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Weak baselines and reporting biases lead to overoptimism in machine learning for fluid-related partial differential equations

One of the most promising applications of machine learning in computational physics is to accelerate the solution of partial differential equations (PDEs). The key objective of machine-learning-based PDE solvers is to output a sufficiently accurate solution faster than standard numerical methods, which are used as a baseline comparison. Here, we first perform a systematic review of the ML-for-PDE-solving literature. Out of all of the articles that report using ML to solve a fluid-related PDE and claim to outperform a standard numerical method, we determine that 79% (60/76) make a comparison with a weak baseline. Second, we find evidence that reporting biases are widespread, especially outcome reporting and publication biases. We conclude that ML-for-PDE-solving research is overoptimistic: weak baselines lead to overly positive results, while reporting biases lead to under-reporting of negative results. To a large extent, these issues seem to be caused by factors similar to those of past reproducibility crises: researcher degrees of freedom and a bias towards positive results. We call for bottom-up cultural changes to minimize biased reporting as well as top-down structural reforms to reduce perverse incentives for doing so.

97 MATHEMATICS AND COMPUTING↗

SAM User's Guide

The System Analysis Module (SAM) is a modern system analysis tool being developed at Argonne National Laboratory for advanced non-LWR safety analysis. It aims to provide fast-running, whole-plant transient analyses capability with improved-fidelity for Sodium-cooled Fast Reactors (SFR), Lead-cooled Fast Reactors (LFR), and Molten Salt Reactors (MSR) or Fluoride-cooled High-temperature Reactors (FHR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage the modern advanced software environments and numerical methods. This document provides a user’s guide, which will help users understand the input description and core capabilities of the SAM code. A brief overview of the code is presented, as well as how to obtain and run it. The input syntax for various parts of the code is provided. Additionally, a number of example problems, starting with simple unit component problems to problems with increasing complexity, are provided. Because the code is still under active development, this SAM User’s Guide will evolve with periodic updates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The Numerical Analysis of a Turbulent Compressible Jet

A numerical method to simulate high Reynolds number jet flows was formulated and applied to gain a better understanding of the flow physics. Large-eddy simulation was chosen as the most promising approach to model the turbulent structures due to its compromise between accuracy and computational expense. The filtered Navier-Stokes equations were developed including a total energy form of the energy equation. Subgrid scale models for the momentum and energy equations were adapted from compressible forms of Smagorinsky's original model. The effect of using disparate temporal and spatial accuracy in a numerical scheme was discovered through one-dimensional model problems and a new uniformly fourth-order accurate numerical method was developed. Results from two- and three-dimensional validation exercises show that the code accurately reproduces both viscous and inviscid flows. Numerous axisymmetric jet simulations were performed to investigate the effect of grid resolution, numerical scheme, exit boundary conditions and subgrid scale modeling on the solution and the results were used to guide the three-dimensional calculations. Three-dimensional calculations of a Mach 1.4 jet showed that this LES simulation accurately captures the physics of the turbulent flow. The agreement with experimental data was relatively good and is much better than results in the current literature. Turbulent intensities indicate that the turbulent structures at this level of modeling are not isotropic and this information could lend itself to the development of improved subgrid scale models for LES and turbulence models for RANS simulations. A two point correlation technique was used to quantify the turbulent structures. Two point space correlations were used to obtain a measure of the integral length scale, which proved to be approximately 1/2 D(sub j). Two point space-time correlations were used to obtain the convection velocity for the turbulent structures. This velocity ranged from 0.57 to 0.71 U(sub j).

DeBonis, James R.↗

Comparison of symbolic and numerical integration methods for an assumed-stress hybrid shell element

Hybrid shell elements have long been regarded with reserve by the commercial finite element developers despite the high degree of reliability and accuracy associated with such formulations. The fundamental reason is the inherent higher computational cost of the hybrid approach as compared to the displacement-based formulations. However, a noteworthy factor in favor of hybrid elements is that numerical integration to generate element matrices can be entirely avoided by the use of symbolic integration. In this paper, the use of the symbolic computational approach is presented for an assumed-stress hybrid shell element with drilling degrees of freedom and the significant time savings achieved is demonstrated through an example.

