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Computational chemistry research

Task 41 is composed of two parts: (1) analysis and design studies related to the Numerical Aerodynamic Simulation (NAS) Extended Operating Configuration (EOC) and (2) computational chemistry. During the first half of 1987, Dr. Levin served as a member of an advanced system planning team to establish the requirements, goals, and principal technical characteristics of the NAS EOC. A paper entitled 'Scaling of Data Communications for an Advanced Supercomputer Network' is included. The high temperature transport properties (such as viscosity, thermal conductivity, etc.) of the major constituents of air (oxygen and nitrogen) were correctly determined. The results of prior ab initio computer solutions of the Schroedinger equation were combined with the best available experimental data to obtain complete interaction potentials for both neutral and ion-atom collision partners. These potentials were then used in a computer program to evaluate the collision cross-sections from which the transport properties could be determined. A paper entitled 'High Temperature Transport Properties of Air' is included.

Levin, Eugene↗

Projected Applications of a "Climate in a Box" Computing System at the NASA Short-Term Prediction Research and Transition (SPoRT) Center

The NASA Short-term Prediction Research and Transition (SPoRT) Center focuses on the transition of unique observations and research capabilities to the operational weather community, with a goal of improving short-term forecasts on a regional scale. Advances in research computing have lead to "Climate in a Box" systems, with hardware configurations capable of producing high resolution, near real-time weather forecasts, but with footprints, power, and cooling requirements that are comparable to desktop systems. The SPoRT Center has developed several capabilities for incorporating unique NASA research capabilities and observations with real-time weather forecasts. Planned utilization includes the development of a fully-cycled data assimilation system used to drive 36-48 hour forecasts produced by the NASA Unified version of the Weather Research and Forecasting (WRF) model (NU-WRF). The horsepower provided by the "Climate in a Box" system is expected to facilitate the assimilation of vertical profiles of temperature and moisture provided by the Atmospheric Infrared Sounder (AIRS) aboard the NASA Aqua satellite. In addition, the Moderate Resolution Imaging Spectroradiometer (MODIS) instruments aboard NASA s Aqua and Terra satellites provide high-resolution sea surface temperatures and vegetation characteristics. The development of MODIS normalized difference vegetation index (NVDI) composites for use within the NASA Land Information System (LIS) will assist in the characterization of vegetation, and subsequently the surface albedo and processes related to soil moisture. Through application of satellite simulators, NASA satellite instruments can be used to examine forecast model errors in cloud cover and other characteristics. Through the aforementioned application of the "Climate in a Box" system and NU-WRF capabilities, an end goal is the establishment of a real-time forecast system that fully integrates modeling and analysis capabilities developed within the NASA SPoRT Center, with benefits provided to the operational forecasting community.

Jedlovec, Gary J.↗

Current state and future direction of computer systems at NASA Langley Research Center

Computer systems have advanced at a rate unmatched by any other area of technology. As performance has dramatically increased there has been an equally dramatic reduction in cost. This constant cost performance improvement has precipitated the pervasiveness of computer systems into virtually all areas of technology. This improvement is due primarily to advances in microelectronics. Most people are now convinced that the new generation of supercomputers will be built using a large number (possibly thousands) of high performance microprocessors. Although the spectacular improvements in computer systems have come about because of these hardware advances, there has also been a steady improvement in software techniques. In an effort to understand how these hardware and software advances will effect research at NASA LaRC, the Computer Systems Technical Committee drafted this white paper to examine the current state and possible future directions of computer systems at the Center. This paper discusses selected important areas of computer systems including real-time systems, embedded systems, high performance computing, distributed computing networks, data acquisition systems, artificial intelligence, and visualization.

Rogers, James L.↗

Fluid dynamics parallel computer development at NASA Langley Research Center

To accomplish more detailed simulations of highly complex flows, such as the transition to turbulence, fluid dynamics research requires computers much more powerful than any available today. Only parallel processing on multiple-processor computers offers hope for achieving the required effective speeds. Looking ahead to the use of these machines, the fluid dynamicist faces three issues: algorithm development for near-term parallel computers, architecture development for future computer power increases, and assessment of possible advantages of special purpose designs. Two projects at NASA Langley address these issues. Software development and algorithm exploration is being done on the FLEX/32 Parallel Processing Research Computer. New architecture features are being explored in the special purpose hardware design of the Navier-Stokes Computer. These projects are complementary and are producing promising results.

