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NASA NTRS2001

Numerical Modeling of Liquid-Vapor Phase Change

We implemented a two- and three-dimensional finite difference/front tracking technique to solve liquid-vapor phase change problems. The mathematical and the numerical features of the method were explained in great detail in our previous reports, Briefly, we used a single formula representation which incorporated jump conditions into the governing equations. The interfacial terms were distributed as singular terms using delta functions so that the governing equations would be the same as conventional conservation equations away from the interface and in the vicinity of the interface they would provide correct jump conditions. We used a fixed staggered grid to discretize these equations and an unstructured grid to explicitly track the front. While in two dimensions the front was simply a connection of small line segments, in three dimensions it was represented by a connection of small triangular elements. The equations were written in conservative forms and during the course of computations we used regriding to control the size of the elements of the unstructured grid. Moreover, we implemented a coalescence in two dimensions which allowed the merging of different fronts or two segments of the same front when they were sufficiently close. We used our code to study thermocapillary migration of bubbles, burst of bubbles at a free surface, buoyancy-driven interactions of bubbles, evaporation of drops, rapid evaporation of an interface, planar solidification of an undercooled melt, dendritic solidification, and a host of other problems cited in the reference.

Esmaeeli, Asghar↗
NASA NTRS2007

A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, increasing the size of the MD domain quickly presents intractable computational demands. A robust approach to surmount this computational limitation has been to unite continuum modeling procedures such as the finite element method (FEM) with MD analyses thereby reducing the region of atomic scale refinement. The challenging problem is to seamlessly connect the two inherently different simulation techniques at their interface. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the typical boundary value problem used to define a coupled domain. The method uses statistical averaging of the atomistic MD domain to provide displacement interface boundary conditions to the surrounding continuum FEM region, which, in return, generates interface reaction forces applied as piecewise constant traction boundary conditions to the MD domain. The two systems are computationally disconnected and communicate only through a continuous update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM) as opposed to a direct coupling method where interface atoms and FEM nodes are individually related. The methodology is inherently applicable to three-dimensional domains, avoids discretization of the continuum model down to atomic scales, and permits arbitrary temperatures to be applied.

Saether, E.↗
NASA NTRS1989

Multi-grid for structures analysis

In structural analysis the amount of computational time necessary for a solution is proportional to the number of degrees of freedom times the bandwidth squared. In implicit time analysis, this must be done at each discrete point in time. If, in addition, the problem is nonlinear, then this solution must be iterated at each point in time. If the bandwidth is large, the size of the problem that can be analyzed is severely limited. The multi-grid method is a possible algorithm which can make this solution much more computationally efficient. This method has been used for years in computational fluid mechanics. It works on the fact that relaxation is very efficient on the high frequency components of the solution (nearest neighbor interactions) and not very good on low frequency components of the solution (far interactions). The multi-grid method is then to relax the solution on a particular model until the residual stops changing. This indicates that the solution contains the higher frequency components. A coarse model is then generated for the lower frequency components to the solution. The model is then relaxed for the lower frequency components of the solution. These lower frequency components are then interpolated to the fine model. In computational fluid mechanics the equations are usually expressed as finite differences.

Kascak, Albert F.↗
NASA NTRS1988

Semi-discrete approximations to nonlinear systems of conservation laws; consistency and L(infinity)-stability imply convergence

A convergence theory for semi-discrete approximations to nonlinear systems of conservation laws is developed. It is shown, by a series of scalar counter-examples, that consistency with the conservation law alone does not guarantee convergence. Instead, a notion of consistency which takes into account both the conservation law and its augmenting entropy condition is introduced. In this context it is concluded that consistency and L(infinity)-stability guarantee for a relevant class of admissible entropy functions, that their entropy production rate belongs to a compact subset of H(loc)sup -1 (x,t). One can now use compensated compactness arguments in order to turn this conclusion into a convergence proof. The current state of the art for these arguments includes the scalar and a wide class of 2 x 2 systems of conservation laws. The general framework of the vanishing viscosity method is studied as an effective way to meet the consistency and L(infinity)-stability requirements. How this method is utilized to enforce consistency and stability for scalar conservation laws is shown. In this context we prove, under the appropriate assumptions, the convergence of finite difference approximations (e.g., the high resolution TVD and UNO methods), finite element approximations (e.g., the Streamline-Diffusion methods) and spectral and pseudospectral approximations (e.g., the Spectral Viscosity methods).

