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We derive interpolation formulae for a third-order finite difference method in curvilinear, orthogonal coordinate systems. These formulae serve as a supplement to Colella and Woodward's PPM scheme for problems where the coordinate origin is included in the computational domain. Numerical examples of the improved accuracy of the advection scheme near coordinate singularities are shown.
We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism results in a Hermitian generalized eigenvalue problem, delivering accurate ionization potentials for strongly correlated systems. The EOM step scales as O(N 5 ) with the basis set size N, allowing for efficient calculation of spectroscopic properties, such as transition energies and intensities. The IP-EOM-DSRG formalism is combined with three truncation schemes of the parent MR-DSRG theory: an iterative nonperturbative method with up to two-body excitations [MR-LDSRG(2)] and second- and third-order perturbative approximations [DSRG-MRPT2/3]. We benchmark these variants by computing (1) the vertical valence ionization potentials of a series of small molecules at both equilibrium and stretched geometries; (2) the spectroscopic constants of several low-lying electronic states of the OH, CN, N 2 + , and CO + radicals; and (3) the binding curves of low-lying electronic states of the CN radical. A comparison with experimental data and theoretical results shows that all three IP-EOM-DSRG methods accurately reproduce the vertical ionization potentials and spectroscopic constants of these systems. Notably, the DSRG-MRPT3 and MR-LDSRG(2) versions outperform several state-of-the-art multireference methods of comparable or higher cost.
A flux-difference split explicit finite-difference algorithm is presented for solving the parabolized form of the equations governing three-dimensional nonequilibrium chemically reacting flows. The algorithm is based on an explicit noniterative, upwind space-marching scheme developed by Korte, but differs in that the unsteady Riemann problem, rather than the steady Riemann problem, is solved. The algorithm allows either a second or an approximately third-order accurate upwind treatment of the convection terms by employing the unsteady approximate Riemann solver of Roe. The source terms of the species transport equations are treated in either an explicit or implicit manner, and the species diffusion terms are modeled with either a Fickian or a multicomponent model. A validation of the algorithm is performed by comparing computational results with the 2-D Mach 14, 15 degree compression-corner data of Holden. The three-dimensional capability of the algorithm is demonstrated by computing Mach 2.7 flow over a swept wedge scramjet fuel injector, and three-dimensional reacting flow capability is demonstrated by a computing a shock-jet interaction concept for mixing and combustion enhancement.
A solution-adaptive method for the time-accurate analysis of two-dimensional flows in turbomachinery is described. The method employs a hybrid structured-unstructured zonal grid topology in conjunction with appropriate modeling equations and solution techniques in each zone. The viscous flow region in the immediate vicinity of the airfoils is resolved on structured O-type grids while the rest of the domain is discretized using an unstructured mesh of triangular cells. Implicit, third-order accurate, upwind solutions of the Navier-Stokes equations are obtained in the inner regions. In the outer regions, the Euler equations are solved using an explicit upwind scheme that incorporates a second-order reconstruction procedure. An efficient and robust grid adaptation strategy, including both grid refinement and coarsening capabilities, is developed for the unstructured grid regions. Grid adaptation is also employed to facilitate information transfer at the interfaces between unstructured grids in relative motion. Results for grid adaptation to various features pertinent to turbomachinery flows are presented. Good comparisons between the present results and experimental measurements and earlier structured-grid results are obtained.
The two-dimensional incompressible Navier-Stokes equations are solved in a time-accurate manner in using the method of pseudocompressibility. Using this method, subiterations in pseudotime are required to satisfy the continuity equation at each time step. An upwind differencing scheme based on flux-difference splitting is used to compute the convective terms. The upwind differencing is biased based on the sign of the local eigenvalue of the Jacobian matrix. Third-order or fifth-order spatial accuracy is maintained throughout the interior grid points. The equations are solved using an implicit line-relaxation scheme. This solution scheme is stable and is capable of running at large time steps in pseudotime, leading to fast convergence for each physical time step. A variety of computed results are presented to validate the present scheme. Results for the flow over an oscillating plate are compared with the exact analytic solution, good agreement is seen. Excellent comparison is obtained between the computed solution and the analytical results for inviscid channel flow with an oscillating back pressure. Flow solutions over a circular cylinder with vortex shedding are also presented. Finally, the flow past an airfoil at -90 deg angle-of-attack is also computed.
