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At least 1,171 records · Page 65

Elucidating the Role of Interfacial Materials Properties in Microfluidic Packages

The purpose of this work was to discover a method to investigate the properties of interfaces as described by a numerical physical model. The model used was adopted from literature and applied to a commercially available multiphysics software package. By doing this the internal properties of simple structures could be elucidated and then readily applied to more complex structures such as valves and pumps in laminate microfluidic structures. A numerical finite element multi-scale model of a cohesive interface comprised of heterogeneous material properties was used to elucidate irreversible damage from applied strain energy. An unknown internal state variable was applied to characterize the damage process. Using a constrained blister test, this unknown internal state variable could be determined for an adherend/adhesive/adherend body. This is particularly interesting for laminate systems with microfluidic and microstructures contained within the body. A laminate structure was designed and fabricated that could accommodate a variety of binary systems joined using nearly any technique such as adhesive, welding (solvent, laser, ultrasonic, RF, etc.), or thermal. The adhesive method was the most successful and easy to implement but also one of the more difficult to understand, especially over long periods of time. Welding methods are meant to achieve a bond that is similar to bulk properties and so are easier to predict. However, methods of welding often produce defects in the bonds.. Examples of the test structures used to elucidate the internal properties of the model were shown and demonstrated. The real life examples used this research to improve upon current designs and aided in creating complex structures for sensor and other applications.

Edwards, Thayne L.↗

GOMA 6.0 - A Full-Newton Finite Element Program for Free and Moving Boundary Problems with Coupled Fluid/ Solid Momentum, Energy, Mass, and Chemical Species Transport: User’s Guide

Goma 6.0 is a finite element program which excels in analyses of multiphysical processes, particularly those involving the major branches of mechanics (viz. fluid/solid mechanics, energy transport and chemical species transport). Goma is based on a full-Newton-coupled algorithm which allows for simultaneous solution of the governing principles, making the code ideally suited for problems involving closely coupled bulk mechanics and interfacial phenomena. Example applications include, but are not limited to, coating and polymer processing flows, super-alloy processing, welding/soldering, electrochemical processes, and solid-network or solution film drying. This document serves as a user's guide and reference.

Schunk, Peter Randall↗

MOOSE Enhancements Towards Delivery of an Integrated Framework

Started in 2008, the Mulitphysics Object Oriented Simulation Environment (MOOSE) project delivers a comprehensive framework for development of parallel, multiphysics simulation tools. MOOSE provides an object-oriented interface that allows scientists and engineers to quickly and efficiently describe all aspects of a physical system relevant to numerical modeling. The MOOSE software development strategy has been quite successful: over thirty different MOOSE-based applications are under development both internally and outside the DOE complex, and over forty different external institutions have licensed MOOSE. Several NEAMS products have been built using MOOSE, including BISON (Williamson et. al., 2012), MARMOT (Tonks et. al., 2012), RELAP-7 (Zou et. al., 2013) and RAVEN (Rabiti, 2013).

99 GENERAL AND MISCELLANEOUS↗

Supporting 64-bit global indices in Epetra and other Trilinos packages :

The Trilinos Project is an effort to facilitate the design, development, integration and ongoing support of mathematical software libraries within an object-oriented framework. It is intended for large-scale, complex multiphysics engineering and scientific applications [2, 4, 3]. Epetra is one of its basic packages. It provides serial and parallel linear algebra capabilities. Before Trilinos version 11.0, released in 2012, Epetra used the C++ int data-type for storing global and local indices for degrees of freedom (DOFs). Since int is typically 32-bit, this limited the largest problem size to be smaller than approximately two billion DOFs. This was true even if a distributed memory machine could handle larger problems. We have added optional support for C++ long long data-type, which is at least 64-bit wide, for global indices. To save memory, maintain the speed of memory-bound operations, and reduce further changes to the code, the local indices are still 32-bit. We document the changes required to achieve this feature and how the new functionality can be used. We also report on the lessons learned in modifying a mature and popular package from various perspectives design goals, backward compatibility, engineering decisions, C++ language features, effects on existing users and other packages, and build integration.

