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All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Numerical integration of asymptotic solutions of ordinary differential equations

Classical asymptotic analysis of ordinary differential equations derives approximate solutions that are numerically stable. However, the analysis also leads to tedious expansions in powers of the relevant parameter for a particular problem. The expansions are replaced with integrals that can be evaluated by numerical integration. The resulting numerical solutions retain the linear independence that is the main advantage of asymptotic solutions. Examples, including the Falkner-Skan equation from laminar boundary layer theory, illustrate the method of asymptotic analysis with numerical integration.

Thurston, Gaylen A.↗
NASA NTRS1993

An automatic multigrid method for the solution of sparse linear systems

An automatic version of the multigrid method for the solution of linear systems arising from the discretization of elliptic PDE's is presented. This version is based on the structure of the algebraic system solely, and does not use the original partial differential operator. Numerical experiments show that for the Poisson equation the rate of convergence of our method is equal to that of classical multigrid methods. Moreover, the method is robust in the sense that its high rate of convergence is conserved for other classes of problems: non-symmetric, hyperbolic (even with closed characteristics) and problems on non-uniform grids. No double discretization or special treatment of sub-domains (e.g. boundaries) is needed. When supplemented with a vector extrapolation method, high rates of convergence are achieved also for anisotropic and discontinuous problems and also for indefinite Helmholtz equations. A new double discretization strategy is proposed for finite and spectral element schemes and is found better than known strategies.

Shapira, Yair↗
NASA NTRS1992

On the numeric integration of dynamic attitude equations

We describe new types of numerical integration algorithms developed by the authors. The main aim of the algorithms is to numerically integrate differential equations which evolve on geometric objects, such as the rotation group. The algorithms provide iterates which lie on the prescribed geometric object, either exactly, or to some prescribed accuracy, independent of the order of the algorithm. This paper describes applications of these algorithms to the evolution of the attitude of a rigid body.

Crouch, P. E.↗
NASA NTRS1995

Nonlinear interaction between a pair of oblique modes in a supersonic mixing layer: Long-wave limit

The nonlinear interaction between a pair of symmetric, oblique, and spatial instability modes is studied in the long-wave limit using asymptotic methods. The base flow is taken to be a supersonic mixing layer whose Mach number is such that the corresponding vortex sheet is marginally stable according to Miles' criterion. It is shown that the amplitude of the mode obeys a nonlinear integro-differential equation. Numerical solutions of this equation show that, when the obliqueness angle is less than pi/4, the effect of the nonlinearity is to enhance the growth rate of the instability. The solution terminates in a singularity at a finite streamwise location. This result is reminiscent of that obtained in the vicinity of the neutral point by other authors in several different types of flows. On the other hand, when the obliqueness angle is more than pi/4, the streamwise development of the amplitude is characterized by a series of modulations. This arises from the fact that the nonlinear term in the amplitude equation may be either stabilizing or destabilizing, depending on the value of the streamwise coordinate. However, even in this case the amplitude of the disturbance increases, though not as rapidly as in the case for which the angle is less than pi/4. Quite generally then, the nonlinear interaction between two oblique modes in a supersonic mixing layer enhances the growth of the disturbance.

Balsa, Thomas F.↗
NASA NTRS1995

Sensitivity analysis for the dynamic response of viscoplastic shells of revolution

A computational procedure is presented for evaluating the sensitivity coefficients of the dynamic axisymmetric response of viscoplastic shells of revolution. The analytical formulation is based on Reissner's large deformation shell theory with the effects of transverse shear deformation, rotatory inertia and moments turning around the normal to the middle surface included. The material model is chosen to be isothermal viscoplasticity, and an associated flow rule is used with a von Mises effective stress. A mixed formulation is used with the fundamental unknowns consisting of six stress resultants, three generalized displacements and three velocity components. Spatial discretization is performed using finite elements, with discontinuous stress resultants across element interfaces. The temporal integration is performed by using an explicit central difference scheme (leap-frog method) with an implicit constitutive update. The sensitivity coefficients are evaluated using a direct differentiation approach. Numerical results are presented for a spherical cap subjected to step loading, and a circular plate subjected to impulsive loading. The sensitivity coefficients are generated by evaluating the derivatives of the response quantities with respect to thickness, mass density, Young's modulus, and two of the material parameters characterizing the viscoplastic response. Time histories of the response and sensitivity coefficients are presented, along with spatial distributions of these quantities at selected times.