Clipping of narrow extrema and distortion of smooth profiles is a well known problem associated with so-called high resolution nonoscillatory convection schemes. A strategy is presented for accurately simulating highly convective flows containing discontinuities such as density fronts or shock waves, without distorting smooth profiles or clipping narrow local extrema. The convection algorithm is based on non-artificially diffusive third-order upwinding in smooth regions, with automatic adaptive stencil expansion to (in principle, arbitrarily) higher order upwinding locally, in regions of rapidly changing gradients. This is highly cost effective because the wider stencil is used only where needed-in isolated narrow regions. A recently developed universal limiter assures sharp monotonic resolution of discontinuities without introducing artificial diffusion or numerical compression. An adaptive discriminator is constructed to distinguish between spurious overshoots and physical peaks; this automatically relaxes the limiter near local turning points, thereby avoiding loss of resolution in narrow extrema. Examples are given for one-dimensional pure convection of scalar profiles at constant velocity.
Two classes of explicit compact high-resolution shock-capturing methods for the multidimensional compressible Euler equations for fluid dynamics are constructed. Some of these schemes can be fourth-order accurate away from discontinuities. For the semi-discrete case their shock-capturing properties are of the total variation diminishing (TVD), total variation bounded (TVB), total variation diminishing in the mean (TVDM), essentially nonoscillatory (ENO), or positive type of scheme for 1-D scalar hyperbolic conservation laws and are positive schemes in more than one dimension. These fourth-order schemes require the same grid stencil as their second-order non-compact cousins. One class does not require the standard matrix inversion or a special numerical boundary condition treatment associated with typical compact schemes. Due to the construction, these schemes can be viewed as approximations to genuinely multidimensional schemes in the sense that they might produce less distortion in spherical type shocks and are more accurate in vortex type flows than schemes based purely on one-dimensional extensions. However, one class has a more desirable high-resolution shock-capturing property and a smaller operation count in 3-D than the other class. The extension of these schemes to coupled nonlinear systems can be accomplished using the Roe approximate Riemann solver, the generalized Steger and Warming flux-vector splitting or the van Leer type flux-vector splitting. Modification to existing high-resolution second- or third-order non-compact shock-capturing computer codes is minimal. High-resolution shock-capturing properties can also be achieved via a variant of the second-order Lax-Friedrichs numerical flux without the use of Riemann solvers for coupled nonlinear systems with comparable operations count to their classical shock-capturing counterparts. The simplest extension to viscous flows can be achieved by using the standard fourth-order compact or non-compact formula for the viscous terms.
A high order finite difference method with improved accuracy and stability properties for computational aeroacoustics (CAA) at low Mach numbers is proposed. The Euler equations are split into a conservative and a symmetric non- conservative portion to allow the derivation of a generalized energy estimate. Since the symmetrization is based on entropy variables, that splitting of the flux derivatives is referred to as entropy splitting. Its discretization by high order central differences was found to need less numerical dissipation than conventional conservative schemes. Owing to the large disparity of acoustic and stagnation quantities in low Mach number aeroacoustics, the split Euler equations are formulated in perturbation form. The unknowns are the small changes of the conservative variables with respect to their large stagnation values. All nonlinearities and the conservation form of the conservative portion of the split flux derivatives can be retained, while cancellation errors are avoided with its discretization opposed to the conventional conservative form. The finite difference method is third-order accurate at the boundary and the conventional central sixth-order accurate stencil in the interior. The difference operator satisfies the summation by parts property analogous to the integration by parts in the continuous energy estimate. Thus, strict stability of the difference method follows automatically. Spurious high frequency oscillations are suppressed by a characteristic-based filter similar to but without limiter. The time derivative is approximated by a 4-stage low-storage second-order explicit Runge-Kutta method. The method has been applied to simulate vortex sound at low Mach numbers. We consider the Kirchhoff vortex, which is an elliptical patch of constant vorticity rotating with constant angular frequency in irrotational flow. The acoustic pressure generated by the Kirchhoff vortex is governed by the 2D Helmholtz equation, which can be solved analytically using separation of variables.
