Search NASA⌕ Search

Engineering topics

Kwak, Dochan

Publications and source records attributed to Kwak, Dochan.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

The Transition from Hydrogen Bonding to Ionization in (HCI)n(NH3)n and (HCI)n(H2O)n Clusters: Consequences for Anharmonic Vibrational Spectroscopy

Anharmonic vibrational frequencies and intensities are calculated for 1:1 and 2:2 (HCl)(sub n)(NH3)(sub n) and (HCl)(sub n)(H2O)(sub n) complexes, employing the correlation-corrected vibrational self-consistent field method with ab initio potential surfaces at the MP2/TZP computational level. In this method, the anharmonic coupling between all vibrational modes is included, which is found to be important for the systems studied. For the 4:4 (HCl)(sub n)(H2O)(sub n) complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Just as the (HCl)(sub n)(NH3)(sub n) structure switches from hydrogen-bonded to ionic for n=2, the (HCl)(sub n)(H2O)(sub n) switches to ionic structure for n=4. For (HCl)2(H2O)2, the lowest energy structure corresponds to the hydrogen-bonded form. However, configurations of the ionic form are separated from this minimum by a barrier of less than an O-H stretching quantum. This suggests the possibility of experiments on ionization dynamics using infrared excitation of the hydrogen-bonded form. The strong cooperative effects on the hydrogen bonding, and concomitant transition to ionic bonding, makes an accurate estimate of the large anharmonicity crucial for understanding the infrared spectra of these systems. The anharmonicity is typically of the order of several hundred wave numbers for the proton stretching motions involved in hydrogen or ionic bonding, and can also be quite large for the intramolecular modes. In addition, the large cooperative effects in the 2:2 and higher order (HCl(sub n)(H2O)(sub n) complexes may have interesting implications for solvation of hydrogen halides at ice surfaces.

Chaban, Galina M.↗
NASA NTRS2001

Effective Potential Energies and Transport Properties for Nitrogen and Oxygen

The results of recent theoretical studies for N--N2, O--O2, N2--N2 interactions are applied to the transport properties of nitrogen and oxygen gases. The theoretical results are used to select suitable oxygen interaction energies from previous work for determining the diffusion and viscosity coefficients at high temperatures. A universal formulation is applied to determine the collision integrals for O2--O2 interactions at high temperatures and to calculate certain ratios for determining higher-order collision integrals.

Stallcop, James R.↗
NASA NTRS2001

Time Dependent Simulation of Turbopump Flows

The objective of this viewgraph presentation is to enhance incompressible flow simulation capability for developing aerospace vehicle components, especially unsteady flow phenomena associated with high speed turbo pumps. Unsteady Space Shuttle Main Engine (SSME)-rig1 1 1/2 rotations are completed for the 34.3 million grid points model. The moving boundary capability is obtained by using the DCF module. MLP shared memory parallelism has been implemented and benchmarked in INS3D. The scripting capability from CAD geometry to solution is developed. Data compression is applied to reduce data size in post processing and fluid/structure coupling is initiated.

Kiris, Cetin C.↗
NASA NTRS2001

Blood Pump Development Using Rocket Engine Flow Simulation Technology

This paper reports the progress made towards developing complete blood flow simulation capability in humans, especially in the presence of artificial devices such as valves and ventricular assist devices. Devices modeling poses unique challenges different from computing the blood flow in natural hearts and arteries. There are many elements needed to quantify the flow in these devices such as flow solvers, geometry modeling including flexible walls, moving boundary procedures and physiological characterization of blood. As a first step, computational technology developed for aerospace applications was extended to the analysis and development of a ventricular assist device (VAD), i.e., a blood pump. The blood flow in a VAD is practically incompressible and Newtonian, and thus an incompressible Navier-Stokes solution procedure can be applied. A primitive variable formulation is used in conjunction with the overset grid approach to handle complex moving geometry. The primary purpose of developing the incompressible flow analysis capability was to quantify the flow in advanced turbopump for space propulsion system. The same procedure has been extended to the development of NASA-DeBakey VAD that is based on an axial blood pump. Due to massive computing requirements, high-end computing is necessary for simulating three-dimensional flow in these pumps. Computational, experimental, and clinical results are presented.

Kwak, Dochan↗
NASA NTRS2001

Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n with n=3,4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n=1,2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the MP2 potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Chaban, Galina M.↗
NASA NTRS2001

Parametric Study of a YAV-8B Harrier in Ground Effect Using Time-Dependent Navier-Stokes Computations

Flow simulations using the time-dependent Navier-Stokes equations remain a challenge for several reasons. Principal among them are the difficulty to accurately model complex flows, and the time needed to perform the computations. A parametric study of such complex problems is not considered practical due to the large cost associated with computing many time-dependent solutions. The computation time for each solution must be reduced in order to make a parametric study possible. With successful reduction of computation time, the issue of accuracy, and appropriateness of turbulence models will become more tractable.

