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NASA NTRS1995

Large-eddy simulation of flow past a circular cylinder

Some of the most challenging applications of large-eddy simulation are those in complex geometries where spectral methods are of limited use. For such applications more conventional methods such as finite difference or finite element have to be used. However, it has become clear in recent years that dissipative numerical schemes which are routinely used in viscous flow simulations are not good candidates for use in LES of turbulent flows. Except in cases where the flow is extremely well resolved, it has been found that upwind schemes tend to damp out a significant portion of the small scales that can be resolved on the grid. Furthermore, it has been found that even specially designed higher-order upwind schemes that have been used successfully in the direct numerical simulation of turbulent flows produce too much dissipation when used in conjunction with large-eddy simulation. The objective of the current study is to perform a LES of incompressible flow past a circular cylinder at a Reynolds number of 3900 using a solver which employs an energy-conservative second-order central difference scheme for spatial discretization and compare the results obtained with those of Beaudan & Moin (1994) and with the experiments in order to assess the performance of the central scheme for this relatively complex geometry.

Mittal, R.↗

NASA NTRS1996

LES on unstructured deforming meshes: Towards reciprocating IC engines

A variable explicit/implicit characteristics-based advection scheme that is second-order accurate in space and time has been developed recently for unstructured deforming meshes (O'Rourke & Sahota 1996a). To explore the suitability of this methodology for Large-Eddy Simulation (LES), three subgrid-scale turbulence models have been implemented in the CHAD CFD code (O'Rourke & Sahota 1996b): a constant-coefficient Smagorinsky model, a dynamic Smagorinsky model for flows having one or more directions of statistical homogeneity, and a Lagrangian dynamic Smagorinsky model for flows having no spatial or temporal homogeneity (Meneveau et al. 1996). Computations have been made for three canonical flows, progressing towards the intended application of in-cylinder flow in a reciprocating engine. Grid sizes were selected to be comparable to the coarsest meshes used in earlier spectral LES studies. Quantitative results are reported for decaying homogeneous isotropic turbulence, and for a planar channel flow. Computations are compared to experimental measurements, to Direct-Numerical Simulation (DNS) data, and to Rapid-Distortion Theory (RDT) where appropriate. Generally satisfactory evolution of first and second moments is found on these coarse meshes; deviations are attributed to insufficient mesh resolution. Issues include mesh resolution and computational requirements for a specified level of accuracy, analytic characterization of the filtering implied by the numerical method, wall treatment, and inflow boundary conditions. To resolve these issues, finer-mesh simulations and computations of a simplified axisymmetric reciprocating piston-cylinder assembly are in progress.

Haworth, D. C.↗

NASA NTRS1997

Computational Considerations for the Simulation of Discontinuous Flows

The numerical study of aeroacoustic problems places stringent demands on the choice of a computational algorithm, because it requires the ability to propagate disturbances of small amplitude and short wavelength. The demands are particularly high when shock waves are involved, because the chosen algorithm must also resolve discontinuities in the solution. In a previous work the capabilities and deficiencies of shock-capturing methods for aeroacoustic problems were demonstrated using a high-order essentially nonoscillatory (ENO) numerical method. It was shown that first-order results are obtained when simulating time-dependent flows with discontinuities. The present study reaffirms this conclusion by comparing the ENO results with those obtained using a conventional linear scheme. A sixth-order-accurate compact implicit finite difference scheme is used to investigate various discontinuous flows. The design order of accuracy is achieved in the smooth regions of a steady-state, quasi-one-dimensional Euler test case, as well as in the time-dependent Burgers' equation. However, in the unsteady Euler sound-shock interaction, first-order results are obtained downstream of the shock. A comparison is made between the linear and nonlinear results, noting the advantages of each method. A discontinuous linear model problem is then used to identify the cause of the first-order results. Here, the nature of the solution error is quantified as being predominantly a numerical phase shift, and a post-processing procedure is demonstrated which increases the solution accuracy downstream of the discontinuity to second-order.

