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At least 577 records · Page 32

Computations of Wall Distances Based on Differential Equations

The use of differential equations such as Eikonal, Hamilton-Jacobi and Poisson for the economical calculation of the nearest wall distance d, which is needed by some turbulence models, is explored. Modifications that could palliate some turbulence-modeling anomalies are also discussed. Economy is of especial value for deforming/adaptive grid problems. For these, ideally, d is repeatedly computed. It is shown that the Eikonal and Hamilton-Jacobi equations can be easy to implement when written in implicit (or iterated) advection and advection-diffusion equation analogous forms, respectively. These, like the Poisson Laplacian term, are commonly occurring in CFD solvers, allowing the re-use of efficient algorithms and code components. The use of the NASA CFL3D CFD program to solve the implicit Eikonal and Hamilton-Jacobi equations is explored. The re-formulated d equations are easy to implement, and are found to have robust convergence. For accurate Eikonal solutions, upwind metric differences are required. The Poisson approach is also found effective, and easiest to implement. Modified distances are not found to affect global outputs such as lift and drag significantly, at least in common situations such as airfoil flows.

Tucker, Paul G.↗

Error Estimate of the Ares I Vehicle Longitudinal Aerodynamic Characteristics Based on Turbulent Navier-Stokes Analysis

Numerical predictions of the longitudinal aerodynamic characteristics for the Ares I class of vehicles, along with the associated error estimate derived from an iterative convergence grid refinement, are presented. Computational results are based on the unstructured grid, Reynolds-averaged Navier-Stokes flow solver USM3D, with an assumption that the flow is fully turbulent over the entire vehicle. This effort was designed to complement the prior computational activities conducted over the past five years in support of the Ares I Project with the emphasis on the vehicle s last design cycle designated as the A106 configuration. Due to a lack of flight data for this particular design s outer mold line, the initial vehicle s aerodynamic predictions and the associated error estimates were first assessed and validated against the available experimental data at representative wind tunnel flow conditions pertinent to the ascent phase of the trajectory without including any propulsion effects. Subsequently, the established procedures were then applied to obtain the longitudinal aerodynamic predictions at the selected flight flow conditions. Sample computed results and the correlations with the experimental measurements are presented. In addition, the present analysis includes the relevant data to highlight the balance between the prediction accuracy against the grid size and, thus, the corresponding computer resource requirements for the computations at both wind tunnel and flight flow conditions. NOTE: Some details have been removed from selected plots and figures in compliance with the sensitive but unclassified (SBU) restrictions. However, the content still conveys the merits of the technical approach and the relevant results.

Aerodynamic characteristics↗

A Generalized Perturbation Theory Solver In Rattlesnake Based On PETSc With Application To TREAT Steady State Uncertainty Quantification

Rattlesnake and MAMMOTH are the designated TREAT analysis tools currently being developed at the Idaho National Laboratory. Concurrent with development of the multi-physics, multi-scale capabilities, sensitivity analysis and uncertainty quantification (SA/UQ) capabilities are required for predicitive modeling of the TREAT reactor. For steady-state SA/UQ, that is essential for setting initial conditions for the transients, generalized perturbation theory (GPT) will be used. This work describes the implementation of a PETSc based solver for the generalized adjoint equations that constitute a inhomogeneous, rank deficient problem. The standard approach is to use an outer iteration strategy with repeated removal of the fundamental mode contamination. The described GPT algorithm directly solves the GPT equations without the need of an outer iteration procedure by using Krylov subspaces that are orthogonal to the operator’s nullspace. Three test problems are solved and provide sufficient verification for the Rattlesnake’s GPT capability. We conclude with a preliminary example evaluating the impact of the Boron distribution in the TREAT reactor using perturbation theory.

97 MATHEMATICS AND COMPUTING↗

Distributed Parareal in Time with Adaptive Coarse Solver for Large Scale Power System Simulations

This paper describes a distributed Parareal in time algorithm with the adaptive coarse solver. In the distributed algorithm, the propagation of a coarse solution is distributed among processors in addition to the fine solution propagation. In the adaptive coarse solver the complexity of the model is changed based on the size of generator rotor angle deviation. In addition, non-iterative approach to model a ZIP load is presented. The proposed method is tested on the large-scale 5617-machine 70285-bus Eastern Interconnection system.

