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NASA NTRS1985

Recovering pointwise values of discontinuous data within spectral accuracy

The pointwise values of a function, f(x), can be accurately recovered either from its spectral or pseudospectral approximations, so that the accuracy solely depends on the local smoothness of f in the neighborhood of the point x. Most notably, given the equidistant function grid values, its intermediate point values are recovered within spectral accuracy, despite the possible presence of discontinuities scattered in the domain. (Recall that the usual spectral convergence rate decelerates otherwise to first order, throughout). To this end, a highly oscillatory smoothing kernel is employed in contrast to the more standard positive unit-mass mollifiers. In particular, post-processing of a stable Fourier method applied to hyperbolic equations with discontinuous data, recovers the exact solution modulo a spectrally small error. Numerical examples are presented.

Gottlieb, D.↗

NASA NTRS1988

Non-oscillatory spectral Fourier methods for shock wave calculations

A non-oscillatory spectral Fourier method is presented for the solution of hyperbolic partial differential equations. The method is based on adding a nonsmooth function to the trigonometric polynomials which are the usual basis functions for the Fourier method. The high accuracy away from the shock is enhanced by using filters. Numerical results confirm that no oscillations develop in the solution. Also, the accuracy of the spectral solution of the inviscid Burgers equation is shown to be higher than a fixed order.

Cai, Wei↗

NASA NTRS1989

Recent progress on essentially non-oscillatory shock capturing schemes

An account is given of the construction of efficient implementations of 'essentially nonoscillatory' (ENO) schemes that approximate systems of hyperbolic conservation laws. ENO schemes use a local adaptive stencil to automatically obtain information from regions of smoothness when the solution develops discontinuities. Approximations employing ENOs can thereby obtain uniformly high accuracy to the very onset of discontinuities, while retaining a sharp and essentially nonoscillatory shock transition. For ease of implementation, ENO schemes applying the adaptive stencil concept to the numerical fluxes and employing a TVD Runge-Kutta-type time discretization are constructed.

Osher, Stanley↗

NASA NTRS1977

Influence of transverse surface waves on turbulent boundary layers

Wavy wall experiments using solid waves and progressive waves have been reported. For this paper, the major effects of waviness of the wall on the flow are identified as due to oscillatory curvature (convex-concavity) and oscillatory acceleration/deceleration of the flow, which imposes a highly nonequilibrium influence upon the turbulence structure. The theoretical analysis in this presentation takes into account proper turbulence modeling (including the nonequilibrium effects) for the wavy wall problem. The analysis proceeds in three stages: (1) inviscid solution for induced pressure due to the physical wall, (2) solution of a turbulent boundary layer with pressure gradients and curvature effects in the modeling from which the profile correction is computed, and (3) induced pressure computations for the corrected profile. The phase shift of pressure perturbations with respect to the physical wall can be predicted, and pressure drag and skin friction drag can be estimated, with nonlinear viscous effects included. Comparison of the theoretical estimates with experimental data are also presented.

Balasubramanian, R.↗

DOE OSTI2024

Revisiting Artifacts of Kohn–Sham Density Functionals for Biosimulation

We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn–Sham (KS) density functional theory functionals on simulation of small to medium-sized proteins in a vacuum. Aside from producing unphysical electron densities and total energies, the vanishing of the HOMO–LUMO gap associated with the unphysical charge delocalization leads to an unphysical low-energy spectrum and catastrophic failure of most popular solvers for the KS self-consistent field (SCF) problem. We apply a robust quasi-Newton SCF solver to obtain solutions for some of these difficult cases. The anatomy of the charge delocalization is revealed by the natural deformation orbitals obtained from the density matrix difference between the Hartree–Fock and KS solutions; the charge delocalization not only can occur between charged fragments (such as in zwitterionic polypeptides) but also involves neutral fragments. The vanishing-gap phenomenon and troublesome SCF convergence are both attributed to the unphysical KS Fock operator eigenspectra of molecular fragments (e.g., amino acids or their side chains). Analysis of amino acid pairs suggests that the unphysical charge delocalization can be partially ameliorated by the use of some range-separated hybrid functionals but not by semilocal or standard hybrid functionals. Last, we demonstrate that solutions without the unphysical charge delocalization can be located even for semilocal KS functionals highly prone to such defects, but such solutions have non-Aufbau character and are unstable with respect to mixing of the non-overlapping “frontier” orbitals. Caution should be exercised when unexpectedly small (or vanishing) HOMO–LUMO gaps and atypical SCF convergence patterns (e.g., oscillatory) are observed in KS DFT simulations in any context (bio or otherwise).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Flux-difference split scheme for turbulent transport equations

This paper describes a high accuracy upwind method to solve the mean compressible flow equations closed with two-equation turbulence models. A flux-difference splitting scheme is developed to compute the flowfield without introducing oscillations into the solution. A high-order accuracy scheme is used to predict both the mean flow variables and the turbulence variables. Results comparing two different two-equation turbulence models are presented for supersonic flow over a flat plate and a compressible, free shear-layer. The non-oscillatory behavior of the upwind scheme is demonstrated on the free shear-layer.