Rengarajan, Govind↗

Numerical investigation of separated transonic turbulent flows with a multiple-time-scale turbulence model

A numerical investigation of transonic turbulent flows separated by curvature and shock wave - boundary layer interaction is presented. The free stream Mach numbers considered are 0.4, 0.5, 0.6, 0.7, 0.8, 0.825, 0.85, 0.875, 0.90, and 0.925. In the numerical method, the conservation of mass equation is replaced by a pressure correction equation for compressible flows and thus incremental pressure is solved for instead of density. The turbulence is described by a multiple-time-scale turbulence model supplemented with a near-wall turbulence model. The present numerical results show that there exists a reversed flow region at all free stream Mach numbers considered whereas various k-epsilon turbulence models fail to predict such a reversed flow region at low free stream Mach numbers. The numerical results also show that the size of the reversed flow region grows extensively due to the shock wave - turbulent boundary layer interaction as the free stream Mach number is increased. These numerical results show that the turbulence model can resolve the turbulence field subjected to extra strains caused by the curvature and the shock wave - turbulent boundary layer interaction and that the numerical method yields a significantly accurate solution for the complex compressible turbulent flow.

Kim, S.-W.↗

Reynolds stress closure in jet flows using wave models

A wave model was developed for the two dimensional shear layer. This configuration is being used as a test case for the closure schemes. Numerical methods are under development to solve the nonseparable Rayleigh equation. A model problem is being used to assist in the algorithm development. An analytic solution of the Rayleigh equation for a basic elliptic flow was obtained. This will be used to verify the stability codes developed for arbitrary geometries. Other numerical methods for solving the Rayleigh equation based on the boundary element technique are being examined.

Morris, P. J.↗

Numerical simulation methods of incompressible flows and an application to the Space Shuttle main engine

This paper discusses incompressible Navier-Stokes solution methods with an emphasis on the pseudocompressibility method. A steady-state flow solver based on the pseudocompressibility approach is then described. This flow solver code has been used to analyze the internal flow in the Space Shuttle main engine hot-gas manifold. Salient features associated with this three-dimensional realistic flow simulation are discussed. Numerical solutions relevant to the current engine analysis and the redesign effort are discussed along with experimental results. This example demonstrates the potential of computational fluid dynamics as a design tool for aerospace applications.

Chang, J. L. C.↗

Numerical simulation methods of incompressible flows and an application to the space shuttle main engine

Incompressible Navier-Stokes solution methods are discussed with an emphasis on the pseudocompressibility method. A steady-state flow solver based on the pseudocompressibility approach is then described. This flow-solver code was used to analyze the internal flow in the Space Shuttle main engine hot-gas manifold. Salient features associated with this three-dimensional realistic flow simulation are discussed. Numerical solutions relevant to the current engine analysis and the redesign effort are discussed along with experimental results. This example demonstrates the potential of computational fluid dynamics as a design tool for aerospace applications.

Chang, J. L. C.↗

Modeling of Convective-Stratiform Precipitation Processes: Sensitivity to Partitioning Methods and Numerical Advection Schemes

Six different convective-stratiform separation techniques, including a new technique that utilizes the ratio of vertical and terminal velocities, are compared and evaluated using two-dimensional numerical simulations of a tropical [Tropical Ocean Global Atmosphere Coupled Ocean-Atmosphere Response Experiment (TOGA COARE)] and midlatitude continental [Preliminary Regional Experiment for STORM-Central (PRESTORM)] squall line. The simulations are made using two different numerical advection schemes: 4th order and positive definite advection. Comparisons are made in terms of rainfall, cloud coverage, mass fluxes, apparent heating and moistening, mean hydrometeor profiles, CFADs (Contoured Frequency with Altitude Diagrams), microphysics, and latent heating retrieval. Overall, it was found that the different separation techniques produced results that qualitatively agreed. However, the quantitative differences were significant. Observational comparisons were unable to conclusively evaluate the performance of the techniques. Latent heating retrieval was shown to be sensitive to the use of separation technique mainly due to the stratiform region for methods that found very little stratiform rain. The midlatitude PRESTORM simulation was found to be nearly invariant with respect to advection type for most quantities while for TOGA COARE fourth order advection produced numerous shallow convective cores and positive definite advection fewer cells that were both broader and deeper penetrating above the freezing level.

Lang, Steve↗

Navier-Stokes analysis of three-dimensional unsteady flows inside turbine stages

This study presents a numerical method for solving the 3D Navier-Stokes equations for unsteady, viscous flow through multiple turbomachinery blade rows. The method solves the fully 3D Navier-Stokes equations with an implicit scheme which is based on a control volume approach. A two-equation turbulence model with a low Reynolds number modification is employed. A third-order accurate upwinding scheme is used to approximate convection terms, while a second order accurate central difference scheme is used for the discretization of viscous terms. A second-order accurate scheme is employed for the temporal discretization. The numerical method is applied to study the unsteady flowfield of the High Pressure Fuel side Turbo-Pump (HPFTP) of the Space Shuttle Main Engine (SSME). The stage calculation is performed by coupling the stator and the rotor flowfields at each time step through an over-laid grid. Numerical results for the complete geometry with the vane trailing edge cutback are presented and compared with the available experimental data.

