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NASA NTRS1991

Acceleration of convergence by shifting the spectrum of implicit finite difference operators associated with the equations of gas dynamics

Eigensystem analysis techniques are applied to finite difference formulations of the Navier-Stokes equations in one dimension. Spectra of the resulting implicit difference operators are computed. The largest eigenvalues are calculated by using a combination of the Frechet derivative of the operators and Arnoldi's method. The accuracy of Arnoldi's method is tested by comparing the rate of convergence of the iterative method with the dominant eigenvalue of the original iteration matrix. On the basis of the pattern of eigenvalue distributions for various flow configurations, a shifting of the implicit operators in question is devised. This procedure has improved the rates of convergence of CFD codes by 20 - 50 percent.

Cheer, A.↗

NASA NTRS1989

Advances in upwind relaxation methods

Numerical techniques for solving the compressible Euler and Navier-Stokes equations are discussed with an emphasis on characteristic-based schemes. Two popular approaches, flux difference splitting and flux vector splitting, are described in one-dimensional Cartesian coordinates and then extended to three-dimensional generalized coordinates. A technique for increasing the spatial accuracy is presented, followed by a discussion of numerical dissipation mechanisms. An introduction to the use of implicit time integration schemes for accelerating the convergence rate to steady-state solutions including Newton's method, relaxation strategies, and approximate factorization techniques and their implementation on a vector processor concludes the chapter.

Walters, R. W.↗

NASA NTRS1991

An efficient solution technique for shockwave-boundary layer interactions with flow separation and slot suction effects

An efficient method for computing two-dimensional compressible Navier-Stokes flow fields is presented. The solution algorithm is a fully-implicit approximate factorization technique based on an unsymmetric line Gauss-Seidel splitting of the equation system Jacobian matrix. Convergence characteristics are improved by the addition of acceleration techniques based on Shamanskii's method for nonlinear equations and Broyden's quasi-Newton update. Characteristic-based differencing of the equations is provided by means of Van Leer's flux vector splitting. In this investigation, emphasis is placed on the fast and accurate computation of shock-wave-boundary layer interactions with and without slot suction effects. In the latter context, a set of numerical boundary conditions for simulating the transpiration flow in an open slot is devised. Both laminar and turbulent cases are considered, with turbulent closure provided by a modified Cebeci-Smith algebraic model. Comparisons with computational and experimental data sets are presented for a variety of interactions, and a fully-coupled simulation of a plenum chamber/inlet flowfield with shock interaction and suction is also shown and discussed.

Edwards, Jack R.↗

NASA NTRS1996

A Hybrid Boundary Element-Finite Volume Method for Unsteady Transonic Airfoil Flows

A hybrid boundary element finite volume method for unsteady transonic flow computation has been developed. In this method, the unsteady Euler equations in a moving frame of reference are solved in a small embedded domain (inner domain) around the airfoil using an implicit finite volume scheme. The unsteady full-potential equation, written in the same frame of reference and in the form of the Poisson equation. is solved in the outer domain using the integral equation boundary element method to provide the boundary conditions for the inner Euler domain. The solution procedure is a time-accurate stepping procedure, where the outer boundary conditions for the inner domain are updated using the integral equation -- boundary element solution over the outer domain. The method is applied to unsteady transonic flows around the NACA0012 airfoil undergoing pitching oscillation and ramp motion. The results are compared with those of an implicit Euler equation solver, which is used throughout a large computational domain, and experimental data.

Hu, Hong↗

NASA NTRS1994

Parallel implicit unstructured grid Euler solvers

A mesh-vertex finite volume scheme for solving the Euler equations on triangular unstructured meshes is implemented on an MIMD (multiple instruction/multiple data stream) parallel computer. An explicit four-stage Runge-Kutta scheme is used to solve two-dimensional flow problems. A family of implicit schemes is also developed to solve these problems, where the linear system that arises at each time step is solved by a preconditioned GMRES algorithm. Two partitioning strategies are employed, one that partitions triangles and the other that partitions vertices. The choice of the preconditioner in a distributed memory setting is discussed. All the methods are compared both in terms of elapsed times and convergence rates. It is shown that the implicit schemes offer adequate parallelism at the expense of minimal sequential overhead. The use of a global coarse grid to further minimize this overhead is also investigated. The schemes are implemented on a distributed memory parallel computer, the iPSC/860.