One of the main features of near-neutral atmospheric boundary layer (ABL) turbulence is the positive vertical velocity skewness $Sk_w$ above the roughness sublayer or the buffer region in smooth-walls. The $Sk_w$ variations are receiving renewed interest in many climate-related parameterizations of the ABL given their significance to cloud formation and to testing sub-grid schemes for Large Eddy Simulations (LES). The vertical variations of $Sk_w$ are explored here using wind tunnel and flume experiments collected above smooth, rough, and permeable-walls in the absence of buoyancy and Coriolis effects. These laboratory experiments form a necessary starting point to probe the canonical structure of $Sk_w$ as they deal with a key limiting case (i.e., near-neutral conditions). Diagnostic models based on cumulant expansions, realizability constraints, and constant mass flux approach routinely employed in the convective boundary layer as well as prognostic models based on third-order budgets are used to explain variations in $Sk_w$ for the idealized laboratory conditions. The failure of flux-gradient relations to model $Sk_w$ from the gradients of the vertical velocity variance σ$_w^2$ are explained and corrections based on models of energy transport offered. Novel links between the diagnostic and prognostic models are also featured, especially for the inertial term in the third-order budget of the vertical velocity fluctuation. The co-spectral properties of w′/σ w vs w′ 2 /σ$_w^2$ are also presented for the first time to assess the dominant scales governing $Sk_w$ in the inner and outer layers, where w′ is the fluctuating vertical velocity and σ w is the vertical velocity standard deviation.>
A new finite-difference scheme has been developed to solve efficiently the unsteady Euler equations for three-dimensional inviscid supersonic flows with subsonic pockets. The technique utilizes planar Gauss-Seidel relaxation in the marching direction and approximate factorization n the crossflow plane. An 'infinitely large' time step is used in parts of the flowfield where the component of velocity in the marching direction is supersonic - here the Gauss-Seidel sweeps are restricted to the forward direction only, and the procedure reduces to simple space-marching; a finite time step is used in parts of the flowfield where the marching component of velocity is subsonic - here, backward and forward Gauss-Seidel sweeps are employed to allow for upstream and downstream propagation of signals, and a time-asymptotic steady state is obtained. The discretization formulas are based on finite-volume implementation of high accuracy (up to third-order) total variation diminishing formulations. Numerical solutions are obtained for an analytically defined forebody, a realistic fighter configuration, and the Space Shuttle. The results are in very good agreement with available experimental data and numerical solutions of the full-potential equation.
A linear system identification technique developed by Lion is adapted for use on a third-order system with six unknown parameters and noisy input-output measurements. A digital computer is employed so that rapid identification takes place with only two state variable filters. Bias in the parameter estimates is partially eliminated by a signal-to-noise ratio testing procedure.
The numerical scheme for the computation of a shock discontinuity developed by MacCormack has been extended to solve a number of differential equations, including cases explicitly containing higher-order derivatives: (1) Korteweg-de Vries equation with a term of third-order derivative, (2) a system of nonlinear equations governing nonsteady one-dimensional plasma flow in cylindrical coordinate, (3) equations of solar wind. Comparisons with previous results are made, if available, to illustrate the advantages of the present method. The question of convergence of the numerical calculation is discussed.
Based on flux-difference splitting, implicit high resolution schemes are constructed for efficient computations of steady-state solutions to the three-dimensional, incompressible Navier-Stokes equations in curvilinear coordinates. These schemes use first-order accurate Euler backward-time differencing and second-order central differencing for the viscous shear fluxes. Up to third-order accurate upwind differencing is achieved through a reconstruction of the solution from its cell averages. The reconstruction is accomplished by linear interpolation, where the node stencils are selected such that in regions of smooth solution the flow is highly resolved while spurious oscillations in regions of rapid changes in gradient are still suppressed. Fairly rapid convergence to steady-state solutions is attained with a completely vectorizable hybrid time-marching method. Flows around a sharp-edged delta wing are computed with the maximum accuracy of the upwind-differencing restricted to first-, second-, and third-order, to illustrate the effect of accuracy on the global and on the local vortical flow fields. The results are validated with experimental data.