Morrison, J. H.↗

NASA NTRS1987

Uniformly high order accurate essentially non-oscillatory schemes. III

In the present continuation of development and analysis efforts towards essentially nonoscillatory shock-capturing approximations of hyperbolic conservation laws, the Godunov (1959) scheme and its MUSCL second-order-accurate extension are generalized to an arbitrary order of accuracy by means of a hierarchy of uniformly high-order-accurate schemes. The design method, which involves the solution's essentially nonoscillatory piecewise polynomial reconstruction on the basis of its cell averages, followed by time-evolution through an approximate solution of the resulting initial value problem and its averaging over each cell, employs an adaptive stencil of grid points to yield schemes that are highly nonlinear.

Harten, Ami↗

NASA NTRS1994

Convective flow effects on protein crystal growth

The long-term stability of the interferometric setup for the monitoring of protein morphologies has been improved. Growth or dissolution of a crystal on a 100 A scale can now be clearly distinguished from dimensional changes occurring within the optical path of the interferometer. This capability of simultaneously monitoring the local interfacial displacement at several widely-spaced positions on the crystal surface with high local depth resolution, has already yielded novel results. We found with lysozyme that (1) the normal growth rate is oscillatory, and (2) the mean growth step density is greater at the periphery of a facet than in its center. The repartitioning of Na(+) and Cl(-) ions between lysozyme solutions and crystals was studied for a wide range of crystallization conditions. A nucleation-growth-repartitioning model was developed to interpret the large body of data in a unified way. The results strongly suggests that (1) the ion to lysozyme ratio in the crystal depends mostly on kinetic rather than crystallographic parameters, and (2) lysozyme crystals possess a salt-rich core with a diameter on the order of 10 microns. The computational model for diffusive-convective transport in protein crystallization (see the First Report) has been applied to a realistic growth cell geometry, taking into account the findings of the above repartitioning studies. These results show that some elements of a moving boundary problem must be incorporated into the model in order to obtain a more realistic description. Our experimental setup for light scattering investigations of aggregation and nucleation in protein solutions has been extensively tested. Scattering intensity measurements with a true Rayleigh scatterer produced systematically increased forward scattering, indicating problems with glare. These have been resolved. Preliminary measurements with supersaturated lysozyme solutions revealed that the scatterers grow with time. Work has begun on a computer program for the unified evaluation of simultaneously obtained, multi-angle static and dynamic light scattering data.

Rosenberger, Franz↗

NASA NTRS1996

Interaction of a shock with a longitudinal vortex

In this paper we study the shock/longitudinal vortex interaction problem in axisymmetric geometry. Linearized analysis for small vortex strength is performed, and compared with results from a high order axisymmetric shock-fitted Euler solution obtained for this purpose. It is confirmed that for weak vortices, predictions from linear theory agree well with results from nonlinear numerical simulations at the shock location. To handle very strong longitudinal vortices, which may ultimately break the shock, we use an axisymmetric high order essentially non-oscillatory (ENO) shock capturing scheme. Comparison of shock-captured and shock-fitted results are performed in their regions of common validity. We also study the vortex breakdown as a function of Mach number ranging from 1.3 to 10, thus extending the range of existing results. For vortex strengths above a critical value. a triple point forms on the shock and a secondary shock forms to provide the necessary deceleration so that the fluid velocity can adjust to downstream conditions at the shock.

Erlebacher, Gordon↗

NASA NTRS2004

Transition in a Supersonic Boundary Layer due to Acoustic Disturbances

The boundary layer receptivity process due to the interaction of three-dimensional slow and fast acoustic disturbances with a blunted flat plate is numerically investigated at a free stream Mach number of 3.5 and at a high Reynolds number of 106/inch. The computations are performed with and without two-dimensional isolated roughness element located near the leading edge. Both the steady and unsteady solutions are obtained by solving the full Navier-Stokes equations using the 5th-order accurate weighted essentially non-oscillatory (WENO) scheme for space discretization and using third-order total-variation-diminishing (TVD) Runge-Kutta scheme for time integration. The simulations showed that the linear instability waves are generated very close to the leading edge. The wavelength of the disturbances inside the boundary layer first increases gradually and becomes longer than the wavelength for the instability waves within a short distance from the leading edge. The wavelength then decreases gradually and merges with the wavelength for the Tollmien_Schlichting wave. The initial amplitudes of the instability waves near the neutral points, the receptivity coefficients, are about 1.20 and 0.07 times the amplitude of the free-stream disturbances for the slow and the fast waves respectively. It was also revealed that small isolated roughness element does not enhance the receptivity process for the given nose bluntness.

