Specification of advanced safety modeling requirements (Rev. 0).

The U.S. Department of Energy's Global Nuclear Energy Partnership has lead to renewed interest in liquid-metal-cooled fast reactors for the purpose of closing the nuclear fuel cycle and making more efficient use of future repository capacity. However, the U.S. has not designed or constructed a fast reactor in nearly 30 years. Accurate, high-fidelity, whole-plant dynamics safety simulations will play a crucial role by providing confidence that component and system designs will satisfy established design limits and safety margins under a wide variety of operational, design basis, and beyond design basis transient conditions. Current modeling capabilities for fast reactor safety analyses have resulted from several hundred person-years of code development effort supported by experimental validation. The broad spectrum of mechanistic and phenomenological models that have been developed represent an enormous amount of institutional knowledge that needs to be maintained. Complicating this, the existing code architectures for safety modeling evolved from programming practices of the 1970s. This has lead to monolithic applications with interdependent data models which require significant knowledge of the complexities of the entire code in order for each component to be maintained. In order to develop an advanced fast reactor safety modeling capability, the limitations of the existing code architecture must be overcome while preserving the capabilities that already exist. To accomplish this, a set of advanced safety modeling requirements is defined, based on modern programming practices, that focuses on modular development within a flexible coupling framework. An approach for integrating the existing capabilities of the SAS4A/SASSYS-1 fast reactor safety analysis code into the SHARP framework is provided in order to preserve existing capabilities while providing a smooth transition to advanced modeling capabilities. In doing this, the advanced fast reactor safety models will target leadership-class computing architectures for massively-parallel high-fidelity computations while providing continued support for rapid prototyping using modest fidelity computations on multiple-core desktop platforms

Toward Interoperable Mesh, Geometry and Field Components for PDE Simulation Development

Mesh-based PDE simulation codes are becoming increasingly sophisticated and rely on advanced meshing and discretization tools. Unfortunately, it is still difficult to interchange or interoperate tools developed by different communities to experiment with various technologies or to develop new capabilities. To address these difficulties, we have developed component interfaces designed to support the information flow of mesh-based PDE simulations. We describe this information flow and discuss typical roles and services provided by the geometry, mesh, and field components of the simulation. Based on this delineation for the roles of each component, we give a high-level description of the abstract data model and set of interfaces developed by the Department of Energy's Interoperable Tools for Advanced Petascale Simulation (ITAPS) center. These common interfaces are critical to our interoperability goal, and we give examples of several services based upon these interfaces including mesh adaptation and mesh improvement

Status report on SHARP coupling framework.

This report presents the software engineering effort under way at ANL towards a comprehensive integrated computational framework (SHARP) for high fidelity simulations of sodium cooled fast reactors. The primary objective of this framework is to provide accurate and flexible analysis tools to nuclear reactor designers by simulating multiphysics phenomena happening in complex reactor geometries. Ideally, the coupling among different physics modules (such as neutronics, thermal-hydraulics, and structural mechanics) needs to be tight to preserve the accuracy achieved in each module. However, fast reactor cores in steady state mode represent a special case where weak coupling between neutronics and thermal-hydraulics is usually adequate. Our framework design allows for both options. Another requirement for SHARP framework has been to implement various coupling algorithms that are parallel and scalable to large scale since nuclear reactor core simulations are among the most memory and computationally intensive, requiring the use of leadership-class petascale platforms. This report details our progress toward achieving these goals. Specifically, we demonstrate coupling independently developed parallel codes in a manner that does not compromise performance or portability, while minimizing the impact on individual developers. This year, our focus has been on developing a lightweight and loosely coupled framework targeted at UNIC (our neutronics code) and Nek (our thermal hydraulics code). However, the framework design is not limited to just using these two codes

CFD validation in OECD/NEA t-junction benchmark.

When streams of rapidly moving flow merge in a T-junction, the potential arises for large oscillations at the scale of the diameter, D, with a period scaling as O(D/U), where U is the characteristic flow velocity. If the streams are of different temperatures, the oscillations result in experimental fluctuations (thermal striping) at the pipe wall in the outlet branch that can accelerate thermal-mechanical fatigue and ultimately cause pipe failure. The importance of this phenomenon has prompted the nuclear energy modeling and simulation community to establish a benchmark to test the ability of computational fluid dynamics (CFD) codes to predict thermal striping. The benchmark is based on thermal and velocity data measured in an experiment designed specifically for this purpose. Thermal striping is intrinsically unsteady and hence not accessible to steady state simulation approaches such as steady state Reynolds-averaged Navier-Stokes (RANS) models.1 Consequently, one must consider either unsteady RANS or large eddy simulation (LES). This report compares the results for three LES codes: Nek5000, developed at Argonne National Laboratory (USA), and Cabaret and Conv3D, developed at the Moscow Institute of Nuclear Energy Safety at (IBRAE) in Russia. Nek5000 is based on the spectral element method (SEM), which is a high-order weighted residual technique that combines the geometric flexibility of the finite element method (FEM) with the tensor-product efficiencies of spectral methods. Cabaret is a 'compact accurately boundary-adjusting high-resolution technique' for fluid dynamics simulation. The method is second-order accurate on nonuniform grids in space and time, and has a small dispersion error and computational stencil defined within one space-time cell. The scheme is equipped with a conservative nonlinear correction procedure based on the maximum principle. CONV3D is based on the immersed boundary method and is validated on a wide set of the experimental and benchmark data. The numerical scheme has a very small scheme diffusion and is the second and the first order accurate in space and time, correspondingly. We compare and contrast simulation results for three computational fluid dynamics codes CABARET, Conv3D, and Nek5000 for the T-junction thermal striping problem that was the focus of a recent OECD/NEA blind benchmark. The corresponding codes utilize finite-difference implicit large eddy simulation (ILES), finite-volume LES on fully staggered grids, and an LES spectral element method (SEM), respectively. The simulations results are in a good agreement with experimenatl data. We present results from a study of sensitivity to computational mesh and time integration interval, and discuss the next steps in the simulation of this problem

Preparation of a conjugation-ready thiol responsive molecular switch

In this work we synthesize molecular switches that are responsive to cysteine, homocysteine, and glutathione; three redox systems that make up the majority of the body's antioxidant defenses. Synthesized spiropyran isomers with conjugation-ready linkages showed good selectivity of response to these major antioxidant thiols over nucleophilic amino acids; however the position of the linking group can affect selectivity and reversibility of the switching response. An isomer with selectivity for cysteine against GSH and Hcy was identified