Hah, C.↗

Faster and More Accurate Transport Procedures for HZETRN

Several aspects of code verification are examined for HZETRN. First, a detailed derivation of the numerical marching algorithms is given. Next, a new numerical method for light particle transport is presented, and improvements to the heavy ion transport algorithm are discussed. A summary of various coding errors is also given, and the impact of these errors on exposure quantities is shown. Finally, a coupled convergence study is conducted. From this study, it is shown that past efforts in quantifying the numerical error in HZETRN were hindered by single precision calculations and computational resources. It is also determined that almost all of the discretization error in HZETRN is caused by charged target fragments below 50 AMeV. Total discretization errors are given for the old and new algorithms, and the improved accuracy of the new numerical methods is demonstrated. Run time comparisons are given for three applications in which HZETRN is commonly used. The new algorithms are found to be almost 100 times faster for solar particle event simulations and almost 10 times faster for galactic cosmic ray simulations.

Slaba, Tony C.↗

Evaluation of advanced materials through experimental mechanics and modelling

Composite materials have been frequently used in aerospace vehicles. Very often defects are inherited during the manufacture and damages are inherited during the construction and services. It becomes critical to understand the mechanical behavior of such composite structure before it can be further used. One good example of these composite structures is the cylindrical bottle of solid rocket motor case with accidental impact damages. Since the replacement of this cylindrical bottle is expensive, it is valuable to know how the damages affects the material, and how it can be repaired. To reach this goal, the damage must be characterized and the stress/strain field must be carefully analyzed. First the damage area, due to impact, is surveyed and identified with a shearography technique which uses the principle of speckle shearing interferometry to measure displacement gradient. Within the damage area of a composite laminate, such as the bottle of solid rocket motor case, all layers are considered to be degraded. Once a lamina being degraded the stiffness as well as strength will be drastically decreased. It becomes a critical area of failure to the whole bottle. And hence the stress/strain field within and around a damage should be accurately evaluated for failure prediction. To investigate the stress/strain field around damages a Hybrid-Numerical method which combines experimental measurement and finite element analysis is used. It is known the stress or strain at the singular point can not be accurately measured by an experimental technique. Nevertheless, if the location is far away from the singular spot, the displacement can be found accurately. Since it reflects the true displacement field locally regardless of the boundary conditions, it is an excellent input data for a finite element analysis to replace the usually assumed boundary conditions. Therefore, the Hybrid-Numerical method is chosen to avoid the difficulty and to take advantage of both experimental technique and finite element analysis. Experimentally, the digital image correlation technique is employed to measure the displacement field. It is done by comparing two digitized images, before and after loading. Numerically, the finite element program, ABAQUS (version 5.2), is used to analyze the stress and strain field. It takes advantage of the high speed and huge memory size of modern supercomputer, CRAY Y-MP, at NASA Marshall Space Flight Center.

Yang, Yii-Ching↗

Navier-Stokes analysis of three-dimensional flow and heat transfer inside turbine blade rows

A numerical method for solving the three-dimensional, Navier-Stokes equations for unsteady, viscous flow and heat transfer through multiple turbomachinery blade rows is presented. The method solves the fully three-dimensional Navier-Stokes equations with an implicit scheme which is based on a control volume approach. A two-equation turbulence model with a low Reynolds number modification is employed. A third-order accurate upwinding scheme is used to approximate convection terms while a second order accurate central difference scheme is used for the discretization of viscous terms. A second-order accurate scheme is employed for the temporal discretization. The numerical method is applied to study the unsteady flow and heat transfer field of the High Pressure Fuel side Turbo-Pump (HPFTP) of the Space Shuttle Main Engine (SSME). The stage calculation is performed by coupling the stator and the rotor flow fields at each time step through an over-laid grid. Numerical results for the complete geometry with the vane trailing edge cutback are presented and compared with the available experimental data.

Hah, C.↗

Theoretical and experimental engine-inlet flow fields for fighter forebodies

The capability of two numerical methods, one for transonic and one for supersonic flows, to predict the flow fields about representative fighter aircraft forebodies in the vicinity of the engine inlets was examined. The Mach number range covered was 0.9 to 2.5 and the angle-of-attack range was 0 deg to 25 deg. The computer progams that implement each of the numerical methods are described as to their features and usage, and results are compared with comprehensive wind tunnel data. Although both prediction methods were inviscid, results show that the aerodynamic effects of the forebody, with and without a wing, can be simulated fairly well. Futher work is needed to include the effects of viscosity, including vortex shedding.