Townsend, James C.↗

Research in computational fluid dynamics and analysis of algorithms

Recently, higher-order compact schemes have seen increasing use in the DNS (Direct Numerical Simulations) of the Navier-Stokes equations. Although they do not have the spatial resolution of spectral methods, they offer significant increases in accuracy over conventional second order methods. They can be used on any smooth grid, and do not have an overly restrictive CFL dependence as compared with the O(N(exp -2)) CFL dependence observed in Chebyshev spectral methods on finite domains. In addition, they are generally more robust and less costly than spectral methods. The issue of the relative cost of higher-order schemes (accuracy weighted against physical and numerical cost) is a far more complex issue, depending ultimately on what features of the solution are sought and how accurately they must be resolved. In any event, the further development of the underlying stability theory of these schemes is important. The approach of devising suitable boundary clusters and then testing them with various stability techniques (such as finding the norm) is entirely the wrong approach when dealing with high-order methods. Very seldom are high-order boundary closures stable, making them difficult to isolate. An alternative approach is to begin with a norm which satisfies all the stability criteria for the hyperbolic system, and look for the boundary closure forms which will match the norm exactly. This method was used recently by Strand to isolate stable boundary closure schemes for the explicit central fourth- and sixth-order schemes. The norm used was an energy norm mimicking the norm for the differential equations. Further research should be devoted to BC for high order schemes in order to make sure that the results obtained are reliable. The compact fourth order and sixth order finite difference scheme had been incorporated into a code to simulate flow past circular cylinders. This code will serve as a verification of the full spectral codes. A detailed stability analysis by Carpenter (from the fluid Mechanics Division) and Gottlieb gave analytic conditions for stability as well as asymptotic stability. This had been incorporated in the code in form of stable boundary conditions. Effects of the cylinder rotations had been studied. The results differ from the known theoretical results. We are in the middle of analyzing the results. A detailed analysis of the effects of the heating of the cylinder on the shedding frequency had been studied using the above schemes. It has been found that the shedding frequency decreases when the wire was heated. Experimental work is being carried out to affirm this result.

Gottlieb, David↗

Computational fluid dynamics research and applications at NASA Langley Research Center

Information on computational fluid dynamics (CFD) research and applications carried out at the NASA Langley Research Center is given in viewgraph form. The Langley CFD strategy, the five-year plan in CFD and flow physics, 3-block grid topology, the effect of a patching algorithm, F-18 surface flow, entropy and vorticity effects that improve accuracy of unsteady transonic small disturbance theory, and the effects of reduced frequency on first harmonic components of unsteady pressures due to airfoil pitching are among the topics covered.

South, Jerry C., Jr.↗

Research in computer science

Several short summaries of the work performed during this reporting period are presented. Topics discussed in this document include: (1) resilient seeded errors via simple techniques; (2) knowledge representation for engineering design; (3) analysis of faults in a multiversion software experiment; (4) implementation of parallel programming environment; (5) symbolic execution of concurrent programs; (6) two computer graphics systems for visualization of pressure distribution and convective density particles; (7) design of a source code management system; (8) vectorizing incomplete conjugate gradient on the Cyber 203/205; (9) extensions of domain testing theory and; (10) performance analyzer for the pisces system.

Ortega, J. M.↗

Data collection and evaluation for experimental computer science research

The Software Engineering Laboratory was monitoring software development at NASA Goddard Space Flight Center since 1976. The data collection activities of the Laboratory and some of the difficulties of obtaining reliable data are described. In addition, the application of this data collection process to a current prototyping experiment is reviewed.

Zelkowitz, Marvin V.↗

Research in computational fluid dynamics

The numerical integration of quasi-one-dimensional unsteady flow problems which involve finite rate chemistry are discussed, and are expressed in terms of conservative form Euler and species conservation equations. Hypersonic viscous calculations for delta wing geometries is also examined. The conical Navier-Stokes equations model was selected in order to investigate the effects of viscous-inviscid interations. The more complete three-dimensional model is beyond the available computing resources. The flux vector splitting method with van Leer's MUSCL differencing is being used. Preliminary results were computed for several conditions.

Murman, Earll M.↗

Research on Computational Fluid Dynamics and Turbulence

Preconditioning matrices for Chebyshev derivative operators in several space dimensions; the Jacobi matrix technique in computational fluid dynamics; and Chebyshev techniques for periodic problems are discussed.

Source record↗

National remote computational flight research facility

The extension of the NASA Ames-Dryden remotely augmented vehicle (RAV) facility to accommodate flight testing of a hypersonic aircraft utilizing the continental United States as a test range is investigated. The development and demonstration of an automated flight test management system (ATMS) that uses expert system technology for flight test planning, scheduling, and execution is documented.

Rediess, Herman A.↗