Tadmor, Eitan↗
NASA NTRS1994

An Adaptively-Refined, Cartesian, Cell-Based Scheme for the Euler and Navier-Stokes Equations

A Cartesian, cell-based scheme for solving the Euler and Navier-Stokes equations in two dimensions is developed and tested. Grids about geometrically complicated bodies are generated automatically, by recursive subdivision of a single Cartesian cell encompassing the entire flow domain. Where the resulting cells intersect bodies, polygonal 'cut' cells are created. The geometry of the cut cells is computed using polygon-clipping algorithms. The grid is stored in a binary-tree data structure which provides a natural means of obtaining cell-to-cell connectivity and of carrying out solution-adaptive refinement. The Euler and Navier-Stokes equations are solved on the resulting grids using a finite-volume formulation. The convective terms are upwinded, with a limited linear reconstruction of the primitive variables used to provide input states to an approximate Riemann solver for computing the fluxes between neighboring cells. A multi-stage time-stepping scheme is used to reach a steady-state solution. Validation of the Euler solver with benchmark numerical and exact solutions is presented. An assessment of the accuracy of the approach is made by uniform and adaptive grid refinements for a steady, transonic, exact solution to the Euler equations. The error of the approach is directly compared to a structured solver formulation. A non smooth flow is also assessed for grid convergence, comparing uniform and adaptively refined results. Several formulations of the viscous terms are assessed analytically, both for accuracy and positivity. The two best formulations are used to compute adaptively refined solutions of the Navier-Stokes equations. These solutions are compared to each other, to experimental results and/or theory for a series of low and moderate Reynolds numbers flow fields. The most suitable viscous discretization is demonstrated for geometrically-complicated internal flows. For flows at high Reynolds numbers, both an altered grid-generation procedure and a different formulation of the viscous terms are shown to be necessary. A hybrid Cartesian/body-fitted grid generation approach is demonstrated. In addition, a grid-generation procedure based on body-aligned cell cutting coupled with a viscous stensil-construction procedure based on quadratic programming is presented.

Coirier, William John↗
NASA NTRS2008

A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Yamakov, Vesselin↗
NASA NTRS2008

An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Saether, E.↗
NASA NTRS1993

Unstructured grid large eddy simulation of wall bounded turbulent flows

Historically, large eddy simulations (LES) have been restricted to simple geometries where spectral or finite difference methods have dominated due to their efficient use of structured grids. Structured grids, however, not only have difficulty representing complex domains and adapting to complicated flow features, but also are rather inefficient for simulating flows at high Reynolds numbers. The lack of efficiency stems from the need to resolve the viscous sub layer which requires very fine resolution in all three directions near the wall. Structured grids make use of a stretching to reduce the normal grid spacing but must carry the fine resolution in the streamwise and spanwise directions throughout the domain. The unnecessarily fine grid for much of the domain leads to disturbingly high grid estimates. Chapman (1979), and later Moin & Jimenez (1993), pointed out that, in order to advance the technology to airfoils at flight Reynolds numbers, structured grids must be abandoned in lieu of what are known as nested or unstructured grids. We illustrate the ability of an unstructured mesh to refine only the near wall region. Note the large number of points near the wall (where the fine vortical features need better resolution) and the coarseness in all directions away from the wall (where the scales are much larger). The important difference between this approach and the usual structured grid stretching is that the number of elements used to discretize the spanwise and streamwise features of the flow is reduced in each successive layer coming off the wall. This is due to the fact that the elements not only grow in the normal direction, but in the other directions as well. This greatly reduces the total number of points or elements required for a given Reynolds number flow.