Yaros, S. F.↗

Numerical Modeling of a Vortex Stabilized Arcjet

Arcjet thrusters are being actively considered for use in Earth orbit maneuvering applications. Experimental studies are currently the chief means of determining an optimal thruster configuration. Earlier numerical studies have failed to include all of the effects found in typical arcjets including complex geometries, viscosity, and swirling flow. Arcjet geometries are large area ratio converging nozzles with centerbodies in the subsonic portion of the nozzle. The nozzle walls serve as the anode while the centerbody functions as the cathode. Viscous effects are important because the Reynolds number, based on the throat radius, is typically less than 1,000. Experimental studies have shown that a swirl or circumferential velocity component stabilizes a constricted arc. This dissertation describes the equations governing flow through a constricted arcjet thruster. An assumption that the flowfield is in local thermodynamic equilibrium leads to a single fluid plasma temperature model. An order of magnitude analysis reveals the governing fluid mechanics equations are uncoupled from the electromagnetic field equations. A numerical method is developed to solve the governing fluid mechanics equations, the Thin Layer Navier-Stokes equations. A coordinate transformation is employed in deriving the governing equations to simplify the application of boundary conditions in complex geometries. An axisymmetric formulation is employed to include the swirl velocity component as well as the axial and radial velocity components. The numerical method is an implicit finite-volume technique and allows for large time steps to reach a converged steady-state solution. The inviscid fluxes are flux-split, and Gauss-Seidel line relaxation is used to accelerate convergence. Converging-diverging nozzles with exit-to-throat area ratios up to 100:1 and annular nozzles were examined. Quantities examined included Mach number and static wall pressure distributions, and oblique shock structures. As the level of swirl and viscosity in the flowfield increased the mass flow rate and thrust decreased. The technique was used to predict the flow through a typical arcjet thruster geometry. Results indicate swirl and viscosity play an important role in the complex geometry of an arcjet.

Pawlas, Gary E.↗

The axisymmetric jet counterflow problem

A numerical method for computing the flow field of an underexpanded axisymmetric supersonic jet flowing counter to a uniform supersonic stream is described. The strong shock waves and shear layers which occur in the flow are treated as normal and tangential discontinuities bounding regions of inviscid flow. Within the regions, the unsteady gasdynamic equations are solved in integral form on a moving computational mesh. As the numerical flow field evolves, the mesh is deformed according to the jump relations applied at the discontinuities, thus determining their positions as part of the solution. Also presented are computed results obtained for a wide range of jet total pressure. The standoff distances of the bow shock and jet shock are in good agreement with those measured experimentally, thus demonstrating the accuracy of the numerical method.

Schiff, L. B.↗

Efficient numerical treatment of periodic systems with application to stability problems

Two efficient numerical methods for dealing with the stability of linear periodic systems are presented. Both methods combine the use of multivariable Floquet-Liapunov theory with an efficient numerical scheme for computing the transition matrix at the end of one period. The numerical properties of these methods are illustrated by applying them to the simple parametric excitation problem of a fixed end column. The practical value of these methods is shown by applying them to some helicopter rotor blade aeroelastic and structural dynamics problems. It is concluded that these methods are numerically efficient, general and practical for dealing with the stability of large periodic systems.

Friedmann, P.↗

A new flux-conserving numerical scheme for the steady, incompressible Navier-Stokes equations

This paper is concerned with the continued development of a new numerical method, the space-time solution element (STS) method, for solving conservation laws. The present work focuses on the two-dimensional, steady, incompressible Navier-Stokes equations. Using first an integral approach, and then a differential approach, the discrete flux conservation equations presented in a recent paper are rederived. Here a simpler method for determining the flux expressions at cell interfaces is given; a systematic and rigorous derivation of the conditions used to simulate the differential form of the governing conservation law(s) is provided; necessary and sufficient conditions for a discrete approximation to satisfy a conservation law in E2 are derived; and an estimate of the local truncation error is given. A specific scheme is then constructed for the solution of the thin airfoil boundary layer problem. Numerical results are presented which demonstrate the ability of the scheme to accurately resolve the developing boundary layer and wake regions using grids which are much coarser than those employed by other numerical methods. It is shown that ten cells in the cross-stream direction are sufficient to accurately resolve the developing airfoil boundary layer.

Scott, James R.↗