Venkatakrishnan, V.↗

DOE OSTI2024

Implicit neural representations for experimental steering of advanced experiments

Scattering measurements using electrons, neutrons, or photons are essential for obtaining microscopic insights into materials. However, limited facility availability and high-dimensional scattering data necessitate more efficient experimental steering techniques. Here, we report a machine learning method that guides scattering data collection and facilitates real-time estimation of model parameters, given a reliable forward model to simulate experimental signals. We employ implicit neural representations as efficient surrogates that link model parameters with simulated spectroscopies. This enables a Bayesian optimal experimental design framework to estimate the probability distributions of parameters from high-dimensional scattering data. We demonstrate the proposed method using inelastic neutron scattering with simulated and real experimental data, highlighting the method’s ability to provide real-time parameter estimation with quantified uncertainties and to deliver informed experimental guidance that reduces experimental time while maximizing scientific output. This approach paves the way for accelerated discoveries in condensed matter through scattering measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Semantic embedding for quantum algorithms

The study of classical algorithms is supported by an immense understructure, founded in logic, type, and category theory, that allows an algorithmist to reason about the sequential manipulation of data irrespective of a computation’s realizing dynamics. As quantum computing matures, a similar need has developed for an assurance of the correctness of high-level quantum algorithmic reasoning. Parallel to this need, many quantum algorithms have been unified and improved using quantum signal processing (QSP) and quantum singular value transformation (QSVT), which characterize the ability, by alternating circuit ansätze, to transform the singular values of sub-blocks of unitary matrices by polynomial functions. However, while the algebraic manipulation of polynomials is simple (e.g., compositions and products), the QSP/QSVT circuits realizing analogous manipulations of their embedded polynomials are non-obvious. This work constructs and characterizes the runtime and expressivity of QSP/QSVT protocols where circuit manipulation maps naturally to the algebraic manipulation of functional transforms (termed semantic embedding). In this way, QSP/QSVT can be treated and combined modularly, purely in terms of the functional transforms they embed, with key guarantees on the computability and modularity of the realizing circuits. We also identify existing quantum algorithms whose use of semantic embedding is implicit, spanning from distributed search to proofs of soundness in quantum cryptography. The methods used, based in category theory, establish a theory of semantically embeddable quantum algorithms, and provide a new role for QSP/QSVT in reducing sophisticated algorithmic problems to simpler algebraic ones.

Physics↗

DOE OSTI2025

Simulation of an inductively coupled plasma with a two-dimensional Darwin particle-in-cell code

A two-dimensional particle-in-cell code for the simulation of low-frequency electromagnetic processes in laboratory plasmas has been developed. The code uses the Darwin method omitting the electromagnetic wave propagation. The Darwin method separates the electric field into solenoidal and irrotational parts. The solenoidal electric field is calculated with a new algorithm based on the equation for the electric field vorticity. The system of linear equations in the new algorithm is readily solved using a standard iterative method. The irrotational electric field is the electrostatic field calculated with the direct implicit algorithm. The code is verified by reproducing the two-stream instability, electron electromagnetic waves, and shear Alfvén waves. The code is applied to simulate an inductively coupled plasma with the driving current flowing around the plasma region. In this simulation, a ring of dense plasma forms at the initial stage but then the density becomes maximal in the center and decays monotonically toward the walls. The skin effect is in the transitional mode between local and non-local, and the electron velocity distribution function is non-Maxwellian.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1982

A zonal approach to solution of the Euler equations

A technique for the solution of the one- and two-dimensional Euler equations in a partitioned flow field is presented. The field is divided into distinct 'zones', each of which is computed separately. An implicit boundary procedure based on the characteristic propagaion of information and flux splitting methods is applied at the zonal interfaces. Numerical results are presented for both quasi-one-dimensional nozzle flows with shock waves and the unsteady shock-tube problem. These calculations demonstrate the capability of shock propagation through arbitrarily located zonal boundaries in a stable, conservative, and accurate manner. Two-dimensional results include the zonal computation of flows over blunt bodies and airfoils.

