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NASA NTRS2001

Development and Validation of High Performance Unshrouded Centrifugal Impeller

The feasibility of using a two-stage unshrouded impeller turbopump to replace the current three-stage reusable launch vehicle engine shrouded impeller hydrogen pump has been evaluated from the standpoint of turbopump weight reduction and overall payload improvement. These advantages are a by-product of the higher tip speeds that an unshrouded impeller can sustain. The issues associated with the effect of unshrouded impeller tip clearance on pump efficiency and head have been evaluated with one-dimensional tools and full three-dimensional rotordynamic fluid reaction forces and coefficients have been established through time dependent computational fluid dynamics (CFD) simulation of the whole 360 degree impeller with different rotor eccentricities and whirling ratios. Unlike the shrouded impeller, the unshrouded impeller forces are evaluated as the sum of the pressure forces on the blade and the pressure forces on the hub using the CFD results. The turbopump axial thrust control has been optimized by adjusting the first stage impeller backend wear ring seal diameter and diverting the second stage backend balance piston flow to the proper location. The structural integrity associated with the high tip speed has been checked by analyzing a 3D-Finite Element Model at maximum design conditions (6% higher than the design speed). This impeller was fabricated and tested in the NASA Marshall Space Flight Center water-test rig. The experimental data will be compared with the analytical predictions and presented in another paper. The experimental data provides validation data for the numerical design and analysis methodology. The validated numerical methodology can be used to help design different unshrouded impeller configurations.

Chen, Wei-Chung↗

NASA NTRS2001

Experimental and Computational Study of Trapped Vortex Combustor Sector Rig with Tri-pass Diffuser

The Trapped Vortex Combustor (TVC) potentially offers numerous operational advantages over current production gas turbine engine combustors. These include lower weight, lower pollutant emissions, effective flame stabilization, high combustion efficiency, excellent high altitude relight capability, and operation in the lean burn or RQL (Rich burn/Quick mix/Lean burn) modes of combustion. The present work describes the operational principles of the TVC, and provides detailed performance data on a configuration featuring a tri-pass diffusion system. Performance data include EINOx (NO(sub x) emission index) results for various fuel-air ratios and combustor residence times, combustion efficiency as a function of combustor residence time, and combustor lean blow-out (LBO) performance. Computational fluid dynamics (CFD) simulations using liquid spray droplet evaporation and combustion modeling are performed and related to flow structures observed in photographs of the combustor. The CFD results are used to understand the aerodynamics and combustion features under different fueling conditions. Performance data acquired to date are favorable in comparison to conventional gas turbine combustors. Further testing over a wider range of fuel-air ratios, fuel flow splits, and pressure ratios is in progress to explore the TVC performance. In addition, alternate configurations for the upstream pressure feed, including bi-pass diffusion schemes, as well as variations on the fuel injection patterns, are currently in test and evaluation phases.

Hendricks, Robert C.↗

NASA NTRS2000

Construction and Utilization of a Beowulf Computing Cluster: A User's Perspective

Lockheed Martin Space Operations - Stennis Programs (LMSO) at the John C Stennis Space Center (NASA/SSC) has designed and built a Beowulf computer cluster which is owned by NASA/SSC and operated by LMSO. The design and construction of the cluster are detailed in this paper. The cluster is currently used for Computational Fluid Dynamics (CFD) simulations. The CFD codes in use and their applications are discussed. Examples of some of the work are also presented. Performance benchmark studies have been conducted for the CFD codes being run on the cluster. The results of two of the studies are presented and discussed. The cluster is not currently being utilized to its full potential; therefore, plans are underway to add more capabilities. These include the addition of structural, thermal, fluid, and acoustic Finite Element Analysis codes as well as real-time data acquisition and processing during test operations at NASA/SSC. These plans are discussed as well.

Woods, Judy L.↗

NASA NTRS2001

Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites

Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and van der Waals forces for polymer-nanotube interface have been used to investigate thermal expansion and diffusion characteristics of carbon nanotube-polyethylene composites. Addition of carbon nanotubes to polymer matrix is found to significantly increase the glass transition temperature Tg, and thermal expansion and diffusion coefficients in the composite above Tg. The increase has been attributed to the temperature dependent increase of the excluded volume for the polymer chains, and the findings could have implications in the composite processing, coating and painting applications.