Jansen, Kenneth↗
NASA NTRS2007

Lightning Charge Retrievals: Dimensional Reduction, LDAR Constraints, and a First Comparison with LIS Satellite Data

A "dimensional reduction" (DR) method is introduced for analyzing lightning field changes (DELTAEs) whereby the number of unknowns in a discrete two-charge model is reduced from the standard eight (x, y, z, Q, x', y', z', Q') to just four (x, y, z, Q). The four unknowns (x, y, z, Q) are found by performing a numerical minimization of a chi-square function. At each step of the minimization, an Overdetermined Fixed Matrix (OFM) method is used to immediately retrieve the best "residual source" (x', y', z', Q'), given the values of (x, y, z, Q). In this way, all 8 parameters (x, y, z, Q, x', y', z', Q') are found, yet a numerical search of only 4 parameters (x, y, z, Q) is required. The DR method has been used to analyze lightning-caused DeltaEs derived from multiple ground-based electric field measurements at the NASA Kennedy Space Center (KSC) and USAF Eastern Range (ER). The accuracy of the DR method has been assessed by comparing retrievals with data provided by the Lightning Detection And Ranging (LDAR) system at the KSC-ER, and from least squares error estimation theory, and the method is shown to be a useful "stand-alone" charge retrieval tool. Since more than one charge distribution describes a finite set of DELTAEs (i.e., solutions are non-unique), and since there can exist appreciable differences in the physical characteristics of these solutions, not all DR solutions are physically acceptable. Hence, an alternative and more accurate method of analysis is introduced that uses LDAR data to constrain the geometry of the charge solutions, thereby removing physically unacceptable retrievals. The charge solutions derived from this method are shown to compare well with independent satellite- and ground-based observations of lightning in several Florida storms.

Koshak, W. J.↗
NASA NTRS2007

Lightning Charge Retrievals: Dimensional Reduction, LDAR Constraints, and a First Comparison with LIS Satellite Data

A "dimensional reduction" ("DR") method is introduced for analyzing lightning field changes ((Delta)Es) whereby the number of unknowns in a discrete two-charge model is reduced from the standard eight (x, y, z, Q, x', y', z', Q') to just four (x, y, z, Q). The four unknowns (x, y, z, Q) are found by performing a numerical minimization of a chi-square function. At each step of the minimization, an overdetermined fixed matrix (OFM) method is used to immediately retrieve the best "residual source" (x', y', z', Q'), given the values of (x, y, z, Q). In this way, all eight parameters Ix. y, z, Q, x', y', z', Q') are found, yet a numerical search of only four parameters (x, y, z, Q) is required. The DR method has been used to analyze lightning-caused (Delta)Es derived from multiple ground-based electric field measurements at the NASA Kennedy Space Center (KSC) and U.S. Air Force Eastern Range (ER). The accuracy of the DR method has been assessed by comparing retrievals with data provided by the lightning detection and ranging (LDAR) system at the KSC-ER. and from least squares error estimation theory, and the method is shown to be a useful "stand alone" charge retrieval tool. Since more than one charge distribution describes a finite set of (Delta)Es (i.e., solutions are nonunique), and since there can be appreciable differences in the physical characteristics of these solutions, not all DR solutions are physically acceptable. Hence. an alternative and more accurate method of analysis is introduced that uses LDAR data to constrain the geometry of the charge solutions. thereby removing physically unacceptable retrievals. The charge solutions derived from this method are shown to compare well with independent satellite- and ground-based observations of lightning m several Florida storms.