Hessenius, K. A.↗

NASA NTRS1983

Viscous real gas flowfields about three dimensional configurations

Laminar, real gas hypersonic flowfields over a three dimensional configuration are computed using an unsteady, factored implicit scheme. Local chemical and thermodynamic properties are evaluated by an equilibrium composition method. Transport properties are obtained from individual species properties and application of a mixture rule. Numerical solutions are presented for an ideal gas and equilibrium air for free-stream Mach numbers of 13 and 15 and at various angles of attack. The effect of real gas is to decrease the shock-layer thickness resulting from decreased shock-layer temperatures and corresponding increased density. The combined effects of viscosity and real gas are to increase the subsonic layer near the wall.

Balakrishnan, A.↗

NASA NTRS1987

Comparative study of high-resolution shock-capturing schemes for a real gas

Recently developed second-order explicit shock-capturing methods, in conjunction with generalized flux-vector splittings, and a generalized approximate Riemann solver for a real gas are studied. The comparisons are made on different one-dimensional Riemann (shock-tube) problems for equilibrium air with various ranges of Mach numbers, densities and pressures. Six different Riemann problems are considered. These tests provide a check on the validity of the generalized formulas, since theoretical prediction of their properties appears to be difficult because of the non-analytical form of the state equation. The numerical results in the supersonic and low-hypersonic regimes indicate that these produce good shock-capturing capability and that the shock resolution is only slightly affected by the state equation of equilibrium air. The difference in shock resolution between the various methods varies slightly from one Riemann problem to the other, but the overall accuracy is very similar. For the one-dimensional case, the relative efficiency in terms of operation count for the different methods is within 30%. The main difference between the methods lies in their versatility in being extended to multidimensional problems with efficient implicit solution procedures.

Montagne, J.-L.↗

NASA NTRS1988

A diagonally inverted LU implicit multigrid scheme for the 3-D Navier-Stokes equations and a two equation model of turbulence

An LU implicit multigrid algorithm is developed to calculate 3-D compressible viscous flows. This scheme solves the full 3-D Reynolds-Averaged Navier-Stokes equation with a two-equation kappa-epsilon model of turbulence. The flow equations are integrated by an efficient, diagonally inverted, LU implicit multigrid scheme while the kappa-epsilon equations are solved, uncoupled from the flow equations, by a block LU implicit algorithm. The flow equations are solved within the framework of the multigrid method using a four-grid level W-cycle, while the kappa-epsilon equations are iterated only on the finest grid. This treatment of the Reynolds-Averaged Navier-Stokes equations proves to be an efficient method for calculating 3-D compressible viscous flows.

Yokota, Jeffrey W.↗

NASA NTRS1988

Comparative study of high-resolution shock-capturing schemes for a real gas

Recently developed second-order explicit shock-capturing methods, in conjunction with generalized flux-vector splittings, and a generalized approximate Riemann solver for a real gas are studied. The comparisons are made on different one-dimensional Riemann (shock-tube) problems for equilibrium air with various ranges of Mach numbers, densities and pressures. Six different Riemann problems are considered. These tests provide a check on the validity of the generalized formulas, since theoretical prediction of their properties appears to be difficult because of the non-analytical form of the state equation. The numerical results in the supersonic and low-hypersonic regimes indicate that these produce good shock-capturing capability and that the shock resolution is only slightly affected by the state equation of equilibrium air. The difference in shock resolution between the various methods varies slightly from one Riemann problem to the other, but the overall accuracy is very similar. For the one-dimensional case, the relative efficiency in terms of operation count for the different methods is within 30 percent. The main difference between the methods lies in their versatility in being extended to multidimensional problems with efficient implicit solution procedures.

Montagne, J.-L.↗

NASA NTRS1989

A diagonally inverted LU implicit multigrid scheme for the 3-D Navier-Stokes equations and a two equation model of turbulence

Yokota, Jeffrey W.↗

NASA NTRS1990

An interactive adaptive remeshing algorithm for the two-dimensional Euler equations

An interactive adaptive remeshing algorithm utilizing a frontal grid generator and a variety of time integration schemes for the two-dimensional Euler equations on unstructured meshes is presented. Several device dependent interactive graphics interfaces have been developed along with a device independent DI-3000 interface which can be employed on any computer that has the supporting software including the Cray-2 supercomputers Voyager and Navier. The time integration methods available include: an explicit four stage Runge-Kutta and a fully implicit LU decomposition. A cell-centered finite volume upwind scheme utilizing Roe's approximate Riemann solver is developed. To obtain higher order accurate results a monotone linear reconstruction procedure proposed by Barth is utilized. Results for flow over a transonic circular arc and flow through a supersonic nozzle are examined.