Carpenter Mark H.↗

NASA NTRS1998

Low Dissipative High Order Shock-Capturing Methods using Characteristic-Based Filters

An approach which closely maintains the non-dissipative nature of classical fourth or higher- order spatial differencing away from shock waves and steep gradient regions while being capable of accurately capturing discontinuities, steep gradient and fine scale turbulent structures in a stable and efficient manner is described. The approach is a generalization of the method of Gustafsson and Olsson and the artificial compression method (ACM) of Harten. Spatially non-dissipative fourth or higher-order compact and non-compact spatial differencings are used as the base schemes. Instead of applying a scalar filter as in Gustafsson and Olsson, an ACM like term is used to signal the appropriate amount of second or third-order TVD or ENO types of characteristic based numerical dissipation. This term acts as a characteristic filter to minimize numerical dissipation for the overall scheme. For time-accurate computations, time discretizations with low dissipation are used. Numerical experiments on 2-D vortical flows, vortex-shock interactions and compressible spatially and temporally evolving mixing layers showed that the proposed schemes have the desired property with only a 10% increase in operations count over standard second-order TVD schemes. Aside from the ability to accurately capture shock-turbulence interaction flows, this approach is also capable of accurately preserving vortex convection. Higher accuracy is achieved with fewer grid points when compared to that of standard second-order TVD or ENO schemes. To demonstrate the applicability of these schemes in sustaining turbulence where shock waves are absent, a simulation of 3-D compressible turbulent channel flow in a small domain is conducted.

Yee, H. C.↗

NASA NTRS1959

Second-Order Slender-Body Theory-Axisymmetric Flow

Slender-body theory for subsonic and supersonic flow past bodies of revolution is extended to a second approximation, Methods are developed for handling the difficulties that arise at round ends, Comparison is made with experiment and with other theories for several simple shapes.

VanDyke, Milton D.↗

NASA NTRS1998

Low Dissipative High Order Shock-Capturing Methods Using Characteristic-Based Filters

An approach which closely maintains the non-dissipative nature of classical fourth or higher- order spatial differencing away from shock waves and steep gradient regions while being capable of accurately capturing discontinuities, steep gradient and fine scale turbulent structures in a stable and efficient manner is described. The approach is a generalization of the method of Gustafsson and Oisson and the artificial compression method (ACM) of Harten. Spatially non-dissipative fourth or higher-order compact and non-compact spatial differencings are used as the base schemes. Instead of applying a scalar filter as in Gustafsson and Olsson, an ACM like term is used to signal the appropriate amount of second or third-order TVD or ENO types of characteristic based numerical dissipation. This term acts as a characteristic filter to minimize numerical dissipation for the overall scheme. For time-accurate computations, time discretizations with low dissipation are used. Numerical experiments on 2-D vortical flows, vortex-shock interactions and compressible spatially and temporally evolving mixing layers showed that the proposed schemes have the desired property with only a 10% increase in operations count over standard second-order TVD schemes. Aside from the ability to accurately capture shock-turbulence interaction flows, this approach is also capable of accurately preserving vortex convection. Higher accuracy is achieved with fewer grid points when compared to that of standard second-order TVD or ENO schemes. To demonstrate the applicability of these schemes in sustaining turbulence where shock waves are absent, a simulation of 3-D compressible turbulent channel flow in a small domain is conducted.