Osipov, Denis↗

Numerical analysis of modified Central Solenoid insert design

The United States ITER Project Office (USIPO) is responsible for fabrication of the Central Solenoid (CS) for ITER project. The ITER machine is currently under construction by seven parties in Cadarache, France. The CS Insert (CSI) project should provide a verification of the conductor performance in relevant conditions of temperature, field, currents and mechanical strain. The US IPO designed the CSI that will be tested at the Central Solenoid Model Coil (CSMC) Test Facility at JAEA, Naka. To validate the modified design we performed three-dimensional numerical simulations using coupled solver for simultaneous structural, thermal and electromagnetic analysis. Thermal and electromagnetic simulations supported structural calculations providing necessary loads and strains. According to current analysis design of the modified coil satisfies ITER magnet structural design criteria for the following conditions: (1) room temperature, no current, (2) temperature 4K, no current, (3) temperature 4K, current 60 kA direct charge, and (4) temperature 4K, current 60 kA reverse charge. Fatigue life assessment analysis is performed for the alternating conditions of: temperature 4K, no current, and temperature 4K, current 45 kA direct charge. Results of fatigue analysis show that parts of the coil assembly can be qualified for up to 1 million cycles. Distributions of the Current Sharing Temperature (TCS) in the superconductor were obtained from numerical results using parameterization of the critical surface in the form similar to that proposed for ITER. Lastly, special ADPL scripts were developed for ANSYS allowing one-dimensional representation of TCS along the cable, as well as three-dimensional fields of TCS in superconductor material. Published by Elsevier B.V.

42 ENGINEERING↗

The semi-discrete Galerkin finite element modelling of compressible viscous flow past an airfoil

A method is developed to solve the two-dimensional, steady, compressible, turbulent boundary-layer equations and is coupled to an existing Euler solver for attached transonic airfoil analysis problems. The boundary-layer formulation utilizes the semi-discrete Galerkin (SDG) method to model the spatial variable normal to the surface with linear finite elements and the time-like variable with finite differences. A Dorodnitsyn transformed system of equations is used to bound the infinite spatial domain thereby permitting the use of a uniform finite element grid which provides high resolution near the wall and automatically follows boundary-layer growth. The second-order accurate Crank-Nicholson scheme is applied along with a linearization method to take advantage of the parabolic nature of the boundary-layer equations and generate a non-iterative marching routine. The SDG code can be applied to any smoothly-connected airfoil shape without modification and can be coupled to any inviscid flow solver. In this analysis, a direct viscous-inviscid interaction is accomplished between the Euler and boundary-layer codes, through the application of a transpiration velocity boundary condition. Results are presented for compressible turbulent flow past NACA 0012 and RAE 2822 airfoils at various freestream Mach numbers, Reynolds numbers, and angles of attack. All results show good agreement with experiment, and the coupled code proved to be a computationally-efficient and accurate airfoil analysis tool.

Meade, Andrew J., Jr.↗

A computationally efficient P 1 radiation model for modern combustion systems utilizing pre-conditioned conjugate gradient methods

The iterative convergence of the P 1 radiation model can be slow in optically thin scenarios when employing classical iterative methods. In order to remedy this shortcoming, an in-house P 1 radiation model was interfaced with high performance, scalable, linear solver libraries. Next, the accuracies of P 1 radiation model calculations was assessed by comparing its predictions against discrete ordinates (DO) model calculations for prototypical problems representative of modern combustion systems. Corresponding benchmark results were also included for comparison. Utilizing Pre-Conditioners (PC) to the Conjugate Gradients (CG) method, the convergence time of the P 1 radiation model reduced by a factor of 30 for modest problem sizes and a factor of 70 for larger sized problems when compared against classical Gauss Seidel sweeps. Additionally, PC provided 50% computational savings compared to employing CG in a standalone mode. The P 1 model calculation times were about 25–30% of the DO model calculation time. The time to solution also scaled linearly with an increase in problem size. The weighted sum of gray gases model employed in this study in conjunction with the P 1 model provided good agreement against benchmark data with L 2 error norms (defined relative to corresponding DO calculations) improving when isotropic intensities were prevalent.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Transient Multi-Level method for Monte Carlo reactor statics calculations