Kulkarni, Makarand↗
NASA NTRS1995

Sensitivity analysis of frictional contact response of axisymmetric composite structures

A computational procedure is presented for evaluating the sensitivity coefficients of the static frictional contact response of axisymmetric composite structures. The structures are assumed to consist of an arbitrary number of perfectly bonded homogeneous anisotropic layers. The material of each layer is assumed to be hyperelastic, and the effect of geometric nonlinearity is included. The sensitivity coefficients measure the sensitivity of the response variations in different material, lamination and geometric parameters of the structure. A displacement finite element model is used for the discretization. The normal contact conditions are incorporated into the formulation by using a perturbed Lagrangian approach with the fundamental unknowns consisting of nodal displacements, and Lagrange multipliers associated with the contact conditions. The Lagrange multipliers are allowed to be discontinuous at interelement boundaries. Tangential contact conditions are incorporated by using a penalty method in conjunction with the classical Coulomb's friction model. The Newton-Raphson iterative scheme is used for the solution of the resulting nonlinear algebraic equations, and for the determination of the contact region, contact conditions (sliding or sticking), and the contact pressures. The sensitivity coefficients are evaluated by using a direct differentiation approach. Numerical results are presented for the frictional contact of a composite spherical cap pressed against a rigid plate.

Karaoglan, I.↗
NASA NTRS1995

Sensitivity analysis for the dynamic response of thermoviscoplastic shells of revolution

A computational procedure is presented for evaluating the sensitivity coefficients of the dynamic axisymmetric, fully-coupled, thermoviscoplastic response of shells of revolution. The analytical formulation is based on Reissner's large deformation shell theory with the effects of large-strain, transverse shear deformation, rotatory inertia and moments turning around the normal to the middle surface included. The material model is chosen to be viscoplasticity with strain hardening and thermal hardening, and an associated flow rule is used with a von Mises effective stress. A mixed formulation is used for the shell equations with the fundamental unknowns consisting of six stress resultants, three generalized displacements and three velocity components. The energy-balance equation is solved using a Galerkin procedure, with the temperature as the fundamental unknown. Spatial discretization is performed in one dimension (meridional direction) for the momentum and constitutive equations of the shell, and in two dimensions (meridional and thickness directions) for the energy-balance equation. The temporal integration is performed by using an explicit central difference scheme (leap-frog method) for the momentum equation; a predictor-corrector version of the trapezoidal rule is used for the energy-balance equation; and an explicit scheme consistent with the central difference method is used to integrate the constitutive equations. The sensitivity coefficients are evaluated by using a direct differentiation approach. Numerical results are presented for a spherical cap subjected to step loading.

Kulkarni, Makarand↗
NASA NTRS1995

Dynamic sensitivity analysis of frictional contact/impact response of axisymmetric composite structures

A computational procedure is presented for evaluating the sensitivity coefficients of the dynamic frictional contact/impact response of axisymmetric composite structures. The structures are assumed to consist of an arbitrary number of perfectly bonded homogeneous anisotropic layers. The material of each layer is assumed to be hyperelastic, and the effect of geometric nonlinearity is included. The sensitivity coefficients measure the sensitivity of the response to variations in different material, lamination and geometric parameters of the structure. A displacement finite element model is used for the discretization. The normal contact conditions are incorporated into the formulation by using a perturbed Lagrangian approach with the fundamental unknowns consisting of the nodal displacements, and the Lagrange multipliers associated with the contact conditions. The Lagrange multipliers are allowed to be discontinuous at interelement boundaries. Tangential contact conditions are incorporated by using a penalty method in conjunction with the classical Coulomb's friction model. Temporal integration is performed by using Newmark method. The Newton-Raphson iterative scheme is used for the solution of the resulting nonlinear algebraic equations, and for the determination of the contact region, contact conditions (sliding or sticking), and the contact pressures. The sensitivity coefficients are evaluated by using a direct differentiation approach. Numerical results are presented from the frictional contact/impact response of a composite spherical cap impacting on a rigid plate.