Balakumar, Ponnampalam↗

NASA NTRS1990

Some Aspects of Essentially Nonoscillatory (ENO) Formulations for the Euler Equations, Part 3

An essentially nonoscillatory (ENO) formulation is described for hyperbolic systems of conservation laws. ENO approaches are based on smart interpolation to avoid spurious numerical oscillations. ENO schemes are a superset of Total Variation Diminishing (TVD) schemes. In the recent past, TVD formulations were used to construct shock capturing finite difference methods. At extremum points of the solution, TVD schemes automatically reduce to being first-order accurate discretizations locally, while away from extrema they can be constructed to be of higher order accuracy. The new framework helps construct essentially non-oscillatory finite difference methods without recourse to local reductions of accuracy to first order. Thus arbitrarily high orders of accuracy can be obtained. The basic general ideas of the new approach can be specialized in several ways and one specific implementation is described based on: (1) the integral form of the conservation laws; (2) reconstruction based on the primitive functions; (3) extension to multiple dimensions in a tensor product fashion; and (4) Runge-Kutta time integration. The resulting method is fourth-order accurate in time and space and is applicable to uniform Cartesian grids. The construction of such schemes for scalar equations and systems in one and two space dimensions is described along with several examples which illustrate interesting aspects of the new approach.

Chakravarthy, Sukumar R.↗

DOE OSTI2020

Multigrid-Reduction-in-Time for the Rotating Shallow Water Equations

We consider multilevel time-parallel methods for the numerical solution of the rotating shallow water equations. In particular, the multigrid-reduction-in-time (MGRIT) algorithm is used for the parallel time integration. An asymptotic model is used at the coarse levels while the full model is employed at the finer levels. The asymptotic model is well-suited for highly oscillatory partial differential equations like the rotating shallow water equations because it can accurately and stably take the required large time-steps on coarse levels. Our work exploits the flexibility of the MGRIT algorithm in terms of the number of levels and relaxation schemes to show some computational benefits, especially with respect to FCF-relaxation and data reuse.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

Spurious Numerical Oscillations in Numerical Simulation of Supersonic Flows Using Shock Capturing Schemes

The numerical simulation of transitional and turbulent processes in hypersonic boundary layers often involves a physical process of a shock-disturbance wave interaction in complex two-dimensional and three-dimensional flow fields. For such simulations, it is required that there be a high order of accuracy in capturing both the shock and the small disturbances. The purpose of this paper is to evaluate the viability of using high order shock capturing schemes to track small disturbances in a multi-dimensional steady hypersonic flow. The numerical methods that are to be studied are the Total Variation Diminishing (TVD) scheme, and Essentially Non-Oscillatory (ENO) scheme. This paper shows that the presence of numerical oscillations in the flow field solution may drastically hinder any attempt at tracking the propagation of any physical disturbances. It has been found that the numerical oscillations that exist for shock capturing methods may be significant enough to pollute a flow field containing small physical disturbances. The effects of the refinement of the grid do not reduce the oscillations, but rather they decrease the wavelength of the oscillations. It is shown that by aligning the shock with the grid, the amplitude of these spurious oscillations may be greatly reduced.

Lee, Theodore K.↗

NASA NTRS2005

Transition in a Supersonic Boundary Layer Due to Acoustic Disturbances

The boundary layer receptivity process due to the interaction of three-dimensional slow and fast acoustic disturbances with a blunted flat plate is numerically investigated at a free stream Mach number of 3.5 and at a high Reynolds number of 10(exp 6)/inch. The computations are performed with and without two-dimensional isolated roughness element located near the leading edge. Both the steady and unsteady solutions are obtained by solving the full Navier-Stokes equations using the fifth-order accurate weighted essentially non-oscillatory (WENO) scheme for space discretization and using third-order total-variation-diminishing (TVD) Runge-Kutta scheme for time integration. The simulations showed that the linear instability waves are generated very close to the leading edge. The wavelength of the disturbances inside the boundary layer first increases gradually and becomes longer than the wavelength for the instability waves within a short distance from the leading edge. The wavelength then decreases gradually and merges with the wavelength for the Tollmien-Schlichting wave. The initial amplitudes of the instability waves near the neutral points, the receptivity coefficients, are about 1.20 and 0.07 times the amplitude of the free-stream disturbances for the slow and the fast waves respectively. It was also revealed that small isolated roughness element does not enhance the receptivity process for the given nose bluntness.

