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NASA NTRS2002

CAPRI: Using a Geometric Foundation for Computational Analysis and Design

CAPRI (Computational Analysis Programming Interface) is a software development tool intended to make computerized design, simulation and analysis faster and more efficient. The computational steps traditionally taken for most engineering analysis (Computational Fluid Dynamics (CFD), structural analysis, etc.) are: Surface Generation, usually by employing a Computer Aided Design (CAD) system; Grid Generation, preparing the volume for the simulation; Flow Solver, producing the results at the specified operational point; Post-processing Visualization, interactively attempting to understand the results. It should be noted that the structures problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go IGES files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D) data formats and the upcoming CGNS). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Instead of the serial approach to analysis, CAPRI takes a geometry centric approach. CAPRI is a software building tool-kit that refers to two ideas: (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. The connection to the geometry is made through an Application Programming Interface (API) and not a file system.

Haimes, Robert↗
NASA NTRS1998

Legacy Code Modernization

Over the past decade, high performance computing has evolved rapidly; systems based on commodity microprocessors have been introduced in quick succession from at least seven vendors/families. Porting codes to every new architecture is a difficult problem; in particular, here at NASA, there are many large CFD applications that are very costly to port to new machines by hand. The LCM ("Legacy Code Modernization") Project is the development of an integrated parallelization environment (IPE) which performs the automated mapping of legacy CFD (Fortran) applications to state-of-the-art high performance computers. While most projects to port codes focus on the parallelization of the code, we consider porting to be an iterative process consisting of several steps: 1) code cleanup, 2) serial optimization,3) parallelization, 4) performance monitoring and visualization, 5) intelligent tools for automated tuning using performance prediction and 6) machine specific optimization. The approach for building this parallelization environment is to build the components for each of the steps simultaneously and then integrate them together. The demonstration will exhibit our latest research in building this environment: 1. Parallelizing tools and compiler evaluation. 2. Code cleanup and serial optimization using automated scripts 3. Development of a code generator for performance prediction 4. Automated partitioning 5. Automated insertion of directives. These demonstrations will exhibit the effectiveness of an automated approach for all the steps involved with porting and tuning a legacy code application for a new architecture.

Hribar, Michelle R.↗
NASA NTRS2002

New Approaches for Exploration Beyond Low Earth Orbit

Through the work of the NASA Exploration Team (NEXT), innovations in mission architectures have been developed. Missions beyond low Earth orbit have been dramatically simplified through new combinations in the application of advanced technologies and mission design. These concepts enable a stepping stone approach to discovery driven, technology enabled exploration. The architectures have evolved from the interest in easily reaching the poles of the moon, to take advantage of the water ice that is believed to exist in the permanently dark craters. The Polar Regions also have areas that are consistently sunlit, providing a constant source of power. By staging these missions from the Earth-Moon Lagrange point, L1, other sites on the lunar surface can be reached as easily as the polar sites. Through studying this approach to lunar exploration, and combining new trajectory approaches the staging of other missions from L1 has begun to look attractive. The possibilities of missions include the assembly and maintenance of arrays of telescopes for emplacement at the Earth-Sun L2, and travel to Mars. The resulting numbers and masses of vehicles required are greatly reduced. Vehicle design concepts are developed for proof of concept, to validate mission approaches and understand the value of new technologies. The stepping stone approach employs an incremental buildup of capabilities; allowing for decision points on exploration objectives. It enables testing of technologies to achieve greater reliability and understanding of costs for the next steps in exploration.

Cooke, D. R.↗
NASA NTRS2002

An Efficient Scheme for Updating Sparse Cholesky Factors

Raghavan had earlier developed the software package DCSPACK which can be used for solving sparse linear systems where the coefficient matrix is symmetric and positive definite (this project was not funded by NASA but by agencies such as NSF). DSCPACK-S is the serial code and DSCPACK-P is a parallel implementation suitable for multiprocessors or networks-of-workstations with message passing using MCI. The main algorithm used is the Cholesky factorization of a sparse symmetric positive positive definite matrix A = LL(T). The code can also compute the factorization A = LDL(T). The complexity of the software arises from several factors relating to the sparsity of the matrix A. A sparse N x N matrix A has typically less that cN nonzeroes where c is a small constant. If the matrix were dense, it would have O(N2) nonzeroes. The most complicated part of such sparse Cholesky factorization relates to fill-in, i.e., zeroes in the original matrix that become nonzeroes in the factor L. An efficient implementation depends to a large extent on complex data structures and on techniques from graph theory to reduce, identify, and manage fill. DSCPACK is based on an efficient multifrontal implementation with fill-managing algorithms and implementation arising from earlier research by Raghavan and others. Sparse Cholesky factorization is typically a four step process: (1) ordering to compute a fill-reducing numbering, (2) symbolic factorization to determine the nonzero structure of L, (3) numeric factorization to compute L, and, (4) triangular solution to solve L(T)x = y and Ly = b. The first two steps are symbolic and are performed using the graph of the matrix. The numeric factorization step is of dominant cost and there are several schemes for improving performance by exploiting the nested and dense structure of groups of columns in the factor. The latter are aimed at better utilization of the cache-memory hierarchy on modem processors to prevent cache-misses and provide execution rates (operations/second) that are close to the peak rates for dense matrix computations. Currently, EPISCOPACY is being used in an application at NASA directed by J. Newman and M. James. We propose the implementation of efficient schemes for updating the LL(T) or LDL(T) factors computed in DSCPACK-S to meet the computational requirements of their project. A brief description is provided in the next section.

