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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14

An accurate ab initio quartic force field for ammonia

The quartic force field of ammonia is computed using basis sets of spdf/spd and spdfg/spdf quality and an augmented coupled cluster method. After correcting for Fermi resonance, the computed fundamentals and nu 4 overtones agree on average to better than 3/cm with the experimental ones except for nu 2. The discrepancy for nu 2 is principally due to higher-order anharmonicity effects. The computed omega 1, omega 3, and omega 4 confirm the recent experimental determination by Lehmann and Coy (1988) but are associated with smaller error bars. The discrepancy between the computed and experimental omega 2 is far outside the expected error range, which is also attributed to higher-order anharmonicity effects not accounted for in the experimental determination. Spectroscopic constants are predicted for a number of symmetric and asymmetric top isotopomers of NH3.

Martin, J. M. L.↗

The composite sequential clustering technique for analysis of multispectral scanner data

The clustering technique consists of two parts: (1) a sequential statistical clustering which is essentially a sequential variance analysis, and (2) a generalized K-means clustering. In this composite clustering technique, the output of (1) is a set of initial clusters which are input to (2) for further improvement by an iterative scheme. This unsupervised composite technique was employed for automatic classification of two sets of remote multispectral earth resource observations. The classification accuracy by the unsupervised technique is found to be comparable to that by traditional supervised maximum likelihood classification techniques. The mathematical algorithms for the composite sequential clustering program and a detailed computer program description with job setup are given.

Su, M. Y.↗

Study of systems and techniques for data base management

Data management areas were studied to identify pertinent problems and issues that will affect future NASA data users in terms of performance and cost. Specific topics discussed include the identifications of potential NASA data users other than those normally discussed, consideration affecting the clustering of minicomputers, low cost computer system for information retrieval and analysis, the testing of minicomputer based data base management systems, ongoing work related to the use of dedicated systems for data base management, and the problems of data interchange among a community of NASA data users.

Source record↗

The fuzzy C spherical shells algorithm - A new approach

The fuzzy c spherical shells (FCSS) algorithm is specially designed to search for clusters that can be described by circular arcs or, more generally, by shells of hyperspheres. In this paper, a new approach to the FCSS algorithm is presented. This algorithm is computationally and implementationally simpler than other clustering algorithms that have been suggested for this purpose. An unsupervised algorithm which automatically finds the optimum number of clusters is also proposed. This algorithm can be used when the number of clusters is not known. It uses a cluster validity measure to identify good clusters, merges all compatible clusters, and eliminates spurious clusters to achieve the final result. Experimental results on several data sets are presented.

Krishnapuram, Raghu↗

A comparison of neural network and fuzzy clustering techniques in segmenting magnetic resonance images of the brain

Magnetic resonance (MR) brain section images are segmented and then synthetically colored to give visual representations of the original data with three approaches: the literal and approximate fuzzy c-means unsupervised clustering algorithms and a supervised computational neural network, a dynamic multilayered perception trained with the cascade correlation learning algorithm. Initial clinical results are presented on both normal volunteers and selected patients with brain tumors surrounded by edema. Supervised and unsupervised segmentation techniques provide broadly similar results. Unsupervised fuzzy algorithms were visually observed to show better segmentation when compared with raw image data for volunteer studies. However, for a more complex segmentation problem with tumor/edema or cerebrospinal fluid boundary, where the tissues have similar MR relaxation behavior, inconsistency in rating among experts was observed.

Hall, Lawrence O.↗

Climate Ocean Modeling on a Beowulf Class System

With the growing power and shrinking cost of personal computers. the availability of fast ethernet interconnections, and public domain software packages, it is now possible to combine them to build desktop parallel computers (named Beowulf or PC clusters) at a fraction of what it would cost to buy systems of comparable power front supercomputer companies. This led as to build and assemble our own sys tem. specifically for climate ocean modeling. In this article, we present our experience with such a system, discuss its network performance, and provide some performance comparison data with both HP SPP2000 and Cray T3E for an ocean Model used in present-day oceanographic research.