For steady multidimesional convection, the Quadratic Upstream Interpolation for Convective Kinematics (QUICK) scheme has several attractive properties. However, for highly convective simulation of step profiles, QUICK produces unphysical overshoots and a few oscillations, and this may cause serious problems in nonlinear flows. Fortunately, it is possible to modify the convective flux by writing the normalized convected control-volume face value as a function of the normalized adjacent upstream node value, developing criteria for monotonic resolution without sacrificing formal accuracy. This results in a nonlinear functional relationship between the normalized variables, whereas standard methods are all linear in this sense. The resulting Simple High Accuracy Resolution Program (SHARP) can be applied to steady multidimensional flows containing thin shear or mixing layers, shock waves, and other frontal phenomena. This represents a significant advance in modeling highly convective flows of engineering and geophysical importance. SHARP is based on an explicit, conservative, control-volume flux formation, equally applicable to one, two, or three dimensional elliptic, parabolic, hyperbolic, or mixed-flow regimes. Results are given for the bench-mark purely convective first-order results and the nonmonotonic predictions of second- and third-order upwinding.
For steady multidimensional convection, the Quadratic Upstream Interpolation for Convective Kinematics (QUICK) scheme has several attractive properties. However, for highly convective simulation of step profiles, QUICK produces unphysical overshoots and a few oscillations, and this may cause serious problems in nonlinear flows. Fortunately, it is possible to modify the convective flux by writing the normalized convected control-volume face value as a function of the normalized adjacent upstream node value, developing criteria for monotonic resolution without sacrificing formal accuracy. This results in a nonlinear functional relationship between the normalized variables, whereas standard methods are all linear in this sense. The resulting Simple High Accuracy Resolution Program (SHARP) can be applied to steady multidimensional flows containing thin shear or mixing layers, shock waves, and other frontal phenomena. This represents a significant advance in modeling highly convective flows of engineering and geophysical importance. SHARP is based on an explicit, conservative, control-volume flux formation, equally applicable to one, two, or three dimensional elliptic, parabolic, hyperbolic, or mixed-flow regimes. Results are given for the bench-mark purely convective first-order results and the nonmonotonic predictions of second- and third-order upwinding.
A numerical method is developed for solving the incompressible Navier-Stokes equations using the concept of pseudocompressibility. A lower-upper symmetric-Gauss-Seidel implicit scheme is developed for three-dimensional incompressible viscous flow computations. The present algorithm offers additional advantages when solving the flow equations with source terms. Complete vectorizability of the algorithm on oblique planes of sweep in three-dimensions is accomplished in a new flow solver, INS3D-LU code. Spatial differencing is a second-order accurate semi-discrete finite-volume method augmented by a third-order accurate numerical dissipation model which is based on spectral-radii. Comparison of numerical solutions for a curved duct with experimental data shows good agreement. The method is applied to calculate the inducer flow of the Space Shuttle Main Engine turbopump.
An algorithm for the solution of the incompressible Navier-Stokes equations in three-dimensional generalized curvilinear coordinates is presented. The algorithm can be used to compute both steady-state and time-dependent flow problems. The algorithm is based on the method of artificial compressibility and uses a third-order flux-difference splitting technique for the convective terms and the second-order central difference for the viscous terms. The accuracy is obtained in the numerical solutions by subiterating the equations in pseudotime for each physical time step. The equations are solved with a line-relaxation scheme that allows the use of very large pseudotime steps leading to fast convergence for steady-state problems as well as for the subiterations of time-dependent problems. The steady-state solution of flow through a square duct with a 90-deg bend is computed, and the results are compared with experimental data. Good agreement is observed. Computations of unsteady flow over a circular cylinder are presented and compared to other experimental and computational results. Finally, the flow through an artificial heart configuration with moving boundaries is calculated and presented.
A single grid local mode analysis is used to predict the smoothing properties of numerical schemes for solving the Navier-Stokes equations with factorization based on Stone's Strongly Implicit Method. Four difference approximations for the convection terms are considered, namely, hybrid, central, second-order upwind, and third-order upwind. Smoothing factors from the analysis are compared with practical convergence factors in a multigrid method for flow over a backward facing step and it is found that the local mode analysis correctly predicts the effects of Reynolds number and higher-order schemes.