Raghavan, Padma↗
NASA NTRS2002

Analysis of High Order Difference Methods for Multiscale Complex Compressible Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes with incremental studies was initiated. Here we further refine the analysis on, and improve the understanding of the adaptive numerical dissipation control strategy. Basically, the development of these schemes focuses on high order nondissipative schemes and takes advantage of the progress that has been made for the last 30 years in numerical methods for conservation laws, such as techniques for imposing boundary conditions, techniques for stability at shock waves, and techniques for stable and accurate long-time integration. We concentrate on high order centered spatial discretizations and a fourth-order Runge-Kutta temporal discretizations as the base scheme. Near the bound-aries, the base scheme has stable boundary difference operators. To further enhance stability, the split form of the inviscid flux derivatives is frequently used for smooth flow problems. To enhance nonlinear stability, linear high order numerical dissipations are employed away from discontinuities, and nonlinear filters are employed after each time step in order to suppress spurious oscillations near discontinuities to minimize the smearing of turbulent fluctuations. Although these schemes are built from many components, each of which is well-known, it is not entirely obvious how the different components be best connected. For example, the nonlinear filter could instead have been built into the spatial discretization, so that it would have been activated at each stage in the Runge-Kutta time stepping. We could think of a mechanism that activates the split form of the equations only at some parts of the domain. Another issue is how to define good sensors for determining in which parts of the computational domain a certain feature should be filtered by the appropriate numerical dissipation. For the present study we employ a wavelet technique introduced in as sensors. Here, the method is briefly described with selected numerical experiments.

Sjoegreen, Bjoern↗
NASA NTRS2002

Higher Order Time Integration Schemes for the Unsteady Navier-Stokes Equations on Unstructured Meshes

The efficiency gains obtained using higher-order implicit Runge-Kutta schemes as compared with the second-order accurate backward difference schemes for the unsteady Navier-Stokes equations are investigated. Three different algorithms for solving the nonlinear system of equations arising at each timestep are presented. The first algorithm (NMG) is a pseudo-time-stepping scheme which employs a non-linear full approximation storage (FAS) agglomeration multigrid method to accelerate convergence. The other two algorithms are based on Inexact Newton's methods. The linear system arising at each Newton step is solved using iterative/Krylov techniques and left preconditioning is used to accelerate convergence of the linear solvers. One of the methods (LMG) uses Richardson's iterative scheme for solving the linear system at each Newton step while the other (PGMRES) uses the Generalized Minimal Residual method. Results demonstrating the relative superiority of these Newton's methods based schemes are presented. Efficiency gains as high as 10 are obtained by combining the higher-order time integration schemes with the more efficient nonlinear solvers.

Jothiprasad, Giridhar↗
NASA NTRS2002

Dynamical Approach Study of Spurious Numerics in Nonlinear Computations

The last two decades have been an era when computation is ahead of analysis and when very large scale practical computations are increasingly used in poorly understood multiscale complex nonlinear physical problems and non-traditional fields. Ensuring a higher level of confidence in the predictability and reliability (PAR) of these numerical simulations could play a major role in furthering the design, understanding, affordability and safety of our next generation air and space transportation systems, and systems for planetary and atmospheric sciences, and in understanding the evolution and origin of life. The need to guarantee PAR becomes acute when computations offer the ONLY way of solving these types of data limited problems. Employing theory from nonlinear dynamical systems, some building blocks to ensure a higher level of confidence in PAR of numerical simulations have been revealed by the author and world expert collaborators in relevant fields. Five building blocks with supporting numerical examples were discussed. The next step is to utilize knowledge gained by including nonlinear dynamics, bifurcation and chaos theories as an integral part of the numerical process. The third step is to design integrated criteria for reliable and accurate algorithms that cater to the different multiscale nonlinear physics. This includes but is not limited to the construction of appropriate adaptive spatial and temporal discretizations that are suitable for the underlying governing equations. In addition, a multiresolution wavelets approach for adaptive numerical dissipation/filter controls for high speed turbulence, acoustics and combustion simulations will be sought. These steps are corner stones for guarding against spurious numerical solutions that are solutions of the discretized counterparts but are not solutions of the underlying governing equations.