The Transient Multi-Level (TML) method is applied to a time-dependent Monte Carlo transport solver to offload some of the computational burden of the expensive Monte Carlo solve to lower-order Coarse Mesh Finite Difference (CMFD) and Exact Point Kinetics Equations (EPKE) solvers via factorization of the neutron flux at the transport and CMFD levels using the Predictor Corrector Quasi-Static Method (PCQM). The Monte Carlo transient is solved by a modified fission source iteration scheme that introduces a single transient source bank. The method is implemented in the production-level Monte Carlo code, Shift, and verified with prescribed reactivity ramps from the two-dimensional version of the C5G7-TD reactor benchmark. The results show that, as compared to other quasi-static methods, the TML reduces the stochastic noise inherent to the transient Monte Carlo solver by factors of ~2 to 6 for various norm comparisons of the reactor power amplitude. Finally, the TML additionally reduces the number of Monte Carlo evaluations needed to simulate the transient, leading to roughly an order of magnitude improvement in CPU time relative to the standard PCQM for the problems tested.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A Weighted Least-Squares Transport Equation Compatible with Source Iteration and Voids

We present that second-order forms of the transport equation allow the use of continuous finite elements (CFEMs). This can be desired in multiphysics calculations where other physics require CFEM discretizations. Second-order transport operators are generally self-adjoint, yielding symmetric positive-definite (SPD) matrices, which allow the use of efficient linear algebra solvers with an enormous advantage in memory usage. Least-squares (LS) forms of the transport equation can circumvent the void problems of other second-order forms but are almost always nonconservative. Additionally, the standard LS form is not compatible with discrete ordinates method (SN) iterative solution techniques such as source iteration. A new form of the LS transport equation has recently been developed that is compatible with voids and standard SN iterative solution techniques. Performing nonlinear diffusion acceleration (NDA) using an independently differenced low-order equation enforces conservation for the whole system and makes this equation suitable for reactor physics calculations. In this context, “independent” means that both the transport and low-order solutions converge to the same scalar flux and current as the spatial mesh is refined, but for a given mesh, the solutions are not necessarily equal. In this paper we show that introducing a weight function into this LS equation improves issues with causality and can render our equation equal to the self-adjoint angular flux (SAAF) equation. Causality is a principle of the transport equation that states that information travels only downstream along characteristics. This principle can be violated numerically. We show how to limit the weight function in voids and demonstrate the effect of this limit on accuracy. Using the C5G7 benchmark, we compare our method to the SAAF formulation with a void treatment (SAAFτ) that is not self-adjoint and has a nonsymmetric coefficient matrix. Finallyl, we show that the weighted LS equation with NDA gives acceptable accuracy relative to the SAAFτ equation while maintaining a SPD system matrix.

97 MATHEMATICS AND COMPUTING↗

Ifpack2 User's Guide 1.0

This is the definitive user manual for the I FPACK 2 package in the Trilinos project. I FPACK 2 pro- vides implementations of iterative algorithms (e.g., Jacobi, SOR, additive Schwarz) and processor- based incomplete factorizations. I FPACK 2 is part of the Trilinos T PETRA solver stack, is templated on index, scalar, and node types, and leverages node-level parallelism indirectly through its use of T PETRA kernels. I FPACK 2 can be used to solve to matrix systems with greater than 2 billion rows (using 64-bit indices). Any options not documented in this manual should be considered strictly experimental .