Jhurani, Chetan↗

A coupled transport and solid mechanics formulation with improved reaction kinetics parameters for modeling oxidation and decomposition in a uranium hydride bed.

Modeling of reacting flows in porous media has become particularly important with the increased interest in hydrogen solid-storage beds. An advanced type of storage bed has been proposed that utilizes oxidation of uranium hydride to heat and decompose the hydride, releasing the hydrogen. To reduce the cost and time required to develop these systems experimentally, a valid computational model is required that simulates the reaction of uranium hydride and oxygen gas in a hydrogen storage bed using multiphysics finite element modeling. This SAND report discusses the advancements made in FY12 (since our last SAND report SAND2011-6939) to the model developed as a part of an ASC-P&EM project to address the shortcomings of the previous model. The model considers chemical reactions, heat transport, and mass transport within a hydride bed. Previously, the time-varying permeability and porosity were considered uniform. This led to discrepancies between the simulated results and experimental measurements. In this work, the effects of non-uniform changes in permeability and porosity due to phase and thermal expansion are accounted for. These expansions result in mechanical stresses that lead to bed deformation. To describe this, a simplified solid mechanics model for the local variation of permeability and porosity as a function of the local bed deformation is developed. By using this solid mechanics model, the agreement between our reacting bed model and the experimental data is improved. Additionally, more accurate uranium hydride oxidation kinetics parameters are obtained by fitting the experimental results from a pure uranium hydride oxidation measurement to the ones obtained from the coupled transport-solid mechanics model. Finally, the coupled transport-solid mechanics model governing equations and boundary conditions are summarized and recommendations are made for further development of ARIA and other Sandia codes in order for them to sufficiently implement the model.

Salloum, Maher N.↗

Computational Mechanics Research and Support for Aerodynamics and Hydraulics at TFHRC (Year 3 Quarter 2 Progress Report)

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne’s Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. The analysis methods employ well benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges — superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events — and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory, and coupling of CFD and CSM software to solve fluid structure interaction problems, primarily analysis of bridge cables in wind. This quarterly report documents technical progress on the project tasks for the period of January through March 2013.

Lottes, S. A.↗

Wind Tunnel Model of the Turner-Fairbank Highway Research Center Aerodynamics Laboratory [TFHRC Project Report]

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne’s Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. The analysis methods employ well benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. This report documents one of the tasks in this project. In this task, a detailed CFD model of the wind tunnel laboratory at TFHRC was built and tested to provide a means to assess the air flow uniformity provided by the tunnel to the test zone and assess room geometry effects. Considerable effort went into the construction and testing of the model and various submodels, such as the screens in the wind tunnel. The model is available for use in further studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Advanced Fuels Campaign: Light Water Reactor Accident Tolerant Fuel Performance Metrics

The safe, reliable and economic operation of the nation’s nuclear power reactor fleet has always been a top priority for the United States’ nuclear industry. As a result, continual improvement of technology, including advanced materials and nuclear fuels, remains central to industry’s success. Decades of research combined with continual operation have produced steady advancements in technology and yielded an extensive base of data, experience, and knowledge on light water reactor (LWR) fuel performance under both normal and accident conditions. In 2011, following the Great East Japan Earthquake, resulting tsunami, and subsequent damage to the Fukushima Daiichi nuclear power plant complex, enhancing the accident tolerance of LWRs became a topic of serious discussion. As a result of direction from the U.S. Congress, the U.S. Department of Energy Office of Nuclear Energy (DOE-NE) initiated an Accident Tolerant Fuel (ATF) Development program. The complex multiphysics behavior of LWR nuclear fuel makes defining specific material or design improvements difficult; as such, establishing qualitative attributes is critical to guide the design and development of fuels and cladding with enhanced accident tolerance. This report summarizes a common set of technical evaluation metrics to aid in the optimization and down selection of candidate designs. As used herein, “metrics” describe a set of technical bases by which multiple concepts can be fairly evaluated against a common baseline and against one another. Furthermore, this report describes a proposed technical evaluation methodology that can be applied to assess the ability of each concept to meet performance and safety goals relative to the current UO 2 – zirconium alloy system and relative to one another. The resultant ranked evaluation can then inform concept down-selection, such that the most promising accident tolerant fuel design option(s) can continue to be developed for lead test rod or lead test assembly insertion into a commercial reactor within the desired timeframe (by 2022).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Simulating High Flux Isotope Reactor Core Thermal-Hydraulics via Interdimensional Model Coupling

