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At least 1,297 records · Page 72

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NASA NTRS1976

Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

Rosen, A.↗

NASA NTRS1978

A viscous-inviscid interactive compressor calculations

A viscous-inviscid interactive procedure for subsonic flow is developed and applied to an axial compressor stage. Calculations are carried out on a two-dimensional blade-to-blade region of constant radius assumed to occupy a mid-span location. Hub and tip effects are neglected. The Euler equations are solved by MacCormack's method, a viscous marching procedure is used in the boundary layers and wake, and an iterative interaction scheme is constructed that matches them in a way that incorporates information related to momentum and enthalpy thicknesses as well as the displacement thickness. The calculations are quasi-three-dimensional in the sense that the boundary layer and wake solutions allow for the presence of spanwise (radial) velocities.

Johnston, W.↗

NASA NTRS1978

A viscous-inviscid interactive compressor calculation

A viscous-inviscid interactive procedure for subsonic flow is developed and applied to an axial compressor stage. Calculations are carried out on a two-dimensional blade-to-blade region of constant radius assumed to occupy a mid-span location. Hub and tip effects are neglected. The Euler Equations are solved by MacCormack's method, a viscous marching procedure is used in the boundary layers and wake, and an iterative interaction scheme is constructed that matches them in a way that incorporates information related to momentum and enthalpy thicknesses as well as the displacement thickness. The calculations are quasi-three-dimensional in the sense that the boundary layer and wake solutions allow for the presence of spanwise (radial) velocities.

Johnston, W. A.↗

NASA NTRS1978

Direct numerical solution of the transonic perturbation integral equation for lifting and nonlifting airfoils

The linear transonic perturbation integral equation previously derived for nonlifting airfoils is formulated for lifting cases. In order to treat shock wave motions, a strained coordinate system is used in which the shock location is invariant. The tangency boundary conditions are either formulated using the thin airfoil approximation or by using the analytic continuation concept. A direct numerical solution to this equation is derived in contrast to the iterative scheme initially used, and results of both lifting and nonlifting examples indicate that the method is satisfactory.

Nixon, D.↗

NASA NTRS1981

A modified Dodge algorithm for the parabolized Navier-Stokes equation and compressible duct flows

A revised version of Dodge's split-velocity method for numerical calculation of compressible duct flow was developed. The revision incorporates balancing of mass flow rates on each marching step in order to maintain front-to-back continuity during the calculation. The (checkerboard) zebra algorithm is applied to solution of the three dimensional continuity equation in conservative form. A second-order A-stable linear multistep method is employed in effecting a marching solution of the parabolized momentum equations. A checkerboard iteration is used to solve the resulting implicit nonlinear systems of finite-difference equations which govern stepwise transition. Qualitive agreement with analytical predictions and experimental results was obtained for some flows with well-known solutions.

Cooke, C. H.↗

NASA NTRS1983

A modified Dodge algorithm for the parabolized Navier-Stokes equations and compressible duct flows

A revised version of Dodge's split-velocity method for numerical calculation of compressible duct flow was developed. The revision incorporates balancing of mass flow rates on each marching step in order to maintain front-to-back continuity during the calculation. The (checkerboard) zebra algorithm is applied to solution of the three dimensional continuity equation in conservative form. A second-order A-stable linear multistep method is employed in effecting a marching solution of the parabolized momentum equations. A checkerboard iteration is used to solve the resulting implicit nonlinear systems of finite-difference equations which govern stepwise transition. Qualitative agreement with analytical predictions and experimental results was obtained for some flows with well-known solutions. Previously announced in STAR as N82-16363

Cooke, C. H.↗

NASA NTRS1983

Application of a viscous-inviscid interaction procedure to predict separated flows with heat transfer

A viscous-inviscid interaction procedure is described for predicting heat transfer in separated flows. The separating flow in a rearward-facing step/asymmetric channel expansion is considered. For viscous regions, the boundary-layer momentum and continuity equations are solved inversely in a coupled manner by a finite-difference numerical scheme. The streamwise convective term is altered to permit marching the solution through regions of reversed flow. The inviscid flow is computed by numerically solving the Laplace equation for stream-function in the region bounded by the displacement surfaces used in the inverse boundary-layer solution. The viscous and inviscid solutions are repeated iteratively until the edge velocities obtained from both solutions are in agreement. Predictions using this method compare favorably with experimental data and other predictions.