Karaoglan, Levent↗
NASA NTRS2003

Hierarchical Strategy for Rapid Analysis Environment

A new philosophy is developed wherein the hierarchical definition of data is made use of in creating a better environment to conduct analyses of practical problems. This system can be adapted to conduct virtually any type of analysis, since this philosophy is not bound to any specific kind of analysis. It provides a framework to manage different models and its results and more importantly, the interaction between the different models. Thus, it is ideal for many types of finite element analyses like globalAoca1 analysis and those that involve multiple scales and fields. The system developed during the course of this work is just a demonstrator of the basic concepts. A complete implementation of this strategy could potentially make a major impact on the way analyses are conducted. It could considerably reduce the time frame required to conduct the analysis of real-life problems by efficient management of the data involved and reducing the human effort involved. It also helps in better decision making because of more ways to interpret the results. The strategy has been currently implemented for structural analysis, but with more work it could be extended to other fields of science when the finite element method is used to solve the differential equations numerically. This report details the work that has been done during the course of this project and its achievements and results. The following section discusses the meaning of the word hierarchical and the different references to the term in the literature. It talks about the development of the finite element method, its different versions and how hierarchy has been used to improve the methodology. The next section describes the hierarchical philosophy in detail and explains the different concepts and terms associated with it. It goes on to describe the implementation and the features of the demonstrator. A couple of problems are analyzed using the demonstrator program to show the working of the system. The two problems considered are two dimensional plane stress analysis problems. The results are compared with those obtained using conventional analysis. The different challenges faced during the development of this system are discussed. Finally, we conclude with suggestions for future work to add more features and extend it to a wider range of problems.

Whitcomb, John↗
NASA NTRS2008

Adjoint-Based Methodology for Time-Dependent Optimization

This paper presents a discrete adjoint method for a broad class of time-dependent optimization problems. The time-dependent adjoint equations are derived in terms of the discrete residual of an arbitrary finite volume scheme which approximates unsteady conservation law equations. Although only the 2-D unsteady Euler equations are considered in the present analysis, this time-dependent adjoint method is applicable to the 3-D unsteady Reynolds-averaged Navier-Stokes equations with minor modifications. The discrete adjoint operators involving the derivatives of the discrete residual and the cost functional with respect to the flow variables are computed using a complex-variable approach, which provides discrete consistency and drastically reduces the implementation and debugging cycle. The implementation of the time-dependent adjoint method is validated by comparing the sensitivity derivative with that obtained by forward mode differentiation. Our numerical results show that O(10) optimization iterations of the steepest descent method are needed to reduce the objective functional by 3-6 orders of magnitude for test problems considered.

Yamaleev, N. K.↗
NASA NTRS2017

A New Formulation of Time Domain Boundary Integral Equation for Acoustic Wave Scattering in the Presence of a Uniform Mean Flow

It has been well-known that under the assumption of a constant uniform mean flow, the acoustic wave propagation equation can be formulated as a boundary integral equation, in both the time domain and the frequency domain. Compared with solving partial differential equations, numerical methods based on the boundary integral equation have the advantage of a reduced spatial dimension and, hence, requiring only a surface mesh. However, the constant uniform mean flow assumption, while convenient for formulating the integral equation, does not satisfy the solid wall boundary condition wherever the body surface is not aligned with the uniform mean flow. In this paper, we argue that the proper boundary condition for the acoustic wave should not have its normal velocity be zero everywhere on the solid surfaces, as has been applied in the literature. A careful study of the acoustic energy conservation equation is presented that shows such a boundary condition in fact leads to erroneous source or sink points on solid surfaces not aligned with the mean flow. A new solid wall boundary condition is proposed that conserves the acoustic energy and a new time domain boundary integral equation is derived. In addition to conserving the acoustic energy, another significant advantage of the new equation is that it is considerably simpler than previous formulations. In particular, tangential derivatives of the solution on the solid surfaces are no longer needed in the new formulation, which greatly simplifies numerical implementation. Furthermore, stabilization of the new integral equation by Burton-Miller type reformulation is presented. The stability of the new formulation is studied theoretically as well as numerically by an eigenvalue analysis. Numerical solutions are also presented that demonstrate the stability of the new formulation.