A coupled interdimensional model is presented for the simulation of the thermal-hydraulic characteristics of the High Flux Isotope Reactor core at Oak Ridge National Laboratory. The model consists of two domains a solid involute fuel plate and the surrounding liquid coolant channel. The fuel plate is modeled explicitly in three-dimensions. The coolant channel is approximated as a twodimensional slice oriented perpendicular to the fuel plate s surface. The two dimensionally-inconsistent domains are linked to one another via interdimensional model coupling mechanisms. The coupled model is presented as a simplified alternative to a fully explicit, fully three-dimensional model. Involute geometries were constructed in SolidWorks. Derivations of the involute construction equations are presented. Geometries were then imported into COMSOL Multiphysics for simulation and modeling. Both models are described in detail so as to highlight their respective attributes in the 3D model, the pursuit of an accurate, reliable, and complete solution; in the coupled model, the intent to simplify the modeling domain as much as possible without affecting significant alterations to the solution. The coupled model was created with the goal of permitting larger portions of the reactor core to be modeled at once without a significant sacrifice to solution integrity. As such, particular care is given to validating incorporated model simplifications. To the greatest extent possible, the decrease in solution time as well as computational cost are quantified versus the effects such gains have on the solution quality. A variant of the coupled model which sufficiently balances these three solution characteristics is presented alongside the more comprehensive 3D model for comparison and validation.

COMSOL HFIR LEU↗

A New On-the-Fly Sampling Method for Incoherent Inelastic Thermal Neutron Scattering Data in MCNP6

At thermal energies, the scattering of neutrons in a system is complicated by the comparable velocities of the neutron and target, resulting in competing upscattering and downscattering events. The neutron wavelength is also similar in size to the target's interatomic spacing making the scattering process a quantum mechanical problem. Because of the complicated nature of scattering at low energies, the thermal data files in ACE format used in continuous-energy Monte Carlo codes are quite large { on the order of megabytes for a single temperature and material. In this paper, a new storage and sampling method is introduced that is orders of magnitude less in size and is used to sample scattering parameters at any temperature on-the-fly. In addition to the reduction in storage, the need to pre-generate thermal scattering data tables at fine temperatures has been eliminated. This is advantageous for multiphysics simulations which may involve temperatures not known in advance. A new module was written for MCNP6 that bypasses the current S(α,β) table lookup in favor of the new format. The new on-the-fly sampling method was tested for graphite for two benchmark problems at ten temperatures: 1) an eigenvalue test with a fuel compact of uranium oxycarbide fuel homogenized into a graphite matrix, 2) a surface current test with a \broomstick" problem with a monoenergetic point source. The largest eigenvalue difference was 152pcm for T= 1200K. For the temperatures and incident energies chosen for the broomstick problem, the secondary neutron spectrum showed good agreement with the traditional S(α,β) sampling method. These preliminary results show that sampling thermal scattering data on-the-fly is a viable option to eliminate both the storage burden of keeping thermal data at discrete temperatures and the need to know temperatures before simulation runtime.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Evaluation of INL Supplied MOOSE/OSPREY Model: Modeling Water Adsorption on Type 3A Molecular Sieve