Koshak, W. J.↗
NASA NTRS2003

Unified Models of Turbulence and Nonlinear Wave Evolution in the Extended Solar Corona and Solar Wind

The PI (Cranmer) and Co-I (A. van Ballegooijen) made significant progress toward the goal of building a "unified model" of the dominant physical processes responsible for the acceleration of the solar wind. The approach outlined in the original proposal comprised two complementary pieces: (1) to further investigate individual physical processes under realistic coronal and solar wind conditions, and (2) to extract the dominant physical effects from simulations and apply them to a one-dimensional and time-independent model of plasma heating and acceleration. The accomplishments in the report period are thus divided into these two categories: 1a. Focused Study of Kinetic MHD Turbulence. We have developed a model of magnetohydrodynamic (MHD) turbulence in the extended solar corona that contains the effects of collisionless dissipation and anisotropic particle heating. A turbulent cascade is one possible way of generating small-scale fluctuations (easy to dissipate/heat) from a pre-existing population of low-frequency Alfven waves (difficult to dissipate/heat). We modeled the cascade as a combination of advection and diffusion in wavenumber space. The dominant spectral transfer occurs in the direction perpendicular to the background magnetic field. As expected from earlier models, this leads to a highly anisotropic fluctuation spectrum with a rapidly decaying tail in the parallel wavenumber direction. The wave power that decays to high enough frequencies to become ion cyclotron resonant depends on the relative strengths of advection and diffusion in the cascade. For the most realistic values of these parameters, though, there is insufficient power to heat protons and heavy ions. The dominant oblique waves undergo Landau damping, which implies strong parallel electron heating. We thus investigated the nonlinear evolution of the electron velocity distributions (VDFs) into parallel beams and discrete phase-space holes (similar to those seen in the terrestrial magnetosphere) which are an alternate means of heating protons via stochastic interactions similar to particle-particle collisions. 1b. Focused Study of the Multi-Mode Detailed Balance Formalism. The PI began to explore the feasibility of using the "weak turbulence," or detailed-balance theory of Tsytovich, Melrose, and others to encompass the relevant physics of the solar wind. This study did not go far, however, because if the "strong" MHD turbulence discussed above is a dominant player in the wind's acceleration region, this formalism is inherently not applicable to the corona. We will continue to study the various published approaches to the weak turbulence formalism, especially with an eye on ways to parameterize nonlinear wave reflection rates. 2. Building the Unified Model Code Architecture. We have begun developing the computational model of a time-steady open flux tube in the extended corona. The model will be "unified" in the sense that it will include (simultaneously for the first time) as many of the various proposed physical processes as possible, all on equal footing. To retain this generality, we have formulated the problem in two interconnected parts: a completely kinetic model for the particles, using the Monte Carlo approach, and a finite-difference approach for the self-consistent fluctuation spectra. The two codes are run sequentially and iteratively until complete consistency is achieved. The current version of the Monte Carlo code incorporates gravity, the zero-current electric field, magnetic mirroring, and collisions. The fluctuation code incorporates WKJ3 wave action conservation and the cascade/dissipation processes discussed above. The codes are being run for various test problems with known solutions. Planned additions to the codes include prescriptions for nonlinear wave steepening, kinetic velocity-space diffusion, and multi-mode coupling (including reflection and refraction).

Cranmer, Steven R.↗
NASA NTRS2004

Three-Dimensional High-Order Spectral Volume Method for Solving Maxwell's Equations on Unstructured Grids

A three-dimensional, high-order, conservative, and efficient discontinuous spectral volume (SV) method for the solutions of Maxwell's equations on unstructured grids is presented. The concept of discontinuous 2nd high-order loca1 representations to achieve conservation and high accuracy is utilized in a manner similar to the Discontinuous Galerkin (DG) method, but instead of using a Galerkin finite-element formulation, the SV method is based on a finite-volume approach to attain a simpler formulation. Conventional unstructured finite-volume methods require data reconstruction based on the least-squares formulation using neighboring cell data. Since each unknown employs a different stencil, one must repeat the least-squares inversion for every cell at each time step, or to store the inversion coefficients. In a high-order, three-dimensional computation, the former would involve impractically large CPU time, while for the latter the memory requirement becomes prohibitive. In the SV method, one starts with a relatively coarse grid of triangles or tetrahedra, called spectral volumes (SVs), and partition each SV into a number of structured subcells, called control volumes (CVs), that support a polynomial expansion of a desired degree of precision. The unknowns are cell averages over CVs. If all the SVs are partitioned in a geometrically similar manner, the reconstruction becomes universal as a weighted sum of unknowns, and only a few universal coefficients need to be stored for the surface integrals over CV faces. Since the solution is discontinuous across the SV boundaries, a Riemann solver is thus necessary to maintain conservation. In the paper, multi-parameter and symmetric SV partitions, up to quartic for triangle and cubic for tetrahedron, are first presented. The corresponding weight coefficients for CV face integrals in terms of CV cell averages for each partition are analytically determined. These discretization formulas are then applied to the integral form of the Maxwell equations. All numerical procedures for outer boundary, material interface, zonal interface, and interior SV face are unified with a single characteristic formulation. The load balancing in a massive parallel computing environment is therefore easier to achieve. A parameter is introduced in the Riemann solver to control the strength of the smoothing term. Important aspects of the data structure and its effects to communication and the optimum use of cache memory are discussed. Results will be presented for plane TE and TM waves incident on a perfectly conducting cylinder for up to fifth order of accuracy, and a plane wave incident on a perfectly conducting sphere for up to fourth order of accuracy. Comparisons are made with exact solutions for these cases.