Wei, Chengyu↗

NASA NTRS1997

Peptide Folding and Translocation Across the Water-Membrane Interface

The ability of small peptides to organize at aqueous interfaces was examined by performing a series of large-scale, molecular dynamics computer simulations of several peptides composed of two amino acids, nonpolar leucine (L) and polar glutamine (Q). The peptides differed in size and sequence of the amino acids. Studies on dipeptides LL, LQ, QL and QQ were extended to two heptamers, LQQLLQL and LQLQLQL, designed to maximize interfacial stability of an alpha-helix and a beta-strand, respectively, by exposing polar side chains to water and nonpolar side chains to a nonpolar phase. Finally, a transition of an undecamer, composed entirely of leucine residues, from a disordered structure in water to an alpha-helix in a nonpolar phase representing the interior of the membrane was investigated. Complete folding of a peptide in solution was accomplished for the first time in computer simulations. The simulations revealed several basic principles governing the sequence-dependent organization of peptides at interfaces. Short peptides tend to accumulate at interfaces and acquire ordered structures, providing that they have a proper sequence of polar and nonpolar amino acids. The dominant factor determining the interfacial structure of peptides is the hydrophobic effect, which is manifested at aqueous interfaces as a tendency for polar and nonpolar groups of the solute to segregate into the aqueous and nonpolar phases, respectively. If peptides consist of nonpolar residue's only, they become inserted into the nonpolar phase. As demonstrated by the example of the leucine undecamer, such peptides fold into an alpha-helix as they partition into the nonpolar medium. The folding proceeds through an intermediate, called 3-10-helix, which remains in equilibrium with the alpha-helix. Once in the nonpolar environment, the peptides can readily change their orientation with respect to the interface from parallel to perpendicular, especially in response to local electric fields. The ability of nonpolar peptides to modify both the structure and orientation with respect to the interface from parallel to perpendicular, especially in response to local electric fields. The ability of nonpolar peptides to modify both the structure and orientation with changing external conditions may have provided a simple mechanism of transmitting signals from the environment to the interior of a cell.

Pohorille, Andrew↗

NASA NTRS1998

Nanoscale Etching and Indentation of Silicon Surfaces with Carbon Nanotubes

The possibility of nanolithography of silicon and germanium surfaces with bare carbon nanotube tips of scanning probe microscopy devices is considered with large scale classical molecular dynamics (MD) simulations employing Tersoff's reactive many-body potential for heteroatomic C/Si/Ge system. Lithography plays a key role in semiconductor manufacturing, and it is expected that future molecular and quantum electronic devices will be fabricated with nanolithographic and nanodeposition techniques. Carbon nanotubes, rolled up sheets of graphene made of carbon, are excellent candidates for use in nanolithography because they are extremely strong along axial direction and yet extremely elastic along radial direction. In the simulations, the interaction of a carbon nanotube tip with silicon surfaces is explored in two regimes. In the first scenario, the nanotubes barely touch the surface, while in the second they are pushed into the surface to make "nano holes". The first - gentle scenario mimics the nanotube-surface chemical reaction induced by the vertical mechanical manipulation of the nanotube. The second -digging - scenario intends to study the indentation profiles. The following results are reported in the two cases. In the first regime, depending on the surface impact site, two major outcomes outcomes are the selective removal of either a single surface atom or a surface dimer off the silicon surface. In the second regime, the indentation of a silicon substrate by the nanotube is observed. Upon the nanotube withdrawal, several surface silicon atoms are adsorbed at the tip of the nanotube causing significant rearrangements of atoms comprising the surface layer of the silicon substrate. The results are explained in terms of relative strength of C-C, C-Si, and Si-Si bonds. The proposed method is very robust and does not require applied voltage between the nanotube tips and the surface. The implications of the reported controllable etching and hole-creating for nanolithography on silicon are discussed in detail.

Dzegilenko, Fedor N.↗

NASA NTRS2002

Analysis of Carbon Nanotube Pull-out from a Polymer Matrix

Molecular dynamics (MD) simulations of carbon nanotube (NT) pull-out from a polymer matrix are carried out. As the NT pull-out develops in the simulation, variations in the displacement and velocities of the NT are monitored. The existence of a carbon-ring-based period in NT sliding during pull-out is identified. Linear trends in the NT velocity-force relation are observed and used to estimate an effective viscosity coefficient for interfacial sliding at the NT/polymer interface. As a result, the entire process of NT pull-out is characterized by an interfacial friction model that is based on a critical pull-out force, and an analog of Newton's friction law used to describe the NT/polymer interfacial sliding.