Hall, E. J.↗

NASA NTRS1984

Differential eigenvalue problems in which the parameter appears nonlinearly

Several methods are examined for determining the eigenvalues of a system of equations in which the parameter appears nonlinearly. The equations are the result of the discretization of differential eigenvalue problems using a finite Chebyshev series. Two global methods are considered which determine the spectrum of eigenvalues without an initial estimate. A local iteration scheme with cubic convergence is presented. Calculations are performed for a model second order differential problem and the Orr-Sommerfeld problem for plane Poiseuille flow.

Bridges, T. J.↗

NASA NTRS1985

The design and implementation of cost-effective algorithms for direct solution of banded linear systems on the vector processor system 32 supercomputer

The problem of solving banded linear systems by direct (non-iterative) techniques on the Vector Processor System (VPS) 32 supercomputer is considered. Two efficient direct methods for solving banded linear systems on the VPS 32 are described. The vector cyclic reduction (VCR) algorithm is discussed in detail. The performance of the VCR on a three parameter model problem is also illustrated. The VCR is an adaptation of the conventional point cyclic reduction algorithm. The second direct method is the Customized Reduction of Augmented Triangles' (CRAT). CRAT has the dominant characteristics of an efficient VPS 32 algorithm. CRAT is tailored to the pipeline architecture of the VPS 32 and as a consequence the algorithm is implicitly vectorizable.

Samba, A. S.↗

NASA NTRS1988

Attitude determination and parameter estimation using vector observations

Procedures for attitude determination based on Wahba's loss function are generalized to include the estimation of parameters other than the attitude, such as sensor biases. Optimization with respect to the attitude requires either the singular value decomposition of a 3x3 matrix or finding the maximum eigenvalue and corresponding eigenvector of a 4x4 symmetric matrix, but does not require an a priori estimate of the attitude. Optimization with respect to the other parameters employs an iterative approach, which does require an a priori estimate of these parameters. Conventional state estimation methods require a priori estimates of both the parameters and the attitude, while the algorithms presented in this paper always compute the exact optimal attitude for given values of the parameters. The proposed method is shown to give the correct solution of an example problem. An expression for the covariance of the attitude and parameter estimates is derived.

Markley, F. Landis↗

NASA NTRS1988

Optical matrix-vector processing for computational fluid dynamics

An optical processor to solve partial differential equations for computational fluid dynamics applications is considered. This application is new and original for optical processors. The algorithms that are used are optical realizations of the Newton-Raphson method for nonlinear equations and a new optical LU direct decomposition and Gauss-Seidel iterative solution to the resultant linear algebraic equations. These algorithms are used to solve Burger's equation (a specific form of the momentum equation in fluid dynamics). The nonlinear equations provide 1-D velocity data at each time step. Simulation results of optical processing with these algorithms on computational fluid dynamics data is included.

Perlee, Caroline J.↗

NASA NTRS1989

Two stage gear tooth dynamics program

The epicyclic gear dynamics program was expanded to add the option of evaluating the tooth pair dynamics for two epicyclic gear stages with peripheral components. This was a practical extension to the program as multiple gear stages are often used for speed reduction, space, weight, and/or auxiliary units. The option was developed for either stage to be a basic planetary, star, single external-external mesh, or single external-internal mesh. The two stage system allows for modeling of the peripherals with an input mass and shaft, an output mass and shaft, and a connecting shaft. Execution of the initial test case indicated an instability in the solution with the tooth paid loads growing to excessive magnitudes. A procedure to trace the instability is recommended as well as a method of reducing the program's computation time by reducing the number of boundary condition iterations.

Boyd, Linda S.↗

NASA NTRS1991

Three-dimensional blade vortex interactions

A three-dimensional time dependent Navier-Stokes analysis was applied to the rotor blade vortex interaction problem. The numerical procedure is an iterative implicit procedure using three point central differences to represent spatial derivatives. A series of calculations were made to determine the time steps, pseudo-time steps, iterations, artificial dissipation level, etc. required to maintain a nondissipative vortex. Results show the chosen method to have excellent non-dissipative properties provided the correct parameters are chosen. This study was used to set parameters for both two- and three-dimensional blade vortex interaction studies. The case considered was the interaction between a vortex and a NACA0012 airfoil. The results showed the detailed physics during the interaction including the pressure pulse propagating from the blade. The simulated flow physics was qualitatively similar to that experimentally observed. The BVI phenomena is the result of the buildup and violent collapse of the shock waves and local supersonic pockets on the blade surfaces. The resulting pressure pulse build-up appears to be centered at the blade leading edge.