Liu, Yen↗
NASA NTRS2002

A Thermodynamic Theory Of Solid Viscoelasticity. Part 1: Linear Viscoelasticity.

The present series of three consecutive papers develops a general theory for linear and finite solid viscoelasticity. Because the most important object for nonlinear studies are rubber-like materials, the general approach is specified in a form convenient for solving problems important for many industries that involve rubber-like materials. General linear and nonlinear theories for non-isothermal deformations of viscoelastic solids are developed based on the quasi-linear approach of non-equilibrium thermodynamics. In this, the first paper of the series, we analyze non-isothermal linear viscoelasticity, which is applicable in a range of small strains not only to all synthetic polymers and bio-polymers but also to some non-polymeric materials. Although the linear case seems to be well developed, there still are some reasons to implement a thermodynamic derivation of constitutive equations for solid-like, non-isothermal, linear viscoelasticity. The most important is the thermodynamic modeling of thermo-rheological complexity , i.e. different temperature dependences of relaxation parameters in various parts of relaxation spectrum. A special structure of interaction matrices is established for different physical mechanisms contributed to the normal relaxation modes. This structure seems to be in accord with observations, and creates a simple mathematical framework for both continuum and molecular theories of the thermo-rheological complex relaxation phenomena. Finally, a unified approach is briefly discussed that, in principle, allows combining both the long time (discrete) and short time (continuous) descriptions of relaxation behaviors for polymers in the rubbery and glassy regions.

Freed, Alan D.↗
NASA NTRS1992

Development of 3D electromagnetic modeling tools for airborne vehicles

The main goal of this project is to develop methodologies for scattering by airborne composite vehicles. Although our primary focus continues to be the development of a general purpose code for analyzing the entire structure as a single unit, a number of other tasks are also pursued in parallel with this effort. These tasks are important in testing the overall approach and in developing suitable models for materials coatings, junctions and, more generally, in assessing the effectiveness of the various parts comprising the final code. Here, we briefly discuss our progress on the five different tasks which were pursued during this period. Our progress on each of these tasks is described in the detailed reports (listed at the end of this report) and the memoranda included. The first task described below is, of course, the core of this project and deals with the development of the overall code. Undoubtedly, it is the outcome of the research which was funded by NASA-Ames and the Navy over the past three years. During this year we developed the first finite element code for scattering by structures of arbitrary shape and composition. The code employs a new absorbing boundary condition which allows termination of the finite element mesh only 0.3 lambda from the outer surface of the target. This leads to a remarkable reduction of the mesh size and is a unique feature of the code. Other unique features of this code include capabilities to model resistive sheets, impedance sheets and anisotropic materials. This last capability is the latest feature of the code and is still under development. The code has been extensively validated for a number of composite geometries and some examples are given. The validation of the code is still in progress for anisotropic and larger non-metallic geometries and cavities. The developed finite element code is based on a Galerkin's formulation and employs edge-based tetrahedral elements for discretizing the dielectric sections and the region between the target and the outer mesh termination boundary (ATB). This boundary is placed in conformity with the target's outer surface, thus resulting in additional reduction of the unknown count.