Frankland, S. J. V.↗

NASA NTRS2002

Measurement and Computation of Supersonic Flow in a Lobed Diffuser-Mixer for Trapped Vortex Combustors

The trapped vortex combustor (TVC) pioneered by Air Force Research Laboratories (AFRL) is under consideration as an alternative to conventional gas turbine combustors. The TVC has demonstrated excellent operational characteristics such as high combustion efficiency, low NO(x) emissions, effective flame stabilization, excellent high-altitude relight capability, and operation in the lean-burn or rich burn-quick quench-lean burn (RQL) modes of combustion. It also has excellent potential for lowering the engine combustor weight. This performance at low to moderate combustor mach numbers has stimulated interest in its ability to operate at higher combustion mach number, and for aerospace, this implies potentially higher flight mach numbers. To this end, a lobed diffuser-mixer that enhances the fuel-air mixing in the TVC combustor core was designed and evaluated, with special attention paid to the potential shock system entering the combustor core. For the present investigation, the lobed diffuser-mixer combustor rig is in a full annular configuration featuring sixfold symmetry among the lobes, symmetry within each lobe, and plain parallel, symmetric incident flow. During hardware cold-flow testing, significant discrepancies were found between computed and measured values for the pitot-probe-averaged static pressure profiles at the lobe exit plane. Computational fluid dynamics (CFD) simulations were initiated to determine whether the static pressure probe was causing high local flow-field disturbances in the supersonic flow exiting the diffuser-mixer and whether shock wave impingement on the pitot probe tip, pressure ports, or surface was the cause of the discrepancies. Simulations were performed with and without the pitot probe present in the modeling. A comparison of static pressure profiles without the probe showed that static pressure was off by nearly a factor of 2 over much of the radial profile, even when taking into account potential axial displacement of the probe by up to 0.25 in. (0.64 cm). Including the pitot probe in the CFD modeling and data interpretation lead to good agreement between measurement and prediction. Graphical inspection of the results showed that the shock waves impinging on the probe surface were highly nonuniform, with static pressure varying circumferentially among the pressure ports by over 10 percent in some cases. As part of the measurement methodology, such measurements should be routinely supplemented with CFD analyses that include the pitot probe as part of the flow-path geometry.

Brankovic, Andreja↗

NASA NTRS2002

An Analysis of Performance Enhancement Techniques for Overset Grid Applications

The overset grid methodology has significantly reduced time-to-solution of high-fidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process resolves the geometrical complexity of the problem domain by using separately generated but overlapping structured discretization grids that periodically exchange information through interpolation. However, high performance computations of such large-scale realistic applications must be handled efficiently on state-of-the-art parallel supercomputers. This paper analyzes the effects of various performance enhancement techniques on the parallel efficiency of an overset grid Navier-Stokes CFD application running on an SGI Origin2000 machine. Specifically, the role of asynchronous communication, grid splitting, and grid grouping strategies are presented and discussed. Results indicate that performance depends critically on the level of latency hiding and the quality of load balancing across the processors.

Djomehri, J. J.↗

NASA NTRS2002

Assessment of Various Flow Solvers Used to Predict the Thermal Environment inside Space Shuttle Solid Rocket Motor Joints

It is very important to accurately predict the gas pressure, gas and solid temperature, as well as the amount of O-ring erosion inside the space shuttle Reusable Solid Rocket Motor (RSRM) joints in the event of a leak path. The scenarios considered are typically hot combustion gas rapid pressurization events of small volumes through narrow and restricted flow paths. The ideal method for this prediction is a transient three-dimensional computational fluid dynamics (CFD) simulation with a computational domain including both combustion gas and surrounding solid regions. However, this has not yet been demonstrated to be economical for this application due to the enormous amount of CPU time and memory resulting from the relatively long fill time as well as the large pressure and temperature rising rate. Consequently, all CFD applications in RSRM joints so far are steady-state simulations with solid regions being excluded from the computational domain by assuming either a constant wall temperature or no heat transfer between the hot combustion gas and cool solid walls.