Yee, H. C.↗
NASA NTRS2003

Sulfur Oxidation and Contrail Precursor Chemistry

Sulfuric acid (H2SO4), formed in commercial aircraft operations via fuel-S (goes to) SO2 (goes to) SO3 (goes to) H2SO4 plays an important role in the formation of contrails. It is believed that the first step occurs inside the combustor, the second step in the engine exit nozzle, and the third step in the exhaust plume. Thus, measurements of the sulfur oxidation rates are critical to the understanding of contrail formation. Field measurements of contrails formed behind commercial aircraft indicate that significantly greater conversion of fuel-bound sulfur to sulfate aerosol occurs than can be explained by our current knowledge of contrail physics and chemistry. The conversion of sulfur from S(IV) to S(VI) oxidation state, required for sulfate aerosol formation, is thermodynamically favored for the conditions that exist within jet engines but is kinetically disfavored. The principal reaction pathway is O+SO2+M (goes to) SO3+M. The rates of this reaction have never been measured in the temperature and pressure regimes available to aircraft operation. In the first year (FY02) of this project, we performed a series of experiments to elucidate the rate information for the O+SO2+M (goes to) SO3+M reaction. The work performed is described following the proposed work plan. Because we used the H2/O2 system for an O-atom source and rate coefficients were obtained via computer simulation, construction of a reaction mechanism and either recalculation or estimation of thermodynamic properties of H(x)SO(y) species are described first.

DeWitt, Kenneth J.↗
NASA NTRS2003

Pathways to Colonization

The steps required for space colonization are many to grow from our current 3-person International Space Station, now under construction, to an infrastructure that can support hundreds and eventually thousands of people in space. This paper will summarize the author's findings from numerous studies and workshops on related subjects and identify some of the critical next steps toward space colonization. Findings will be drawn from the author s previous work on space colony design, space infrastructure workshops, and various studies that addressed space policy. In conclusion, this paper will note that significant progress has been made on space facility construction through the International Space Station program, and that significant efforts are needed in the development of new reusable Earth to Orbit transportation systems. The next key steps will include reusable in space transportation systems supported by in space propellant depots, the continued development of inflatable habitat and space elevator technologies, and the resolution of policy issues that will establish a future vision for space development.

Smitherman, David V., Jr.↗
NASA NTRS2003

Migration of Dust Particles from Comet 2P Encke

We investigated the migration of dust particles under the gravitational influence of all planets (except for Pluto), radiation pressure, Poynting-Robertson drag and solar wind drag for Beta equal to 0.002, 0.004, 0.01, 0.05, 0.1, 0.2, and 0.4. For silicate particles such values of Beta correspond to diameters equal to about 200, 100, 40, 9, 4, 2, and 1 microns, respectively. We used the Bulirsh-Stoer method of integration, and the relative error per integration step was taken to be less than lo-'. Initial orbits of the particles were close to the orbit of Comet 2P Encke. We considered initial particles near perihelion (runs denoted as Delta tsub o, = 0), near aphelion (Delta tsub o, = 0.5), and also studied their initial positions when the comet moved for Pa/4 after perihelion passage (such runs are denoted as Delta tsub o, =i 0.25), where Pa is the period of the comet. Variations in time T when perihelion was passed was varied with a step 0.1 day for series 'S' and with a step 1 day for series 'L'. For each Beta we considered N = 101 particles for "S" runs and 150 particles for "L" runs.

Ipatov, S. I.↗
NASA NTRS2003

Surface Characterization of 3C-SiC Mesa Heterofilms: Evidence for Growth by Edge/Corner Nucleation Mechanism

This paper presents the first detailed observations of unique surface morphologies of 3C-Sic films grown on 4W6H-SIC mesas by the step-free surface heteroepitaxy technique. The top surfaces of 3C-Sic films were extensively studied by optical microscopy and atomic force microscopy (AFM) as both film thickness (i.e,, growth time) and growth temperature (i.e., terrace nucleation rate) were varied following complete coverage of each 4W6H mesa by an initial 3C-Sic film. Almost all surface steps observed by AFM were 0.25 nm, the height of a single Si-C bilayer. However, strikingly different step patterns were observed, suggesting that radically different processes dominate the nucleation of new 3C-Sic bilayers on top of existing 3C-Sic film surfaces.