Volakis, John L.↗
NASA NTRS2004

The Influence of Mesh Density on the Impact Response of a Shuttle Leading-Edge Panel Finite Element Simulation

A study was performed to examine the influence of varying mesh density on an LS-DYNA simulation of a rectangular-shaped foam projectile impacting the space shuttle leading edge Panel 6. The shuttle leading-edge panels are fabricated of reinforced carbon-carbon (RCC) material. During the study, nine cases were executed with all possible combinations of coarse, baseline, and fine meshes of the foam and panel. For each simulation, the same material properties and impact conditions were specified and only the mesh density was varied. In the baseline model, the shell elements representing the RCC panel are approximately 0.2-in. on edge, whereas the foam elements are about 0.5-in. on edge. The element nominal edge-length for the baseline panel was halved to create a fine panel (0.1-in. edge length) mesh and doubled to create a coarse panel (0.4-in. edge length) mesh. In addition, the element nominal edge-length of the baseline foam projectile was halved (0.25-in. edge length) to create a fine foam mesh and doubled (1.0- in. edge length) to create a coarse foam mesh. The initial impact velocity of the foam was 775 ft/s. The simulations were executed in LS-DYNA version 960 for 6 ms of simulation time. Contour plots of resultant panel displacement and effective stress in the foam were compared at five discrete time intervals. Also, time-history responses of internal and kinetic energy of the panel, kinetic and hourglass energy of the foam, and resultant contact force were plotted to determine the influence of mesh density. As a final comparison, the model with a fine panel and fine foam mesh was executed with slightly different material properties for the RCC. For this model, the average degraded properties of the RCC were replaced with the maximum degraded properties. Similar comparisons of panel and foam responses were made for the average and maximum degraded models.

Jackson, Karen E.↗
NASA NTRS1994

Methodology for sensitivity analysis, approximate analysis, and design optimization in CFD for multidisciplinary applications

The straightforward automatic-differentiation and the hand-differentiated incremental iterative methods are interwoven to produce a hybrid scheme that captures some of the strengths of each strategy. With this compromise, discrete aerodynamic sensitivity derivatives are calculated with the efficient incremental iterative solution algorithm of the original flow code. Moreover, the principal advantage of automatic differentiation is retained (i.e., all complicated source code for the derivative calculations is constructed quickly with accuracy). The basic equations for second-order sensitivity derivatives are presented; four methods are compared. Each scheme requires that large systems are solved first for the first-order derivatives and, in all but one method, for the first-order adjoint variables. Of these latter three schemes, two require no solutions of large systems thereafter. For the other two for which additional systems are solved, the equations and solution procedures are analogous to those for the first order derivatives. From a practical viewpoint, implementation of the second-order methods is feasible only with software tools such as automatic differentiation, because of the extreme complexity and large number of terms. First- and second-order sensitivities are calculated accurately for two airfoil problems, including a turbulent flow example; both geometric-shape and flow-condition design variables are considered. Several methods are tested; results are compared on the basis of accuracy, computational time, and computer memory. For first-order derivatives, the hybrid incremental iterative scheme obtained with automatic differentiation is competitive with the best hand-differentiated method; for six independent variables, it is at least two to four times faster than central finite differences and requires only 60 percent more memory than the original code; the performance is expected to improve further in the future.

Taylor, Arthur C., III↗
NASA NTRS1996

Variational Methods in Sensitivity Analysis and Optimization for Aerodynamic Applications