Wang, Qun-Zhen↗

NASA NTRS2003

A Computational Study of the Abrupt Wing Stall (AWS) Characteristics for Various Fighter Jets: F/A-18E and F-16C - Part 1

Steady state Computational Fluid Dynamic (CFD) simulations are used to gain an understanding of the physics behind the Abrupt Wing Stall (AWS) phenomenon and to arrive at static Figures of Merit (FOMs). Navier-Stokes simulations are conducted using the NASA Langley developed TetrUSS simulation suite which is based on tetrahedral, unstructured grids. The physics of the AWS phenomenon is understood by comparing CFD simulation results on two aircraft; a pre-production F/A-18E configuration which exhibits AWS phenomenon under certain geometric and flow conditions, and an F-16C aircraft configuration that does not. The CFD code is first validated against two sets of experimental data to build confidence in its use for the problem of AWS. An attempt is then made to understand the possible causes of AWS by analyzing and comparing the detailed flow fields between the two configurations under a variety of flow conditions. Based on this approach, a number of static Figures of Merit are developed to predict the potential existence of AWS. The FOMs include the break in the lift and wing root bending moment versus angle-of-attack (AoA) curves and the rate of change of sectional lift with respect to AoA. A companion paper, in Part II, describes a similar CFD study on two other aircraft, the AV-8B Harrier and F/A-18C. Results from both these studies, as well as other CFD studies conducted as part of the AWS program are used to recommend a CFD procedure for predicting the existence of AWS in future aerospace designs.

Parikh, Paresh↗

NASA NTRS2002

Aerodynamic Database Development for Mars Smart Lander Vehicle Configurations

An aerodynamic database has been generated for the Mars Smart Lander Shelf-All configuration using computational fluid dynamics (CFD) simulations. Three different CFD codes, USM3D and FELISA, based on unstructured grid technology and LAURA, an established and validated structured CFD code, were used. As part of this database development, the results for the Mars continuum were validated with experimental data and comparisons made where applicable. The validation of USM3D and LAURA with the Unitary experimental data, the use of intermediate LAURA check analyses, as well as the validation of FELISA with the Mach 6 CF(sub 4) experimental data provided a higher confidence in the ability for CFD to provide aerodynamic data in order to determine the static trim characteristics for longitudinal stability. The analyses of the noncontinuum regime showed the existence of multiple trim angles of attack that can be unstable or stable trim points. This information is needed to design guidance controller throughout the trajectory.

Bobskill, Glenn J.↗

NASA NTRS2002

Load Balancing Strategies for Multi-Block Overset Grid Applications

The multi-block overset grid method is a powerful technique for high-fidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process uses a grid system that discretizes the problem domain by using separately generated but overlapping structured grids that periodically update and exchange boundary information through interpolation. For efficient high performance computations of large-scale realistic applications using this methodology, the individual grids must be properly partitioned among the parallel processors. Overall performance, therefore, largely depends on the quality of load balancing. In this paper, we present three different load balancing strategies far overset grids and analyze their effects on the parallel efficiency of a Navier-Stokes CFD application running on an SGI Origin2000 machine.

Djomehri, M. Jahed↗

NASA NTRS2003

Three-Dimensional Turbulent RANS Adjoint-Based Error Correction

Engineering problems commonly require functional outputs of computational fluid dynamics (CFD) simulations with specified accuracy. These simulations are performed with limited computational resources. Computable error estimates offer the possibility of quantifying accuracy on a given mesh and predicting a fine grid functional on a coarser mesh. Such an estimate can be computed by solving the flow equations and the associated adjoint problem for the functional of interest. An adjoint-based error correction procedure is demonstrated for transonic inviscid and subsonic laminar and turbulent flow. A mesh adaptation procedure is formulated to target uncertainty in the corrected functional and terminate when error remaining in the calculation is less than a user-specified error tolerance. This adaptation scheme is shown to yield anisotropic meshes with corrected functionals that are more accurate for a given number of grid points then isotropic adapted and uniformly refined grids.