Slack, David C.↗

NASA NTRS1991

A three dimensional multigrid multiblock multistage time stepping scheme for the Navier-Stokes equations

A general multiblock method for the solution of the three-dimensional, unsteady, compressible, thin-layer Navier-Stokes equations has been developed. The convective and pressure terms are spatially discretized using Roe's flux differencing technique while the viscous terms are centrally differenced. An explicit Runge-Kutta method is used to advance the solution in time. Local time stepping, adaptive implicit residual smoothing, and the Full Approximation Storage (FAS) multigrid scheme are added to the explicit time stepping scheme to accelerate convergence to steady state. Results for three-dimensional test cases are presented and discussed.

Elmiligui, Alaa↗

NASA NTRS2010

Adaptive Numerical Algorithms in Space Weather Modeling

Space weather describes the various processes in the Sun-Earth system that present danger to human health and technology. The goal of space weather forecasting is to provide an opportunity to mitigate these negative effects. Physics-based space weather modeling is characterized by disparate temporal and spatial scales as well as by different physics in different domains. A multi-physics system can be modeled by a software framework comprising of several components. Each component corresponds to a physics domain, and each component is represented by one or more numerical models. The publicly available Space Weather Modeling Framework (SWMF) can execute and couple together several components distributed over a parallel machine in a flexible and efficient manner. The framework also allows resolving disparate spatial and temporal scales with independent spatial and temporal discretizations in the various models. Several of the computationally most expensive domains of the framework are modeled by the Block-Adaptive Tree Solar wind Roe Upwind Scheme (BATS-R-US) code that can solve various forms of the magnetohydrodynamics (MHD) equations, including Hall, semi-relativistic, multi-species and multi-fluid MHD, anisotropic pressure, radiative transport and heat conduction. Modeling disparate scales within BATS-R-US is achieved by a block-adaptive mesh both in Cartesian and generalized coordinates. Most recently we have created a new core for BATS-R-US: the Block-Adaptive Tree Library (BATL) that provides a general toolkit for creating, load balancing and message passing in a 1, 2 or 3 dimensional block-adaptive grid. We describe the algorithms of BATL and demonstrate its efficiency and scaling properties for various problems. BATS-R-US uses several time-integration schemes to address multiple time-scales: explicit time stepping with fixed or local time steps, partially steady-state evolution, point-implicit, semi-implicit, explicit/implicit, and fully implicit numerical schemes. Depending on the application, we find that different time stepping methods are optimal. Several of the time integration schemes exploit the block-based granularity of the grid structure. The framework and the adaptive algorithms enable physics based space weather modeling and even forecasting.

Toth, Gabor↗

NASA NTRS2015

High-Order Hyperbolic Residual-Distribution Schemes on Arbitrary Triangular Grids

In this paper, we construct high-order hyperbolic residual-distribution schemes for general advection-diffusion problems on arbitrary triangular grids. We demonstrate that the second-order accuracy of the hyperbolic schemes can be greatly improved by requiring the scheme to preserve exact quadratic solutions. We also show that the improved second-order scheme can be easily extended to third-order by further requiring the exactness for cubic solutions. We construct these schemes based on the LDA and the SUPG methodology formulated in the framework of the residual-distribution method. For both second- and third-order-schemes, we construct a fully implicit solver by the exact residual Jacobian of the second-order scheme, and demonstrate rapid convergence of 10-15 iterations to reduce the residuals by 10 orders of magnitude. We demonstrate also that these schemes can be constructed based on a separate treatment of the advective and diffusive terms, which paves the way for the construction of hyperbolic residual-distribution schemes for the compressible Navier-Stokes equations. Numerical results show that these schemes produce exceptionally accurate and smooth solution gradients on highly skewed and anisotropic triangular grids, including curved boundary problems, using linear elements. We also present Fourier analysis performed on the constructed linear system and show that an under-relaxation parameter is needed for stabilization of Gauss-Seidel relaxation.

Mazaheri, Alireza↗