Yee, H. C.↗

NASA NTRS1998

Microgravity Processing and Photonic Applications of Organic and Polymeric Materials

In recent years, a great deal of interest has been directed toward the use of organic materials in the development of high-efficiency optoelectronic and photonic devices. There is a myriad of possibilities among organic which allow flexibility in the design of unique structures with a variety of functional groups. The use of nonlinear optical (NLO) organic materials such as thin-film waveguides allows full exploitation of their desirable qualities by permitting long interaction lengths and large susceptibilities allowing modest power input. There are several methods in use to prepare thin films, such as Langmuir-Blodgett (LB) and self-assembly techniques, vapor deposition, growth from sheared solution or melt, and melt growth between glass plates. Organics have many features that make Abstract: them desirable for use in optical devices such as high second- and third-order nonlinearities, flexibility of molecular design, and damage resistance to optical radiation. However, their use in devices has been hindered by processing difficulties for crystals and thin films. In this chapter, we discuss photonic and optoelectronic applications of a few organic materials and the potential role of microgravity on processing these materials. It is of interest to note how materials with second- and third-order nonlinear optical behavior may be improved in a diffusion-limited environment and ways in which convection may be detrimental to these materials. We focus our discussion on third-order materials for all-optical switching, and second-order materials for all-optical switching, and second-order materials for frequency conversion and electrooptics.

Frazier, Donald 0↗

NASA NTRS1994

Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

Dyall, Kenneth G.↗

NASA NTRS2001

Time Integration Schemes for the Unsteady Navier-stokes Equations

The efficiency and accuracy of several time integration schemes are investigated for the unsteady Navier-Stokes equations. This study focuses on the efficiency of higher-order Runge-Kutta schemes in comparison with the popular Backward Differencing Formulations. For this comparison an unsteady two-dimensional laminar flow problem is chosen, i.e., flow around a circular cylinder at Re = 1200. It is concluded that for realistic error tolerances (smaller than 10(exp -1)) fourth-and fifth-order Runge-Kutta schemes are the most efficient. For reasons of robustness and computer storage, the fourth-order Runge-Kutta method is recommended. The efficiency of the fourth-order Runge-Kutta scheme exceeds that of second-order Backward Difference Formula by a factor of 2.5 at engineering error tolerance levels (10(exp -1) to 10(exp -2)). Efficiency gains are more dramatic at smaller tolerances.

Bijl, Hester↗

NASA NTRS2001

Free-form Airfoil Shape Optimization Under Uncertainty Using Maximum Expected Value and Second-order Second-moment Strategies

Free-form shape optimization of airfoils poses unexpected difficulties. Practical experience has indicated that a deterministic optimization for discrete operating conditions can result in dramatically inferior performance when the actual operating conditions are different from the - somewhat arbitrary - design values used for the optimization. Extensions to multi-point optimization have proven unable to adequately remedy this problem of "localized optimization" near the sampled operating conditions. This paper presents an intrinsically statistical approach and demonstrates how the shortcomings of multi-point optimization with respect to "localized optimization" can be overcome. The practical examples also reveal how the relative likelihood of each of the operating conditions is automatically taken into consideration during the optimization process. This is a key advantage over the use of multipoint methods.

Huyse, Luc↗

NASA NTRS2001

Rotation of EOFs by the Independent Component Analysis: Towards A Solution of the Mixing Problem in the Decomposition of Geophysical Time Series

The Independent Component Analysis is a recently developed technique for component extraction. This new method requires the statistical independence of the extracted components, a stronger constraint that uses higher-order statistics, instead of the classical decorrelation, a weaker constraint that uses only second-order statistics. This technique has been used recently for the analysis of geophysical time series with the goal of investigating the causes of variability in observed data (i.e. exploratory approach). We demonstrate with a data simulation experiment that, if initialized with a Principal Component Analysis, the Independent Component Analysis performs a rotation of the classical PCA (or EOF) solution. This rotation uses no localization criterion like other Rotation Techniques (RT), only the global generalization of decorrelation by statistical independence is used. This rotation of the PCA solution seems to be able to solve the tendency of PCA to mix several physical phenomena, even when the signal is just their linear sum.