Park, Michael A.↗

NASA NTRS2003

Structural Basis for "Flip-Flop" Action of Human Pyruvate Dehydrogenase

The derivative of vitamin B1, thiamin pyrophosphate is a cofactor of pyruvate dehydrogenase, a component enzyme of the mitochondrial pyruvate dehydrogenase multienzyme complex that plays a major role in directing energy metabolism in the cell. This cofactor is used to cleave the C(sup alpha)-C(=O) bond of pyruvate followed by reductive acetyl transfer to lipoyl-dihydrolipoamide acetyltransferase. In alpha(sub 2)beta(sub 2)-tetrameric human pyruvate dehydrogenase, there are two cofactor binding sites, each of them being a center of independently conducted, although highly coordinated enzymatic reactions. The dynamic nonequivalence of two, otherwise chemically equivalent, catalytic sites can now be understood based on the recently determined crystal structure of the holo-form of human pyruvate dehydrogenase at 1.95A resolution. The structure of pyruvate dehydrogenase was determined using a combination of MAD phasing and molecular replacement followed by rounds of torsion-angles molecular-dynamics simulated-annealing refinement. The final pyruvate dehydrogenase structure included coordinates for all protein amino acids two cofactor molecules, two magnesium and two potassium ions, and 742 water molecules. The structure was refined to R = 0.202 and R(sub free) = 0.244. Our structural analysis of the enzyme folding and domain assembly identified a simple mechanism of this protein motion required for the conduct of catalytic action.

Ciszak, Ewa↗

NASA NTRS2003

Theory of Transport of Long Polymer Molecules through Carbon Nanotube Channels

A theory of transport of long chain polymer molecules through carbon nanotube (CNT) channels is developed using Fokker-Planck equation and direct molecular dynamics (MD) simulations. The mean transport or translocation time tau is found to depend on the chemical potential energy, entropy and diffusion coefficient. A power law dependence tau approx. N(sup 2)is found where N is number of monomers in a molecule. For 10(exp 5)-unit long polyethylene molecules, tau is estimated to be approx. 1micro-s. The diffusion coefficient of long polymer molecules inside CNTs, like that of short ones, are found to be few orders of magnitude larger than in ordinary silicate based zeolite systems.

Wei, Chenyu↗

NASA NTRS2003

Performance Enhancement Strategies for Multi-Block Overset Grid CFD Applications

The overset grid methodology has significantly reduced time-to-solution of highfidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process resolves the geometrical complexity of the problem domain by using separately generated but overlapping structured discretization grids that periodically exchange information through interpolation. However, high performance computations of such large-scale realistic applications must be handled efficiently on state-of-the-art parallel supercomputers. This paper analyzes the effects of various performance enhancement strategies on the parallel efficiency of an overset grid Navier-Stokes CFD application running on an SGI Origin2000 machinc. Specifically, the role of asynchronous communication, grid splitting, and grid grouping strategies are presented and discussed. Details of a sophisticated graph partitioning technique for grid grouping are also provided. Results indicate that performance depends critically on the level of latency hiding and the quality of load balancing across the processors.

Djomehri, M. Jahed↗

NASA NTRS2004

Experimental and Computational Study of Trapped Vortex Combustor Sector Rig With Tri-Pass Diffuser

The Trapped Vortex Combustor (TVC) potentially offers numerous operational advantages over current production gas turbine engine combustors. These include lower weight, lower pollutant emissions, effective flame stabilization, high combustion efficiency, excellent high altitude relight capability, and operation in the lean burn or RQL modes of combustion. The present work describes the operational principles of the TVC, and extends diffuser velocities toward choked flow and provides system performance data. Performance data include EINOx results for various fuel-air ratios and combustor residence times, combustion efficiency as a function of combustor residence time, and combustor lean blow-out (LBO) performance. Computational fluid dynamics (CFD) simulations using liquid spray droplet evaporation and combustion modeling are performed and related to flow structures observed in photographs of the combustor. The CFD results are used to understand the aerodynamics and combustion features under different fueling conditions. Performance data acquired to date are favorable compared to conventional gas turbine combustors. Further testing over a wider range of fuel-air ratios, fuel flow splits, and pressure ratios is in progress to explore the TVC performance. In addition, alternate configurations for the upstream pressure feed, including bi-pass diffusion schemes, as well as variations on the fuel injection patterns, are currently in test and evaluation phases.

Hendricks, R. C.↗