Shishir, Pandya↗
NASA NTRS2001

Time-Dependent Simulations of Incompressible Flow in a Turbopump Using Overset Grid Approach

This viewgraph presentation provides information on mathematical modelling of the SSME (space shuttle main engine). The unsteady SSME-rig1 start-up procedure from the pump at rest has been initiated by using 34.3 million grid points. The computational model for the SSME-rig1 has been completed. Moving boundary capability is obtained by using DCF module in OVERFLOW-D. MPI (Message Passing Interface)/OpenMP hybrid parallel code has been benchmarked.

Kiris, Cetin↗
NASA NTRS2001

Time Dependent Simulation of Turbopump Flows

Viewgraphs detailing time-dependent simulations of Turbopump flows are presented. The topics include: 1) Major Drivers of Current Work; 2) Solution Methods; and 3) Unsteady Turbopump Flow.

Kwak, Dochan↗
NASA NTRS2001

Generic Aerothermodynamic Database

The aerothermodynamic database consists of Navier-Stokes solutions in PLOT3D format for the spherical-like nose cap of the X-38. These solutions are chosen to follow a reentry trajectory. The Mach number varies from 7.89 to 1.72 while the angle of attack varies from 38.73 degrees to 17.08 degrees. The Reynolds number varies from 4.139E6 to 2.766E7. Coarse, Medium and Fine grid solutions are supplied for each point in the data base. In addition to the flow solutions, a table of force and moment coefficients as well as the maximum heat transfer coefficient is also stored in the database.

Olsen, Thomas H.↗
NASA NTRS2001

Electron-Impact Ionization of Methane

We report a study of the total ionization of CH_4 by electron impact and its dissociative ionization from the ^2T_2 channel. The calculation of the total ionization cross section uses the improved Binary-Encounter-Dipole model (iBED).(W. A Huo, Phys. Rev. A (submitted for publication).) The dipole Born cross section in the model is expressed in terms of a three-term representation and the optical oscillator strengths are taken from Backx and Van der Wiel.(C. Backx and M. J. Van der Wiel, I Phys. B 18) 3020 (1975). The nuclear dynamics for the dissociation of the ^2T_2 channel is studied using the statistical model. A search of the potential energy surface of the ^2T_2 state of CH_4^+ shows two minima, of C_2v and C_3v symmetries, in agreement with earlier calculations. ((a) K. Takeshita, J. Chem. Phys. 86), 329 (1987). (b) R. F. Frey and E. R. Davidson, J. Chem. Phys. 88, 1775 (1988). The dissociation of the CH_4^+ to CH_3^+ + H goes through a saddle point. Comparison with recent experimental data will be presented and the role of Jahn-Teller effect discussed.

Huo, Winifred M.↗
NASA NTRS2001

A Three Dimensional Parallel Time Accurate Turbopump Simulation Procedure Using Overset Grid Systems

The objective of the current effort is to provide a computational framework for design and analysis of the entire fuel supply system of a liquid rocket engine, including high-fidelity unsteady turbopump flow analysis. This capability is needed to support the design of pump sub-systems for advanced space transportation vehicles that are likely to involve liquid propulsion systems. To date, computational tools for design/analysis of turbopump flows are based on relatively lower fidelity methods. An unsteady, three-dimensional viscous flow analysis tool involving stationary and rotational components for the entire turbopump assembly has not been available for real-world engineering applications. The present effort provides developers with information such as transient flow phenomena at start up, and non-uniform inflows, and will eventually impact on system vibration and structures. In the proposed paper, the progress toward the capability of complete simulation of the turbo-pump for a liquid rocket engine is reported. The Space Shuttle Main Engine (SSME) turbo-pump is used as a test case for evaluation of the hybrid MPI/Open-MP and MLP versions of the INS3D code. CAD to solution auto-scripting capability is being developed for turbopump applications. The relative motion of the grid systems for the rotor-stator interaction was obtained using overset grid techniques. Unsteady computations for the SSME turbo-pump, which contains 114 zones with 34.5 million grid points, are carried out on Origin 3000 systems at NASA Ames Research Center. Results from these time-accurate simulations with moving boundary capability will be presented along with the performance of parallel versions of the code.