Aires, Filipe↗

NASA NTRS2000

Rotation of EOFs by the Independent Component Analysis: Towards a Solution of the Mixing Problem in the Decomposition of Geophysical Time Series

Aires, Filipe↗

NASA NTRS2001

Grid Convergence of High Order Methods for Multiscale Complex Unsteady Viscous Compressible Flows

Grid convergence of several high order methods for the computation of rapidly developing complex unsteady viscous compressible flows with a wide range of physical scales is studied. The recently developed adaptive numerical dissipation control high order methods referred to as the ACM and wavelet filter schemes are compared with a fifth-order weighted ENO (WENO) scheme. The two 2-D compressible full Navier-Stokes models considered do not possess known analytical and experimental data. Fine grid solutions from a standard second-order TVD scheme and a MUSCL scheme with limiters are used as reference solutions. The first model is a 2-D viscous analogue of a shock tube problem which involves complex shock/shear/boundary-layer interactions. The second model is a supersonic reactive flow concerning fuel breakup. The fuel mixing involves circular hydrogen bubbles in air interacting with a planar moving shock wave. Both models contain fine scale structures and are stiff in the sense that even though the unsteadiness of the flows are rapidly developing, extreme grid refinement and time step restrictions are needed to resolve all the flow scales as well as the chemical reaction scales.

Sjoegreen, B.↗

NASA NTRS1996

The Calculation of Accurate Harmonic Frequencies of Large Molecules: The Polycyclic Aromatic Hydrocarbons, a Case Study

The vibrational frequencies and infrared intensities of naphthalene neutral and cation are studied at the self-consistent-field (SCF), second-order Moller-Plesset (MP2), and density functional theory (DFT) levels using a variety of one-particle basis sets. Very accurate frequencies can be obtained at the DFT level in conjunction with large basis sets if they are scaled with two factors, one for the C-H stretches and a second for all other modes. We also find remarkably good agreement at the B3LYP/4-31G level using only one scale factor. Unlike the neutral PAHs where all methods do reasonably well for the intensities, only the DFT results are accurate for the PAH cations. The failure of the SCF and MP2 methods is caused by symmetry breaking and an inability to describe charge delocalization. We present several interesting cases of symmetry breaking in this study. An assessment is made as to whether an ensemble of PAH neutrals or cations could account for the unidentified infrared bands observed in many astronomical sources.

Bauschlicher, Charles W., Jr.↗

NASA NTRS2002

On Accuracy of Adaptive Grid Methods for Captured Shocks

The accuracy of two grid adaptation strategies, grid redistribution and local grid refinement, is examined by solving the 2-D Euler equations for the supersonic steady flow around a cylinder. Second- and fourth-order linear finite difference shock-capturing schemes, based on the Lax-Friedrichs flux splitting, are used to discretize the governing equations. The grid refinement study shows that for the second-order scheme, neither grid adaptation strategy improves the numerical solution accuracy compared to that calculated on a uniform grid with the same number of grid points. For the fourth-order scheme, the dominant first-order error component is reduced by the grid adaptation, while the design-order error component drastically increases because of the grid nonuniformity. As a result, both grid adaptation techniques improve the numerical solution accuracy only on the coarsest mesh or on very fine grids that are seldom found in practical applications because of the computational cost involved. Similar error behavior has been obtained for the pressure integral across the shock. A simple analysis shows that both grid adaptation strategies are not without penalties in the numerical solution accuracy. Based on these results, a new grid adaptation criterion for captured shocks is proposed.