Trunek, Andrew J.↗
NASA NTRS2003

Continuous-Time Bilinear System Identification

The objective of this paper is to describe a new method for identification of a continuous-time multi-input and multi-output bilinear system. The approach is to make judicious use of the linear-model properties of the bilinear system when subjected to a constant input. Two steps are required in the identification process. The first step is to use a set of pulse responses resulting from a constant input of one sample period to identify the state matrix, the output matrix, and the direct transmission matrix. The second step is to use another set of pulse responses with the same constant input over multiple sample periods to identify the input matrix and the coefficient matrices associated with the coupling terms between the state and the inputs. Numerical examples are given to illustrate the concept and the computational algorithm for the identification method.

Juang, Jer-Nan↗
NASA NTRS2003

Dissociative Ionization and Product Distributions of Benzene and Pyridine by Electron Impact

We report a theoretical study of the dissociative ionization (DI) and product distributions of benzene (C6H6) and pyridine (C5H5N) from their low-lying ionization channels. Our approach makes use of the fact that electronic motion is much faster than nuclear motion allowing DI to be treated as a two-step process. The first step is the electron-impact ionization resulting in an ion with the same nuclear geometry as the neutral molecule. In the second step, the nuclei relax from the initial geometry and undergo unimolecular dissociation. For the ionization process we use the improved binary-encounter dipole (iBED) model [W.M. Huo, Phys. Rev. A64,042719-I (2001)]. For the unimolecular dissociation, we use multiconfigurational self-consistent field (MCSCF) methods to determine the steepest descent pathways to the possible product channels. More accurate methods are then used to obtain better energetics of the paths which are used to determine unimolecular dissociation probabilities and product distributions. Our analysis of the dissociation products and the thresholds of their productions for benzene are compared with the recent dissociative photoionization meausurements of benzene by Feng et al. [R. Feng, G. Cooper, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,211 (2002)] and the dissociative photoionization measurements of pyridine by Tixier et al. [S. Tixier, G. Cooper, R. Feng, C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 123,185 (2002)] using dipole (e,e+ion) coincidence spectroscopy.

Dateo, Christopher E.↗
NASA NTRS2003

Dissociative Ionization of Aromatic and Heterocyclic Molecules

Space radiation poses a major health hazard to humans in space flight. The high-energy charged particles in space radiation ranging from protons to high atomic number, high-energy (HZE) particles, and the secondary species they produce, attack DNA, cells, and tissues. Of the potential hazards, long-term health effects such as carcinogenesis are likely linked to the DNA lesions caused by secondary electrons in the 1 - 30 eV range. Dissociative ionization (DI) is one of the electron collision processes that can damage the DNA, either directly by causing a DNA lesion, or indirectly by producing radicals and cations that attack the DNA. To understand this process, we have developed a theoretical model for DI. Our model makes use of the fact that electron motion is much faster than nuclear motion and assumes DI proceeds through a two-step process. The first step is electron-impact ionization resulting in a particular state of the molecular ion in the geometry of the neutral molecule. In the second step the ion undergoes unimolecular dissociation. Thus the DI cross section sigma(sup DI)(sub a) for channel a is given by sigma(sup DI)(sub a) = sigma(sup I)(sub a) P(sub D) with sigma(sup I)(sub a) the ionization cross section of channel a and P(sub D) the dissociation probability. This model has been applied to study the DI of H2O, NH3, and CH4, with results in good agreement with experiment. The ionization cross section sigma(sup I)(sub a) was calculated using the improved binary encounter-dipole model and the unimolecular dissociation probability P(sub D) obtained by following the minimum energy path determined by the gradients and Hessians of the electronic energy with respect to the nuclear coordinates of the ion. This model is used to study the DI from the low-lying channels of benzene and pyridine to understand the different product formation in aromatic and heterocyclic molecules. DI study of the DNA base thymine is underway. Solvent effects will also be discussed.