Balakumar, P.↗

NASA NTRS1995

Efficient implementation of weighted ENO schemes

In this paper, we further analyze, test, modify and improve the high order WENO (weighted essentially non-oscillatory) finite difference schemes of Liu, Osher and Chan. It was shown by Liu et al. that WENO schemes constructed from the r-th order (in L1 norm) ENO schemes are (r+1)-th order accurate. We propose a new way of measuring the smoothness of a numerical solution, emulating the idea of minimizing the total variation of the approximation, which results in a 5-th order WENO scheme for the case r = 3, instead of the 4-th order with the original smoothness measurement by Liu et al. This 5-th order WENO scheme is as fast as the 4-th order WENO scheme of Liu et al., and both schemes are about twice as fast as the 4-th order ENO schemes on vector supercomputers and as fast on serial and parallel computers. For Euler systems of gas dynamics, we suggest computing the weights from pressure and entropy instead of the characteristic values to simplify the costly characteristic procedure. The resulting WENO schemes are about twice as fast as the WENO schemes using the characteristic decompositions to compute weights, and work well for problems which do not contain strong shocks or strong reflected waves. We also prove that, for conservation laws with smooth solutions, all WENO schemes are convergent. Many numerical tests, including the 1D steady state nozzle flow problem and 2D shock entropy wave interaction problem, are presented to demonstrate the remarkable capability of the WENO schemes, especially the WENO scheme using the new smoothness measurement, in resolving complicated shock and flow structures. We have also applied Yang's artificial compression method to the WENO schemes to sharpen contact discontinuities.

Jiang, Guang-Shan↗

NASA NTRS2004

Buffet Load Alleviation

High performance aircraft are, by their very nature, often required to undergo maneuvers involving high angles of attack. Under these conditions unsteady vortices emanating from the wing and the fuselage will impinge on the twin fins (required for directional stability) causing excessive buffet loads, in some circumstances, to be applied to the aircraft. These loads result in oscillatory stresses, which may cause significant amounts of fatigue damage. Active control is a possible solution to this important problem. A full-scale test was carried out on an F/A-18 fuselage and fins using piezoceramic actuators to control the vibrations. Buffet loads were simulated using very powerful electromagnetic shakers. The first phase of this test was concerned with the open loop system identification whereas the second stage involved implementing linear time invariant control laws. This paper looks at some of the problems encountered as well as the corresponding solutions and some results. It is expected that flight trials of a similar control system to alleviate buffet will occur as early as 2001.

Ryall, T. G.↗

NASA NTRS1984

Ion viscous effects on magnetosonic shock

Profiles of magnetic field and plasma bulk velocity associated with perpendicular shocks are investigated theoretically by solving magnetohydrodynamic equations. The main dissipation mechanism is assumed to be due to ion viscosity. Shock structures with zero temperatures and finite pressure are examined separately. The numerical solutions indicate that ion viscosity tends to smooth profiles of magnetic field and bulk velocity for high Mach number shocks. For smaller ion viscosity and lower Mach number, a damped wave train would appear downstream. The results suggest that kinetic effects such as ion reflections and microturbulence are necessary in order to explain magnetic field overshoots as well as oscillatory magnetic-field structure in high Mach number shocks.

Lin, C. S.↗

NASA NTRS1995

Numerical thermal analyses of heat exchangers for the stirling engine application

The Regenerator, Cooler and Heater for the NASA Space Power Research Engine (SPRE) have been analyzed in detail for laminar, incompressible and oscillatory flow conditions. Each component has been analyzed independently and in detail with the regenerator being modeled as two-parallel-plates channel with a solid wall. The ends of the channel are exposed to two reservoir maintained at different temperature thus providing an axial temperature gradient along the channel. The cooler and heater components have been modeled as circular pipes with isothermal walls. Two different types of thermal boundary conditions have been investigated for the cooler and heater, namely, symmetric and asymmetric temperature inflow. In symmetric temperature inflow the flow enters the channel with the same temperature in throughout the velocity cycle whereas, in asymmetric temperature inflow the flow enters with a different temperature in each half cycle. The study was conducted over a wide range of Maximum Reynolds number (RE(max) varying from 75 to 60000, Valensi number (Va) from 2.5 to 800, and relative amplitude of fluid displacement (A(sub r) from 0.357 to 1.34. A two dimensional Finite volume method based on the SIMPLE algorithm was used to solve the governing partial differential equations. Post processing programs were developed to effectively describe the heat transfer mechanism under oscillatory flows. The computer code was validated by comparing with existing analytical solutions for oscillating flows. The thermal field have been studied with the help of temperature contour and three dimensional plots. The instantaneous friction factor, wall heat flux and heat transfer coefficient have been examined. It has been concluded that in general, the frictional factor and heat transfer coefficient are higher under oscillatory flow conditions when the Valensi number is high. Also, the thermal efficiency decreases for lower A(r) values. Further, the usual steady state definition for the heat transfer coefficient does not seem to be valid.

Kannapareddy, Mohan Raj↗