Yamaleev, Nail K.↗

NASA NTRS2003

Reliability Sensitivity Analysis and Design Optimization of Composite Structures Based on Response Surface Methodology

This report discusses the development and application of two alternative strategies in the form of global and sequential local response surface (RS) techniques for the solution of reliability-based optimization (RBO) problems. The problem of a thin-walled composite circular cylinder under axial buckling instability is used as a demonstrative example. In this case, the global technique uses a single second-order RS model to estimate the axial buckling load over the entire feasible design space (FDS) whereas the local technique uses multiple first-order RS models with each applied to a small subregion of FDS. Alternative methods for the calculation of unknown coefficients in each RS model are explored prior to the solution of the optimization problem. The example RBO problem is formulated as a function of 23 uncorrelated random variables that include material properties, thickness and orientation angle of each ply, cylinder diameter and length, as well as the applied load. The mean values of the 8 ply thicknesses are treated as independent design variables. While the coefficients of variation of all random variables are held fixed, the standard deviations of ply thicknesses can vary during the optimization process as a result of changes in the design variables. The structural reliability analysis is based on the first-order reliability method with reliability index treated as the design constraint. In addition to the probabilistic sensitivity analysis of reliability index, the results of the RBO problem are presented for different combinations of cylinder length and diameter and laminate ply patterns. The two strategies are found to produce similar results in terms of accuracy with the sequential local RS technique having a considerably better computational efficiency.

Rais-Rohani, Masoud↗

NASA NTRS2004

Adaptive Numerical Dissipative Control in High Order Schemes for Multi-D Non-Ideal MHD

The goal is to extend our adaptive numerical dissipation control in high order filter schemes and our new divergence-free methods for ideal MHD to non-ideal MHD that include viscosity and resistivity. The key idea consists of automatic detection of different flow features as distinct sensors to signal the appropriate type and amount of numerical dissipation/filter where needed and leave the rest of the region free of numerical dissipation contamination. These scheme-independent detectors are capable of distinguishing shocks/shears, flame sheets, turbulent fluctuations and spurious high-frequency oscillations. The detection algorithm is based on an artificial compression method (ACM) (for shocks/shears), and redundant multi-resolution wavelets (WAV) (for the above types of flow feature). These filter approaches also provide a natural and efficient way for the minimization of Div(B) numerical error. The filter scheme consists of spatially sixth order or higher non-dissipative spatial difference operators as the base scheme for the inviscid flux derivatives. If necessary, a small amount of high order linear dissipation is used to remove spurious high frequency oscillations. For example, an eighth-order centered linear dissipation (AD8) might be included in conjunction with a spatially sixth-order base scheme. The inviscid difference operator is applied twice for the viscous flux derivatives. After the completion of a full time step of the base scheme step, the solution is adaptively filtered by the product of a 'flow detector' and the 'nonlinear dissipative portion' of a high-resolution shock-capturing scheme. In addition, the scheme independent wavelet flow detector can be used in conjunction with spatially compact, spectral or spectral element type of base schemes. The ACM and wavelet filter schemes using the dissipative portion of a second-order shock-capturing scheme with sixth-order spatial central base scheme for both the inviscid and viscous MHD flux derivatives and a fourth-order Runge-Kutta method are denoted.

Yee, H. C.↗

NASA NTRS2003

Some Advanced Concepts in Discrete Aerodynamic Sensitivity Analysis

An efficient incremental iterative approach for differentiating advanced flow codes is successfully demonstrated on a two-dimensional inviscid model problem. The method employs the reverse-mode capability of the automatic differentiation software tool ADIFOR 3.0 and is proven to yield accurate first-order aerodynamic sensitivity derivatives. A substantial reduction in CPU time and computer memory is demonstrated in comparison with results from a straightforward, black-box reverse-mode applicaiton of ADIFOR 3.0 to the same flow code. An ADIFOR-assisted procedure for accurate second-rder aerodynamic sensitivity derivatives is successfully verified on an inviscid transonic lifting airfoil example problem. The method requires that first-order derivatives are calculated first using both the forward (direct) and reverse (adjoinct) procedures; then, a very efficient noniterative calculation of all second-order derivatives can be accomplished. Accurate second derivatives (i.e., the complete Hesian matrices) of lift, wave drag, and pitching-moment coefficients are calculated with respect to geometric shape, angle of attack, and freestream Mach number.

Taylor, Arthur C., III↗