Variational methods (VM) sensitivity analysis, which is the continuous alternative to the discrete sensitivity analysis, is employed to derive the costate (adjoint) equations, the transversality conditions, and the functional sensitivity derivatives. In the derivation of the sensitivity equations, the variational methods use the generalized calculus of variations, in which the variable boundary is considered as the design function. The converged solution of the state equations together with the converged solution of the costate equations are integrated along the domain boundary to uniquely determine the functional sensitivity derivatives with respect to the design function. The determination of the sensitivity derivatives of the performance index or functional entails the coupled solutions of the state and costate equations. As the stable and converged numerical solution of the costate equations with their boundary conditions are a priori unknown, numerical stability analysis is performed on both the state and costate equations. Thereafter, based on the amplification factors obtained by solving the generalized eigenvalue equations, the stability behavior of the costate equations is discussed and compared with the state (Euler) equations. The stability analysis of the costate equations suggests that the converged and stable solution of the costate equation is possible only if the computational domain of the costate equations is transformed to take into account the reverse flow nature of the costate equations. The application of the variational methods to aerodynamic shape optimization problems is demonstrated for internal flow problems at supersonic Mach number range. The study shows, that while maintaining the accuracy of the functional sensitivity derivatives within the reasonable range for engineering prediction purposes, the variational methods show a substantial gain in computational efficiency, i.e., computer time and memory, when compared with the finite difference sensitivity analysis.

Ibrahim, A. H.↗
NASA NTRS2016

Scattering and Diffraction of Electromagnetic Radiation: An Effective Probe to Material Structure

Scattered electromagnetic waves from material bodies of different forms contain, in an intricate way, precise information on the intrinsic, geometrical and physical properties of the objects. Scattering theories, ever deepening, aim to provide dependable interpretation and prediction to the complicated interaction of electromagnetic radiation with matter. There are well-established multiple-scattering formulations based on classical electromagnetic theories. An example is the Generalized Multi-particle Mie-solution (GMM), which has recently been extended to a special version ̶ the GMM-PA approach, applicable to finite periodic arrays consisting of a huge number (e.g., >>106) of identical scattering centers [1]. The framework of the GMM-PA is nearly complete. When the size of the constituent unit scatterers becomes considerably small in comparison with incident wavelength, an appropriate array of such small element volumes may well be a satisfactory representation of a material entity having an arbitrary structure. X-ray diffraction is a powerful characterization tool used in a variety of scientific and technical fields, including material science. A diffraction pattern is nothing more than the spatial distribution of scattered intensity, determined by the distribution of scattering matter by way of its Fourier transform [1]. Since all linear dimensions entered into Maxwell's equations are normalized by wavelength, an analogy exists between optical and X-ray diffraction patterns. A large set of optical diffraction patterns experimentally obtained can be found in the literature [e.g., 2,3]. Theoretical results from the GMM-PA have been scrutinized using a large collection of publically accessible, experimentally obtained Fraunhofer diffraction patterns. As far as characteristic structures of the patterns are concerned, theoretical and experimental results are in uniform agreement; no exception has been found so far. Closely connected with the spatial distribution of scattered intensities are cross sections, such as for extinction, scattering, absorption, and radiation pressure, as a critical type of key quantity addressed in most theoretical and experimental studies of radiative scattering. Cross sections predicted from different scattering theories are supposed to be in general agreement. For objects of irregular shape, the GMM-PA solutions can be compared with the highly flexible Discrete Dipole Approximation (DDA) [4,5] when dividing a target to no more than ~106 unit cells. Also, there are different ways to calculate the cross sections in the GMM-PA, providing an additional means to examine the accuracy of the numerical solutions and to unveil potential issues concerning the theoretical formulations and numerical aspects. To solve multiple scattering by an assembly of material volumes through classical theories such as the GMM-PA, the radiative properties of the component scatterers, the complex refractive index in particular, must be provided as input parameters. When using a PA to characterize a material body, this involves the use of an adequate theoretical tool, an effective medium theory, to connect Maxwell's phenomenogical theory with the atomistic theory of matter. In the atomic theory, one regards matter as composed of interacting particles (atoms and molecules) embedded in the vacuum [6]. However, the radiative properties of atomic-scaled particles are known to be substantially different from bulk materials. Intensive research efforts in the fields of cluster science and nanoscience attempt to bridge the gap between bulk and atom and to understand the transition from classical to quantum physics. The GMM-PA calculations, which place virtually no restriction on the component-particle size, might help to gain certain insight into the transition.

Xu, Yu-Lin↗