97 MATHEMATICS AND COMPUTING↗

NRC Multiphysics Analysis Capability Deployment FY21: Part 3

This report details the progress and activities of Idaho National Laboratory (INL) on the Nuclear Regulatory Commission (NRC) project “Development and Modeling Support for Advanced Non-Light Water Reactors.” The deliverables completed for this report are: Deliverable 1c: the capability to model gas mixtures was added to Pronghorn. A test problem mimicking the conditions achieved in a depressurized loss of forced cooling (DLOFC) event was solved with both RELAP-5 and Pronghorn. Pronghorn employed a finite vol ume method with the Kurganov-Tadmor discretization. The comparison between the mass fraction spatial profiles computed with RELAP-5 and Pronghorn clearly shows the presence of numerical artifacts (i.e., overly diffusive behavior at low Mach numbers). We confirmed that the problem disappears at higher Mach numbers. We recommend future work on the implementation of a low Mach finite volume formulation to better treat low Mach number problems. Deliverable 2a: we demonstrated two approaches to model the radiation/conduction/natural convection heat transfer across a stagnant gas for the PBMR-400 design using Pronghorn. The first approach is based on the net radiation method, which relies on the computation of view factors with the Multiphysics Object-Oriented Simulation Environment (MOOSE) ray tracing capability. The second method is a traditional thermal resistance approach. The test problems include both 2D and 3D geometries. In all cases, the results show very good agreement during a DLOFC transient. This confirms that the faster thermal resistance method produces solutions that are equivalent to the net radiation method for this geometry. Deliverable 3d: we demonstrated the use of the advection kernel for the delayed neutron precursor equation in Griffin with a 2D MSFR model. The results appear physical but further verification is recommended. We also recommend the addition of conjugate heat transfer to compute the temperatures and model the thermomechanic behavior of the reflectors and other structures. Significant memory and performance issues were encountered in the 3D axisymmetric model. Future work is recommended in this area. Task 8g: this task allows multidimensional MOOSE applications to be coupled to system codes (RELAP-7 and SAM). We implemented a faster multiphysics iteration coupling algorithm, which provides an overall 6× acceleration of the 3D-1D coupling of the core multidi- mensional fluid flow solver and the 1D primary and secondary loop model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Improving the convergence rate of parabolic ADI methods

The rate of convergence to steady state of parabolic Alternating Direction Implicit (ADI) solvers is analyzed in terms of the L(2)-norms of the residuals. The analysis allows one to predict the number of iterations necessary for convergence as function of the Courant number, Lambda. A simple modification of existing ADI codes is devised. It improves the convergence rate substantially and is insensitive to the Courant number in a large range of Lambda.

Abarbanel, S. S.↗

Development of iterative techniques for the solution of unsteady compressible viscous flows

During the past two decades, there has been significant progress in the field of numerical simulation of unsteady compressible viscous flows. At present, a variety of solution techniques exist such as the transonic small disturbance analyses (TSD), transonic full potential equation-based methods, unsteady Euler solvers, and unsteady Navier-Stokes solvers. These advances have been made possible by developments in three areas: (1) improved numerical algorithms; (2) automation of body-fitted grid generation schemes; and (3) advanced computer architectures with vector processing and massively parallel processing features. In this work, the GMRES scheme has been considered as a candidate for acceleration of a Newton iteration time marching scheme for unsteady 2-D and 3-D compressible viscous flow calculation; from preliminary calculations, this will provide up to a 65 percent reduction in the computer time requirements over the existing class of explicit and implicit time marching schemes. The proposed method has ben tested on structured grids, but is flexible enough for extension to unstructured grids. The described scheme has been tested only on the current generation of vector processor architecture of the Cray Y/MP class, but should be suitable for adaptation to massively parallel machines.

Hixon, Duane↗

Network Community Detection on Small Quantum Computers

In recent years, a number of quantum computing devices with small numbers of qubits have become available. A hybrid quantum local search (QLS) approach that combines a classical machine and a small quantum device to solve problems of practical size is presented. Herein, the proposed approach is applied to the network community detection problem. QLS is hardware-agnostic and easily extendable to new quantum computing devices as they become available. It is demonstrated to solve the 2-community detection problem on graphs of sizes of up to 410 vertices using the 16-qubit IBM quantum computer and D-Wave 2000Q, and compare their performance with the optimal solutions. The results herein demonstrate that QLS performs similarly in terms of quality of the solution and the number of iterations to convergence on both types of quantum computers and it is capable of achieving results comparable to state-of-the-art solvers in terms of quality of the solution including reaching the optimal solutions.

