frequently cited methods: the Bosch and Hal reactivity, thermonuclear reaction rates from Caughlan and Fowler, and the reactivity evaluation from Miley, Towner & Ivich which forms the basis of the Naval Research Lab (NRL) formulary. There are other choices available. Each of the reactivity formulations considered here, are based upon the Maxwell-Boltzmann velocity distribution for D-T fusion ion reactants. Numerical methods for computer codes simulating hot, energetic plasmas, include tabulations of the reactivity, and the first moment of energy. This report continues the step toward building understanding of nuclear fusion reactivity formalisms. It is part of a series of reports with the same goal, [5-10] and is the continuation of the Part I paper for defining the mathematical relationship of the first moment of D-T fusion ion kinetic energy, <$E$>, with the fusion cross-section, fusion reactivity and its derivative with ion-temperature. In Part I, three variants of the first moment <$E$> were analytically developed and explored: 1) constant cross-section, 2) a normalized first moment, and 3) a particular function of the first moment from Brysk. In Part II, attention is given to the definition of <$K$>, originally described as a ratio of moments from Brysk, and its relationship to the first moment definitions from Part I. One measure of the progress made in these documents is the identification that Brysk’s ratio of the second moment to the first moment ratio, <$K$>, does not correspond to his provided solution of the first moment of energy. Another measure of (our) progress from this work is the comparison of first moment variants. That comparison includes confirming the importance of cross sections defined in terms of energy. The analytical relationships we have developed among important physics quantities are useful tools in validation and verification (V&V). For example, we can calculate the kinetic energy as a mean or as a first moment, or as a function of the first moment. These analytically-determined values can be compared directly with numerically-determined values, supplied to the authors, representing <$E$>.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Sierra/SolidMechanics 5.0 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↗

DOE OSTI2021

Assessment of MOOSE-Based Tools for Calculating Radial Core Expansion

Radial core expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. An inherently safe reactor design takes advantage of negative reactivity feedback in accident scenarios by utilizing a core restraint system which produces a bowed shape that allows for radial expansion of the fuel regions. Detailed modeling and simulation of core radial expansion itself as well as subsequent reactivity feedback is a challenging task involving contact of many fuel assembly elements and physics feedback from neutronics, thermal hydraulics, and thermal mechanical response. A variety of physics codes have been developed to model aspects of radial core expansion but in general invoke geometrical or physics approximations. No code system currently exists which tightly and robustly couples these physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A high-fidelity code will also be used to benchmark existing lower fidelity, faster running models to understand their benefits, limitations, and range of applications. A code development path using MOOSE-based tools is proposed in order to leverage the detailed geometry capabilities and natural tight coupling and robustness of MOOSE-based applications for modeling this complex phenomena. While simulation of the full phenomenon involves several physics, an assessment has been initiated on the capabilities and readiness of the currently available Tensor Mechanics module within MOOSE for calculation of the structural mechanical responses which occur within the reactor core. This report focuses on modeling the force-deformation response which mimics the physics of a duct contact deformation, as well as differential thermal expansion which produces a thermal bowed shaped for the fuel assemblies in a core. Simple examples were initially performed such as simple supported beam bending under load. The complexity of examples was progressively increased to better mimic the duct behavior by including a differential thermal example and inclusion of hexagonal cross-sections in the geometry. Further assessment of the structural mechanical response simulation capability is still required for modeling duct contact interactions and irradiation creep and swelling. Companion thermal hydraulic and neutronics assessments will also be required; these activities are planned for future years. Finally, integration of the multiple physics components through MOOSE is required to predict the core radial expansion and subsequent feedback effects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

An Overview of Policies Influencing Air Pollution from the Electricity Sector in South Asia

The electricity sector is a substantial source of air pollution and associated health problems in South Asia and elsewhere. Fossil-fueled power plants emit a wide variety of harmful pollutants. Those with the greatest health impacts are particulate matter and ozone. Once released into the atmosphere, there is no practical way to remove air pollutants, which means that policies designed to improve air quality have to limit the pollutants before release. However, tackling such pollution is challenging because developing economies also need to provide electricity as a basic necessity for their citizens and as an engine of economic growth. This report provides examples of policies impacting air pollution from the fossil-fuel electricity sector in the South Asian countries of Afghanistan, Bangladesh, Bhutan, India, the Maldives, Nepal, Pakistan, and Sri Lanka. Some of this information was difficult to locate, so this is not a comprehensive study, but rather an overview or "scan" of the sector that includes examples of (1) policies that directly regulate air quality by limiting emissions from specific point sources (by restricting operating hours, for instance), and (2) indirect policies that incentivize or disincentivize polluting activities, such as policies to encourage fuel switching, for example. The report shows (1) the great variation among the policy instruments used in each country, (2) that many countries, especially those that have a mismatch between seasonal demand and resource availability, could improve energy security and reduce air pollution through increased cross-border electricity trade, and (3) some countries have contradictory policies (promoting both coal and renewables, for instance).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Sierra/SolidMechanics 5.2 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↗

DOE OSTI2022

Sierra/SolidMechanics 5.4 Verification Tests Manual

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Sierra/SolidMechanics 5.6 Verification Tests Manual

Presented in this document is a small portion of the tests that exist in the Sierra / SolidMechanics (Sierra / SM) verfication 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 verfied or referenced as a compilation of example problems. Additional example problems are provided in the Sierra / SM Example Problems Manual. Note, many other verfication tests exist in the Sierra / SM test suite, but have not yet been included in this manual.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Primer for OTERR Core Reloading Optimization

OTERR (Optimization of Test Reactor Reloading) is a software tool which assists in finding optimal fuel assembly reloading patterns for nuclear reactors. It was created specifically to support the Versatile Test Reactor (VTR) program, but its functionality is general enough to be applied to most fast spectrum reactors which use hexagonal prismatic fuel elements. This document is meant to be a primer for new users of OTERR to walk through example workflows for core reloading optimization cases. Simple cases are followed step-by-step to discuss what needs to be done to complete a reloading optimization sequence. Note that the intent of this document is to provide practical examples for users to follow along with so they can quickly start using OTERR and then make changes to fit their own modeling needs. Detail is limited in terms of addressing additional features not used in these examples and especially lacking in discussion of theory used in the code. To better address these points, users are highly encouraged to refer to the OTERR User Manual and the OTERR Theory Manual.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Sierra/SolidMechanics 5.8 Verification Tests Manual

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Continued Verification of MOOSE Structural Mechanics Tools for Modeling Core Bowing Phenomena in Fast Reactors

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY22, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21. Several benchmark verification examples were selected from the IAEA verification and validation report. These examples involve clusters of ducts representative of a sector of a hexagonal reactor core which bow into each other and cause contact and load pad elevations, as well as single ducts subjected to irradiation fields undergoing swelling and subsequent bowing. The MOOSE-based results were compared to both IAEA benchmark participants’ results, analytic equations as available, and NUBOW-3D, a beam model code developed by Argonne National Laboratory. In every case, the MOOSE results agreed with other simulations results, providing additional verification basis of the tools for this particular physics application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Sierra/SolidMechanics 5.10 Verification Tests Manual

42 ENGINEERING↗