Davoudzadeh, Farhad↗

NASA NTRS1992

Development of an efficient analysis for high Reynolds number inviscid/viscid interactions in cascades

An efficient steady analysis for predicting strong inviscid/viscid interaction phenomena such as viscous-layer separation, shock/boundary-layer interaction, and trailing-edge/near-wake interaction in turbomachinery blade passages is described. It uses an inviscid/viscid interaction approach, wherein the flow in the outer inviscid region is assumed to be potential, and that in the inner or viscous-layer region is governed by Prandtl's equations. The inviscid solution is determined using an implicit, least-squares, finite-difference approximation. The viscous-layer solution is obtained using an inverse, finite-difference, space-marching method which is applied along the blade surfaces and the wake streamline. A semiinverse global iteration procedure permits the prediction of boundary-layer separation and other strong-interaction phenomena. Results are presented for two cascades where a range of inlet flow conditions was considered for one of them including conditions leading to large-scale flow separation.

Barnett, M.↗

NASA NTRS1990

Two- and three-dimensional blade vortex interactions

A three-dimensional time dependent Navier-Stokes analysis was applied to the rotor blade vortex interaction (BVI) problem. The numerical procedure is an iterative implicit procedure using three point central differences to represent spatial derivatives. A series of calculations were made to determine the time steps, pseudo-time steps, iterations, artificial dissipation level, etc. required to maintain a nondissipative vortex. Results show the chosen method to have excellent non-dissipative properties provided the correct parameters are chosen. This study was used to set parameters for both two- and three-dimensional blade vortex interaction studies. The two-dimensional study considered the interaction between a vortex and a NACA0012 airfoil. The results showed the detailed physics during the interaction including the pressure pulse propagating from the blade. The simulated flow physics was qualitatively similar to that experimentally observed. The 2-D BVI phenomena is the result of the buildup and violent collapse of the shock waves and local supersonic pockets on the blade surfaces. The resulting pressure pulse build-up appears to be centered at the blade leading edge. The three-dimensional interaction study considered the case of a vortex at 20 deg incidence to the blade leading edge. Although the qualitative results were similar to that of the two-dimensional interaction, details clearly showed the three-dimensional nature of the interaction process.

Davoudzadeh, F.↗

NASA NTRS1993

Structural design utilizing updated, approximate sensitivity derivatives

A method to improve the computational efficiency of structural optimization algorithms is investigated. In this method, the calculations of 'exact' sensitivity derivatives of constraint functions are performed only at selected iterations during the optimization process. The sensitivity derivatives utilized within other iterations are approximate derivatives which are calculated using an inexpensive derivative update formula. Optimization results are presented for an analytic optimization problem (i.e., one having simple polynomial expressions for the objective and constraint functions) and for two structural optimization problems. The structural optimization results indicate that up to a factor of three improvement in computation time is possible when using the updated sensitivity derivatives.

Scotti, Stephen J.↗

NASA NTRS1990

Numerical derivative techniques for trajectory optimization

The adoption of robust numerical optimization techniques in trajectory simulation programs has resulted in powerful design and analysis tools. These trajectory simulation/optimization programs are widely used, and a representative list includes the GTS system, the POST program, and newer collocation methods such as OTIS and FONPAC. All of these programs rely on optimization algorithms which require objective function and constraint gradient data during the iteration process. However, most trajectory optimization problems lack simple analytical expressions for these derivatives. In the general case a function evaluation involves integrating aerodynamic, propulsive, and gravity forces over multiple trajectory phases with complex control models. With the newer collocation methods, the integration is replaced by defect constraints and cubic approximations for the state. While analytic gradient expressions can sometimes be derived for trajectory optimization problems, the derivation is cumbersome, time consuming, and prone to mistakes. Fortunately, an alternate method exists for the gradient evaluation, namely finite difference approximations. In this paper some finite difference gradient techniques developed for use with the GTS system are presented. These techniques include methods for computing first and second partial derivatives of single and multiple sets of functions. A key feature of these methods is an error control mechanism which automatically adjusts the perturbation size to obtain accurate derivative values.

Hallman, Wayne P.↗

NASA NTRS1993

Statistical computation of tolerance limits

Based on a new theory, two computer codes were developed specifically to calculate the exact statistical tolerance limits for normal distributions within unknown means and variances for the one-sided and two-sided cases for the tolerance factor, k. The quantity k is defined equivalently in terms of the noncentral t-distribution by the probability equation. Two of the four mathematical methods employ the theory developed for the numerical simulation. Several algorithms for numerically integrating and iteratively root-solving the working equations are written to augment the program simulation. The program codes generate some tables of k's associated with the varying values of the proportion and sample size for each given probability to show accuracy obtained for small sample sizes.

Wheeler, J. T.↗