Huo, Winifred M.↗
NASA NTRS2003

Combustion Of Moving Droplets And Of Droplets Suspended Within A Convective Environment: Transient Numerical Results

The problem considered is that of a single-component liquid fuel (n-heptane) droplet undergoing evaporation and combustion in a hot, convective, low pressure, zero-gravity environment of infinite expanse. For a moving droplet, the relative velocity (U(sub infinity)) between the droplet and freestream is subject to change due to the influence of the drag force on the droplet. For a suspended droplet, the relative velocity is kept constant. The governing equations for the gas-phase and the liquid-phase consist of the unsteady, axisymmetric equations of mass, momentum, species (gas-phase only) and energy conservation. Interfacial conservation equations are employed to couple the two phases. Variable properties are used in the gas- and liquid-phase. Multicomponent diffusion in the gas-phase is accounted for by solving the Stefan-Maxwell equations for the species diffusion velocities. A one-step overall reaction is used to model the combustion. The governing equations are discretized using the finite volume and SIMPLEC methods. A colocated grid is adopted. Hyperbolic tangent stretching functions are used to concentrate grid points near the fore and aft lines of symmetry and at the droplet surface in both the gas- and liquid-phase. The discretization equations are solved using the ADI method with the TDMA used on each line of the two alternating directions. Iterations are performed within each time-step until convergence is achieved. The grid spacing, size of the computational domain and time-step were tested to ensure that all solutions are independent of these parameters. A detailed discussion of the numerical model is given.

Gogos, George↗
NASA NTRS2004

A CAD Approach to Integrating NDE With Finite Element

Nondestructive evaluation (NDE) is one of several technologies applied at NASA Glenn Research Center to determine atypical deformities, cracks, and other anomalies experienced by structural components. NDE consists of applying high-quality imaging techniques (such as x-ray imaging and computed tomography (CT)) to discover hidden manufactured flaws in a structure. Efforts are in progress to integrate NDE with the finite element (FE) computational method to perform detailed structural analysis of a given component. This report presents the core outlines for an in-house technical procedure that incorporates this combined NDE-FE interrelation. An example is presented to demonstrate the applicability of this analytical procedure. FE analysis of a test specimen is performed, and the resulting von Mises stresses and the stress concentrations near the anomalies are observed, which indicates the fidelity of the procedure. Additional information elaborating on the steps needed to perform such an analysis is clearly presented in the form of mini step-by-step guidelines.

Abdul-Aziz, Ali↗
NASA NTRS2003

The Role of Convection and Growth Competition on Phase Selection in Microgravity

For a wide range of compositions, Fe-Cr-Ni alloys can solidify by a two-step process: a metastable solid forms first, subsequently transforming into the stable solid phase. This two-step solidification produces a profoundly different microstructure, and therefore different properties, in the final solid. The delay time between the two steps of the solidification process varies from microseconds to seconds. This delay time is a strong function of composition and a weak function of the undercooling of the melt below the metastable liquidus. From the results obtained during the MSL-1 mission and in ground based electrostatic levitation testing at NASA MSFC, we know that convection also has a significant effect on the delay time. By examining the effect of convection on delay time over a wide range of convection, for several different alloys, we can gain a better understanding and better control of the microstructural evolution and final structure of stainless steel alloys. MSFC provides ESL for ground-based testing in a low-convection state, and the numerical modeling that enables estimation of the convection levels under the different process conditions.

Source record↗
NASA NTRS2004

A Revised Approach to the ULDB Design

The National Aeronautics and Space Administration Balloon Program has experienced problems in the scaling up of the proposed Ultra Long Duration Balloon. Full deployment of the balloon envelope has been the issue for the larger balloons. There are a number of factors that contribute to this phenomenon. Analytical treatments of the deployment issue are currently underway. It has also been acknowledged that the current fabrication approach using foreshortening is costly, labor intensive, and requires significant handling during production thereby increasing the chances of inducing damage to the envelope. Raven Industries has proposed a new design and fabrication approach that should increase the probability of balloon deployment, does not require foreshortening, will reduce the handling, production labor, and reduce the final balloon cost. This paper will present a description of the logic and approach used to develop this innovation. This development consists of a serial set of steps with decision points that build upon the results of the previous steps. The first steps include limited material development and testing. This will be followed by load testing of bi-axial reinforced cylinders to determine the effect of eliminating the foreshortening. This series of tests have the goal of measuring the strain in the material as it is bi-axially loaded in a condition that closely replicated the application in the full-scale balloon. Constant lobe radius pumpkin shaped test structures will be designed and analyzed. This matrix of model tests, in conjunction with the deployment analyses, will help develop a curve that should clearly present the deployment relationship for this kind of design. This will allow the "design space" for this type of balloon to be initially determined. The materials used, analyses, and ground testing results of both cylinders and small pumpkin structures will be presented. Following ground testing, a series of test flights, staged in increments of increasing suspended load and balloon volume, will be conducted. The first small scale test flight has been proposed for early Spring 2004. Results of this test flight of this new design and approach will presented. Two additional domestic test flights from Ft. Sumner, New Mexico, and Palestine, Texas, and one circumglobal test flight from Australia are planned as part of this development. Future plans for both ground testing and test flights will also be presented.

Smith, Michael↗