Cheng, B. N.↗

TopMaker: A Technique for Automatic Multi-Block Topology Generation Using the Medial Axis

A two-dimensional multi-block topology generation technique has been developed. Very general configurations are addressable by the technique. A configuration is defined by a collection of non-intersecting closed curves, which will be referred to as loops. More than a single loop implies that holes exist in the domain, which poses no problem. This technique requires only the medial vertices and the touch points that define each vertex. From the information about the medial vertices, the connectivity between medial vertices is generated. The physical shape of the medial edge is not required. By applying a few simple rules to each medial edge, the multiblock topology is generated with no user intervention required. The resulting topologies contain only the level of complexity dictated by the configurations. Grid lines remain attached to the boundary except at sharp concave turns where a change in index family is introduced as would be desired. Keeping grid lines attached to the boundary is especially important in the area of computational fluid dynamics where highly clustered grids are used near no-slip boundaries. This technique is simple and robust and can easily be incorporated into the overall grid generation process.

Heidmann, James D.↗

TopMaker: Technique Developed for Automatic Multiblock Topology Generation Using the Medial Axis

The TopMaker technique was developed in an effort to reduce the time required for grid generation in complex numerical studies. Topology generation accounts for much of the man-hours required for structured multiblock grids. With regard to structured multiblock grids, topology refers to how the blocks are arranged and connected. A two-dimensional multiblock topology generation technique has been developed at the NASA Glenn Research Center. Very general configurations can be addressed by the technique. A configuration is defined by a collection of non-intersecting closed curves, which will be referred to as loops. More than a single loop implies that holes exist in the domain, which poses no problem. This technique requires only the medial vertices and the touch points that define each vertex. From the information about the medial vertices, the connectivity between medial vertices is generated. The physical shape of the medial edge is not required. By applying a few simple rules to each medial edge, a multiblock topology can be generated without user intervention. The resulting topologies contain only the level of complexity dictated by the configurations. Grid lines remain attached to the boundary except at sharp concave turns, where a change in index family is introduced as would be desired. Keeping grid lines attached to the boundary is especially important in computational fluid dynamics, where highly clustered grids are used near no-slip boundaries. This technique is simple and robust and can easily be incorporated into the overall grid-generation process.

Rigby, David L.↗

Dynamic Airspace Configuration

In air traffic management systems, airspace is partitioned into regions in part to distribute the tasks associated with managing air traffic among different systems and people. These regions, as well as the systems and people allocated to each, are changed dynamically so that air traffic can be safely and efficiently managed. It is expected that new air traffic control systems will enable greater flexibility in how airspace is partitioned and how resources are allocated to airspace regions. In this talk, I will begin by providing an overview of some previous work and open questions in Dynamic Airspace Configuration research, which is concerned with how to partition airspace and assign resources to regions of airspace. For example, I will introduce airspace partitioning algorithms based on clustering, integer programming optimization, and computational geometry. I will conclude by discussing the development of a tablet-based tool that is intended to help air traffic controller supervisors configure airspace and controllers in current operations.

airspace↗

Cluster Analysis of Spectroscopic Line Profiles and EUV Emission in RMHD Simulations and Observations of the Solar Atmosphere

Spatially-resolved observations from the IRIS, SDO/AIA, and other space mission and ground-based telescopes, coupled with realistic 3D RMHD simulations, are a powerful tool for analysis of processes in the solar atmosphere. To better understand the dynamical and thermodynamic properties in the simulation data and their connection to observations, it is essential to determine similarities in the behaviors of the synthesized and observed emission. However, the complexity of observational data and physical processes makes comparison of observations and modeling results difficult. In this work, we show the initial results of application of K-Means clustering (unsupervised machine learning) algorithm to two different problems: 1) recognition of the typical spectroscopic line profiles observed by IRIS during solar flares and their typical dynamic behavior; 2) recognition of shocks and heating events in synthetic AIA emission data obtained from StellarBox quiet-Sun simulations. The average silhouette width technique for the KMeans algorithm is utilized in different ways to obtain optimal numbers of clusters. We discuss application of the emission clustering to visualizations of the computational volume, understanding its evolutionary trends and behavior patterns, and inversion (reconstruction) of physical properties of the solar atmosphere from synthesizes emission data.

Sadykov, Viacheslav↗

Observational Signatures of Coronal Heating in Magnetohydrodynamic Simulations without Radiation or a Lower Atmosphere

It is extremely difficult to simulate the details of coronal heating and also make meaningful predictions of the emitted radiation. Thus, testing realistic models with observations is a major challenge. Observational signatures of coronal heating depend crucially on radiation, thermal conduction, and the exchange of mass and energy with the transition region and chromosphere below. Many magnetohydrodynamic simulation studies do not include these effects, opting instead to devote computational resources to the magnetic aspects of the problem. We have developed a simple method of accounting approximately for the missing effects. It is applied to the simulation output ex post facto and therefore may be a valuable tool for many studies. We have used it to predict the emission from a model corona that is driven by vortical boundary motions meant to represent photospheric convection. We find that individual magnetic strands experience short-term brightenings, both scattered throughout the computational volume and in localized clusters. The former may explain the diffuse component of the observed corona, while the latter may explain bright coronal loops. Several observed properties of loops are reproduced reasonably well: width, lifetime, and quasi-circular cross section (aspect ratio not high). Our results lend support to the idea that loops are multistranded structures heated by "storms" of nanoflares.