Kiris, Cetin↗
NASA NTRS2000

Code IN Exhibits - Supercomputing 2000

The creation of parameter study suites has recently become a more challenging problem as the parameter studies have become multi-tiered and the computational environment has become a supercomputer grid. The parameter spaces are vast, the individual problem sizes are getting larger, and researchers are seeking to combine several successive stages of parameterization and computation. Simultaneously, grid-based computing offers immense resource opportunities but at the expense of great difficulty of use. We present ILab, an advanced graphical user interface approach to this problem. Our novel strategy stresses intuitive visual design tools for parameter study creation and complex process specification, and also offers programming-free access to grid-based supercomputer resources and process automation.

Yarrow, Maurice↗
NASA NTRS2000

Geometric Perturbations and Asymmetric vortex shedding About Slender Pointed Bodies

The flow about slender, pointed bodies can be characterized by different states with angle of attack. At moderate-to-high angles of attack (alpha approximately equals 40deg), a steady, asymmetric vortex pattern develops along the body, leading to a net lateral force. At higher angles of attack (alpha approximately equals 60deg), the aft-end of the body develops an unsteady von Karman shedding. As the angle of attack approaches 90deg, the entire body length exhibits a time-dependent vortex shedding pattern. The current work uses three-dimensional, thin-layer Navier-Stokes simulations to investigate the physical mechanisms of asymmetric vortex shedding at alpha = 40deg and alpha = 60deg. The development of an asymmetric vortex pattern via a convective instability mechanism is investigated using tip bumps, surface roughness, and tip curvature. It's found that surface roughness simulations can incite an asymmetric vortex state at alpha = 60deg which is consistent with the application of a tip bumps, and the experimentally observed flowfield. The unsteady von Karman vortex shedding on the aft portion of the body is also well resolved. The use of surface roughness did not incite a flow asymmetry at alpha = 40deg, and it was necessary to simulate tip curvature at this angle of attack in order to generate an asymmetric vortex state.

Murman, Scott M.↗
NASA NTRS2000

Parallel Unsteady Turbopump Simulations for Liquid Rocket Engines

This paper reports the progress being made towards complete turbo-pump simulation capability for liquid rocket engines. Space Shuttle Main Engine (SSME) turbo-pump impeller is used as a test case for the performance evaluation of the MPI and hybrid MPI/Open-MP versions of the INS3D code. Then, a computational model of a turbo-pump has been developed for the shuttle upgrade program. Relative motion of the grid system for rotor-stator interaction was obtained by employing overset grid techniques. Time-accuracy of the scheme has been evaluated by using simple test cases. Unsteady computations for SSME turbo-pump, which contains 136 zones with 35 Million grid points, are currently underway on Origin 2000 systems at NASA Ames Research Center. Results from time-accurate simulations with moving boundary capability, and the performance of the parallel versions of the code will be presented in the final paper.

Kiris, Cetin C.↗
NASA NTRS2000

Parallel Unsteady Turbopump Flow Simulations for Reusable Launch Vehicles

An efficient solution procedure for time-accurate solutions of Incompressible Navier-Stokes equation is obtained. Artificial compressibility method requires a fast convergence scheme. Pressure projection method is efficient when small time-step is required. The number of sub-iteration is reduced significantly when Poisson solver employed with the continuity equation. Both computing time and memory usage are reduced (at least 3 times). Other work includes Multi Level Parallelism (MLP) of INS3D, overset connectivity for the validation case, experimental measurements, and computational model for boost pump.

Kiris, Cetin↗
NASA NTRS2000

A Comparison of Three Programming Models for Adaptive Applications

We study the performance and programming effort for two major classes of adaptive applications under three leading parallel programming models. We find that all three models can achieve scalable performance on the state-of-the-art multiprocessor machines. The basic parallel algorithms needed for different programming models to deliver their best performance are similar, but the implementations differ greatly, far beyond the fact of using explicit messages versus implicit loads/stores. Compared with MPI and SHMEM, CC-SAS (cache-coherent shared address space) provides substantial ease of programming at the conceptual and program orchestration level, which often leads to the performance gain. However it may also suffer from the poor spatial locality of physically distributed shared data on large number of processors. Our CC-SAS implementation of the PARMETIS partitioner itself runs faster than in the other two programming models, and generates more balanced result for our application.

Shan, Hong-Zhang↗
NASA NTRS2000

Development of NASA-DeBakey Ventricular Assist Device Using Numerical Aerospace Simulation Technology

Over three million Americans and 20 million people worldwide suffer from some form of heart failure. Mechanical heart assist devices are being used as a temporary support to sick ventricle and valves as a bridge-to-transplant or bridge-to-recovery. This viewgraph presentation gives an overview of the development of NASA-DeBakey Ventricular Assist Device (VAD) using numerical aerospace simulation technology.

Kwak, Dochan↗