The purpose of this study was to evaluate Idaho National Lab’s Multiphysics Object-Oriented Simulation Environment (MOOSE) software in modeling the adsorption of water onto type 3A molecular sieve (3AMS). MOOSE can be thought-of as a computing framework within which applications modeling specific coupled-phenomena can be developed and run. The application titled Off-gas SeParation and REcoverY (OSPREY) has been developed to model gas sorption in packed columns. The sorbate breakthrough curve calculated by MOOSE/OSPREY was compared to results previously obtained in the deep bed hydration tests conducted at Oak Ridge National Laboratory. The coding framework permits selection of various options, when they exist, for modeling a process. For example, the OSPREY module includes options to model the adsorption equilibrium with a Langmuir model or a generalized statistical thermodynamic adsorption (GSTA) model. The vapor solid equilibria and the operating conditions of the process (e.g., gas phase concentration) are required to calculate the concentration gradient driving the mass transfer between phases. Both the Langmuir and GSTA models were tested in this evaluation. Input variables were either known from experimental conditions, or were available (e.g., density) or were estimated (e.g., thermal conductivity of sorbent) from the literature. Variables were considered independent of time, i.e., rather than having a mass transfer coefficient that varied with time or position in the bed, the parameter was set to remain constant. The calculated results did not coincide with data from laboratory tests. The model accurately estimated the number of bed volumes processed for the given operating parameters, but breakthrough times were not accurately predicted, varying 50% or more from the data. The shape of the breakthrough curves also differed from the experimental data, indicating a much wider sorption band. Model modifications are needed to improve its utility and predictive capability. Recommended improvements include: greater flexibility for input of mass transfer parameters, time-variable gas inlet concentration, direct output of loading and temperature profiles along the bed, and capability to conduct simulations of beds in series.

07 ISOTOPE AND RADIATION SOURCES↗

The RAJA Portability Layer: Overview and Status

As computer architectures become increasingly complex and diverse, application developers face difficult challenges to achieve high performance while maintaining code portability. The problem is especially acute for large ASC multiphysics codes. Efficient parallel execution often requires tuning algorithms and data access to match processor and memory system constraints. Changing compiler directives and parallel programming model constructs on thousands of individual loops in a large code is disruptive and unwieldy. RAJA is a programming approach that we have been developing at Lawrence Livermore National Laboratory to encapsulate platform-specific concerns, related to both hardware and parallel programming models. The RAJA abstraction layer simplifies porting C/C++ codes to various programming models and architectures by reducing effort and developer disruption. In this report, we motivate and describe key aspects of RAJA. We also present a preliminary assessment of RAJA based on exploration in three ASC hydrodynamics codes at LLNL, which was one part of a three-part ASC Level 2 milestone, completed in September 2014.

97 MATHEMATICS AND COMPUTING↗

Off-diagonal Jacobian support for Nodal BCs

In this brief note, we describe the implementation of o-diagonal Jacobian computations for nodal boundary conditions in the Multiphysics Object Oriented Simulation Environment (MOOSE) framework. There are presently a number of applications based on the MOOSE framework that solve complicated physical systems of partial dierential equations whose boundary conditions are often highly nonlinear. Accurately computing the on- and o-diagonal Jacobian and preconditioner entries associated to these constraints is crucial for enabling ecient numerical solvers in these applications. Two key ingredients are required for properly specifying the Jacobian contributions of nonlinear nodal boundary conditions in MOOSE and nite element codes in general: 1. The ability to zero out entire Jacobian matrix rows after \normal" assembly has taken place, and eciently replace the contents of those rows with the contributions associ- ated to the nodal boundary conditions. 2. An interface for allowing users to specify both the residual and Jacobian contributions associated to their nonlinear boundary condition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An Update on Improvements to NiCE Support for RELAP-7

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is a framework that facilitates the development of applications that rely on finite-element analysis to solve a coupled, nonlinear system of partial differential equations. RELAP-7 represents an update to the venerable RELAP-5 simulator that is built upon this framework and attempts to model the balance-of-plant concerns in a full nuclear plant. This report details the continued support and integration of RELAP-7 and the NEAMS Integrated Computational Environment (NiCE). RELAP-7 is fully supported by the NiCE due to on-going work to tightly integrate NiCE with the MOOSE framework, and subsequently the applications built upon it. NiCE development throughout the first quarter of FY15 has focused on improvements, bug fixes, and feature additions to existing MOOSE-based application support. Specifically, this report will focus on improvements to the NiCE MOOSE Model Builder, the MOOSE application job launcher, and the 3D Nuclear Plant Viewer. This report also includes a comprehensive tutorial that guides RELAP-7 users through the basic NiCE workflow: from input generation and 3D Plant modeling, to massively parallel job launch and post-simulation data visualization.