James A. Klimchuk↗

Report from magnetospheric science

By the early 1990s, magnetospheric physics will have progressed primarily through observations made from Explorer-class spacecraft, sounding rockets, ground based facilities, and shuttle based experiments. The global geospace science (GGS) element of the International Solar Terrestrial Physics program, when combined with contributions to the ESA Cluster mission and ground based and computer modeling programs, will form the basis for a major U.S. initiative in magnetospheric physics. The scientific objectives of the GGS program involve the study of energy transport throughout geospace. The Cluster mission will investigate turbulence and boundary phenomena in geospace, particularly at high latitudes on the dayside and in the region of the neutral sheet at geocentric distances of about 20 earth radii on the night side of the earth. The current state of knowledge is reviewed and the goals of these missions are briefly discussed.

Burch, J. L.↗

Computer-aided analysis of Landsat-1 MSS data - A comparison of three approaches, including a 'modified clustering' approach

Three approaches for analyzing Landsat-1 data from Ludwig Mountain in the San Juan Mountain range in Colorado are considered. In the 'supervised' approach the analyst selects areas of known spectral cover types and specifies these to the computer as training fields. Statistics are obtained for each cover type category and the data are classified. Such classifications are called 'supervised' because the analyst has defined specific areas of known cover types. The second approach uses a clustering algorithm which divides the entire training area into a number of spectrally distinct classes. Because the analyst need not define particular portions of the data for use but has only to specify the number of spectral classes into which the data is to be divided, this classification is called 'nonsupervised'. A hybrid method which selects training areas of known cover type but then uses the clustering algorithm to refine the data into a number of unimodal spectral classes is called the 'modified-supervised' approach.

Fleming, M. D.↗

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Lee, Timothy J.↗

Reindeer range inventory in western Alaska from computer-aided digital classification of LANDSAT data

An inventory of reindeer-range resources was conducted for the USDA Soil Conservation Service of 1.6 million hectares of wildlands in western Alaska using clustering techniques with digital Landsat data. Computer-aided digital analysis produced a provisional map of rangeland types which was used to design the field collection of vegetation and soil types data. This field data facilitated refinement of the inventory map and was used to describe the map units. The informational classes important to range resources were wet, moist and alpine tundra, tidal marsh, brush and open spruce forest. A significant feature of the study was the extraction of acreage figures by administrative boundaries within the study area. In addition to soil and vegetation association map products (at scales of 1:250,000 and 1:63,360) acreage values were tallied from the digital data for each of the four grazing permit areas established by the Bureau of Land Management.

George, T. H.↗

Electronic levels and charge distribution near the interface of nickel

The energy levels in clusters of nickel atoms were investigated by means of a series of cluster calculations using both the multiple scattering and computational techniques (designated SSO) which avoids the muffin-tin approximation. The point group symmetry of the cluster has significant effect on the energy of levels nominally not occupied. This influences the electron transfer process during chemisorption. The SSO technique permits the approaching atom or molecule plus a small number of nickel atoms to be treated as a cluster. Specifically, molecular levels become more negative in the O atom, as well as in a CO molecule, as the metal atoms are approached. Thus, electron transfer from the nickel and bond formation is facilitated. This result is of importance in understanding chemisorption and catalytic processes.

Waber, J. T.↗

An enhanced version of an implicit code for the Euler equations

A two-dimensional implicit finite-difference code is applied to the inviscid Euler equations to compute transonic flow past airfoils in order to provide well-documented standard test cases for the general user community. The code is an improved version of Steger's 1976 implicit code. Enhancements include the use of up-wind differencing in supersonic regions before shocks and a variable time step to accelerate convergence. An airfoil grid generation routine based on algebraic techniques is employed. The grids are clustered near shocks to improve resolution. Computed results are compared with other numerical results from the literature.

Pulliam, T. H.↗

On the performance of large Gaussian basis sets for the computation of total atomization energies

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

Martin, J. M. L.↗