Hu, Fang↗
NASA NTRS2017

Single Degree-of-Freedom Modeling of SLS Liquid Hydrogen Pre-Valve Flow Guide to Enable Rapid Transient Analysis

A unique single degree-of-freedom approximation technique has been developed to enable rapid application of a temporally-defined multi-spectral semi-narrow-band loading for generation of realistic stress/cycle values compared to a resonant analysis. The technique uses the harmonic analysis at resonance of a high-fidelity finite element model to produce a transfer function, which is then used to calibrate the response of the SDOF model. A standard numerical ordinary differential equation solver is then used to obtain the temporal response, and its histogram is used in a fatigue/fracture model. This technique is related to other SDOF methods used widely in industry, such as Miles' Equation and the Shock Response Spectra, but it is unique in that it produces a realistic time history of the response. The most obvious error in the process, which is the effect of closely-spaced modes, was also assessed using the parallel application of several SDOF models, and the error is shown to be small. The application of this unique and tractable reduced-order methodology has enabled the SLS program to avoid substantial cost and schedule penalties if a redesign or change of material were required. It has also enabled quick analysis of a number of other structures undergoing the same or similar excitation fields, and quick assessment when the excitation and structural configuration has been altered due to design changes in the system.

Brown, Andrew M.↗
NASA NTRS1972

Numerical method for the solution of large systems of differential equations of the boundary layer type

A numerical method for the solution of large systems of nonlinear differential equations of the boundary-layer type is described. The method is a modification of the technique for satisfying asymptotic boundary conditions. The present method employs inverse interpolation instead of the Newton method to adjust the initial conditions of the related initial-value problem. This eliminates the so-called perturbation equations. The elimination of the perturbation equations not only reduces the user's preliminary work in the application of the method, but also reduces the number of time-consuming initial-value problems to be numerically solved at each iteration. For further ease of application, the solution of the overdetermined system for the unknown initial conditions is obtained automatically by applying Golub's linear least-squares algorithm. The relative ease of application of the proposed numerical method increases directly as the order of the differential-equation system increases. Hence, the method is especially attractive for the solution of large-order systems. After the method is described, it is applied to a fifth-order problem from boundary-layer theory.

Green, M. J.↗
NASA NTRS1992

A numerical method for solving systems of linear ordinary differential equations with rapidly oscillating solutions

The present numerical method for accurate and efficient solution of systems of linear equations proceeds by numerically developing a set of basis solutions characterized by slowly varying dependent variables. The solutions thus obtained are shown to have a computational overhead largely independent of the small size of the scale length which characterizes the solutions; in many cases, the technique obviates series solutions near singular points, and its known sources of error can be easily controlled without a substantial increase in computational time.

Bernstein, Ira B.↗
NASA NTRS1984

Comparison of numerical techniques for integration of stiff ordinary differential equations arising in combustion chemistry

The efficiency and accuracy of several algorithms recently developed for the efficient numerical integration of stiff ordinary differential equations are compared. The methods examined include two general-purpose codes, EPISODE and LSODE, and three codes (CHEMEQ, CREK1D, and GCKP84) developed specifically to integrate chemical kinetic rate equations. The codes are applied to two test problems drawn from combustion kinetics. The comparisons show that LSODE is the fastest code currently available for the integration of combustion kinetic rate equations. An important finding is that an interactive solution of the algebraic energy conservation equation to compute the temperature does not result in significant errors. In addition, this method is more efficient than evaluating the temperature by integrating its time derivative. Significant reductions in computational work are realized by updating the rate constants (k = at(supra N) N exp(-E/RT) only when the temperature change exceeds an amount delta T that is problem dependent. An approximate expression for the automatic evaluation of delta T is derived and is shown to result in increased efficiency.

Radhakrishnan, K.↗
DOE OSTI2020

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Computational simulation of non-adiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons, to name a few. Here, we report an implementation of the fewest-switches surface hopping algorithm in the NWChem computational chemistry program. Here the surface hopping method is combined with linear-response time-dependent density functional theory calculations of adiabatic excited state potential energy surfaces. To treat quantum transitions between arbitrary electronic Born{Oppenheimer states, we have implemented both numerical and analytical differentiation schemes for derivative non-adiabatic couplings. A numerical approach for the time-derivative non-adiabatic couplings together with an analytical method for calculating non-adiabatic coupling vectors is an efficient combination for surface hopping approaches. Additionally, electronic decoherence schemes and a state reassigned unavoided crossings algorithm are also implemented to improve the accuracy of the simulated dynamics and to handle trivial unavoided crossings. We apply our code to study the ultrafast decay of photoexcited benzene, including a detailed analysis of the potential energy surface, population decay time scales, and vibrational coordinates coupled to the excitation dynamics. The development presented in this work is a baseline for future implementations of more sophisticated frameworks for simulating of non-adiabatic molecular dynamics in NWChem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