97 MATHEMATICS AND COMPUTING↗

Assessment of MARMOT: A Mesoscale Fuel Performance Code

MARMOT is the mesoscale fuel performance code under development as part of the US DOE Nuclear Energy Advanced Modeling and Simulation Program. In this report, we provide a high level summary of MARMOT, its capabilities, and its current state of validation. The purpose of MARMOT is to predict the coevolution of microstructure and material properties of nuclear fuel and cladding. It accomplished this using the phase field method coupled to solid mechanics and heat conduction. MARMOT is based on the Multiphysics Object-Oriented Simulation Environment (MOOSE), and much of its basic capability in the areas of the phase field method, mechanics, and heat conduction come directly from MOOSE modules. However, additional capability specific to fuel and cladding is available in MARMOT. While some validation of MARMOT has been completed in the areas of fission gas behavior and grain growth, much more validation needs to be conducted. However, new mesoscale data needs to be obtained in order to complete this validation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An Update on NiCE Support for BISON

The Nuclear Energy Advanced Modeling and Simulation program (NEAMS) from the Department of Energy s Office of Nuclear Energy has funded the development of a modeling and simulation workflow environment to support the various codes in its nuclear energy scientific computing toolkit. This NEAMS Integrated Computational Environment (NiCE) provides extensible tools and services that enable efficient code execution, input generation, pre-processing visualizations, and post-simulation data analysis and visualization for a large portion of the NEAMS Toolkit. A strong focus for the NiCE development team throughout FY 2015 has been support for the Multiphysics Object Oriented Simulation Environment (MOOSE) and the NEAMS nuclear fuel performance modeling application built on that environment, BISON. There is a strong desire in the program to enable and facilitate the use of BISON throughout nuclear energy research and industry. A primary result of this desire is the need for strong support for BISON in NiCE. This report will detail improvements to NiCE support for BISON. We will present a new and improved interface for interacting with BISON simulations in a variety of ways: (1) improved input model generation, (2) embedded mesh and solution data visualizations, and (3) local and remote BISON simulation launch. We will also show how NiCE has been extended to provide support for BISON code development.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SHARP pre-release v1.0 - Current Status and Documentation

The NEAMS Reactor Product Line effort aims to develop an integrated multiphysics simulation capability for the design and analysis of future generations of nuclear power plants. The Reactor Product Line code suite’s multi-resolution hierarchy is being designed to ultimately span the full range of length and time scales present in relevant reactor design and safety analyses, as well as scale from desktop to petaflop computing platforms. In this report, building on a several previous report issued in September 2014, we describe our continued efforts to integrate thermal/hydraulics, neutronics, and structural mechanics modeling codes to perform coupled analysis of a representative fast sodium-cooled reactor core in preparation for a unified release of the toolkit. The work reported in the current document covers the software engineering aspects of managing the entire stack of components in the SHARP toolkit and the continuous integration efforts ongoing to prepare a release candidate for interested reactor analysis users. Here we report on the continued integration effort of PROTEUS/Nek5000 and Diablo into the NEAMS framework and the software processes that enable users to utilize the capabilities without losing scientific productivity. Due to the complexity of the individual modules and their necessary/optional dependency library chain, we focus on the configuration and build aspects for the SHARP toolkit, which includes capability to autodownload dependencies and configure/install with optimal flags in an architecture-aware fashion. Such complexity is untenable without strong software engineering processes such as source management, source control, change reviews, unit tests, integration tests and continuous test suites. Details on these processes are provided in the report as a building step for a SHARP user guide that will accompany the first release, expected by Mar 2016.

Mahadevan, Vijay S.↗

Supplying materials needed for grain growth characterizations of nano-grained UO 2

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructure based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize our preliminary synchrotron radiation experiments at APS to determine the grain size of nanograin UO 2 . The methodology and experimental setup developed in this experiment can directly apply to the proposed in-situ grain growth measurements. The investigation of the grain growth kinetics was conducted based on isothermal annealing and grain growth characterization as functions of duration and temperature. The kinetic parameters such as activation energy for grain growth for UO 2 with different stoichiometry are obtained and compared with molecular dynamics (MD) simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