97 MATHEMATICS AND COMPUTING↗

Improvements of the boundary projection acceleration technique applied to the discrete-ordinates transport solver in XYZ geometries

In this paper we discuss the latest upgrades of the Boundary Projection Acceleration (BPA) applied to the XYZ transport solver of APOLLO3, namely IDT. The acceleration method is a well-known effective technique for the speed-up of the source iterations of the discrete-ordinates method. The BPA in IDT has been improved in three aspects: the taking into account of the residue on boundary conditions as a boundary source for the acceleration problem, the extension of the method to higher order angular moments in the case of anisotropic scattering and, finally, the application of the method to the multigroup iterations for the acceleration of the fission source and k-effective. The spectrum of the method has been Fourier-analyzed to explore the effectiveness. The 3D mock-up geometry of the ZPPR is presented as final study to test the performances of the acceleration on a realistic whole-core 3D calculation. (authors)

97 MATHEMATICS AND COMPUTING↗

Solving security constrained optimal power flow problems by a structure exploiting interior point method

In this paper we present a new approach to solve the DC (n - 1) security constrained optimal power flow (SCOPF) problem by a structure exploiting interior point solver. Our approach is based on a reformulation of the linearised SCOPF model, in which most matrices that need to be factorized are constant. Hence, most factorizations and a large number of back-solve operations only need to be performed once. However, assembling the Schur complement matrix remains expensive in this scheme. To reduce the effort, we suggest using a preconditioned iterative method to solve the corresponding linear system. We suggest two main schemes to pick a good and robust preconditioner based on combining different “active” contingency scenarios of the SCOPF model. These new schemes are implemented within the object-oriented parallel solver (OOPS), a structure-exploiting primal-dual interior-point implementation. We give results on several SCOPF test problems. The largest example contains 500 buses. We compare the results from the original interior point method (IPM) implementation in OOPS and our new reformulation.

30 DIRECT ENERGY CONVERSION↗

Stage-parallel fully implicit Runge–Kutta solvers for discontinuous Galerkin fluid simulations

In this paper, we develop new techniques for solving the large, coupled linear systems that arise from fully implicit Runge–Kutta methods. This method makes use of the iterative preconditioned GMRES algorithm for solving the linear systems, which has seen success for fluid flow problems and discontinuous Galerkin discretizations. By transforming the resulting linear system of equations, one can obtain a method which is much less computationally expensive than the untransformed formulation, and which compares competitively with other time-integration schemes, such as diagonally implicit Runge–Kutta (DIRK) methods. We develop and test several ILU-based preconditioners effective for these large systems. We additionally employ a parallel-in-time strategy to compute the Runge–Kutta stages simultaneously. Numerical experiments are performed on the Navier–Stokes equations using Euler vortex and 2D and 3D NACA airfoil test cases in serial and in parallel settings. In conclusion, the fully implicit Radau IIA Runge–Kutta methods compare favorably with equal-order DIRK methods in terms of accuracy, number of GMRES iterations, number of matrix–vector multiplications, and wall-clock time, for a wide range of time steps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package

Integration of Shift-and-Invert Parallel spectral transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics package, SIESTA, is described. The effectiveness of the code is demonstrated on applications to polyethylene chains, boron nitride sheets, and bulk water clusters. For problems with the same number of orbitals, the performance of the SLEPc eigensolver depends on the sparsity of the matrices involved, favoring reduced dimensional systems such as polyethylene or boron nitride sheets in comparison to bulk systems like water clusters. For all problems investigated, performance of SIESTA-SIPs exceeds the performance of SIESTA with default solver (ScaLAPACK) at the larger number of cores and the larger number of orbitals. A method that improves the load-balance with each iteration in the self-consistency cycle by exploiting the emerging knowledge of the eigenvalue spectrum is demonstrated

ab initio↗