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2006

Virginia Commonwealth University

Articles 1 - 30 of 48

Full-Text Articles in Physical Sciences and Mathematics

Cowboy: An Agile Programming Methodology For A Solo Programmer, Ashby Brooks Hollar Jan 2006

Cowboy: An Agile Programming Methodology For A Solo Programmer, Ashby Brooks Hollar

Theses and Dissertations

Very little research in software engineering has focused on the model of a programmer working alone. These so-called cowboys are disdained for not working in teams to build software. In reality many cowboys work by themselves due to the circumstances of their work environment, not because they are unable or unwilling to work with well with others. These solo programmers could benefit from a methodology to assist them in consistently developing reliable software on time and within budget while satisfying the customer's needs. Cowboy was designed to help fill this void. This agile-based system incorporates the benefits of agile methodologies …

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Optical Susceptibilities Of Supported Indium Tin Oxide Thin Films, Jonathan L. Humphrey, Darius Kuciauskas Jan 2006

Optical Susceptibilities Of Supported Indium Tin Oxide Thin Films, Jonathan L. Humphrey, Darius Kuciauskas

Chemistry Publications

The third-order nonlinear optical susceptibility of indium tin oxide (ITO) thin films on glass substrates, χ(3)ITO, was determined in the near-IR spectral region using degenerate four wave mixing (DFWM)spectroscopy with 100fs laser pulses. A DFWM method for measuring thin films on thick substrates was refined for the characterization of films less than 100nm thick and applied to ∼25nm thick ITO films. It was found that χ(3)ITO is purely electronic at 900–1300nm (11000–7700cm−1) and has a value of (2.16±0.18)×10−18m2V−2. Theχ(3)ITO value reaches (3.36±0.28)×10−18m2V−2 at 1500nm (6700cm−1) due to two-photon absorption by free carriers (electrons). Ultrafast electron relaxation was also observed. The …

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Reversible Paramagnetism To Ferromagnetism In Transition Metal-Doped Tio2 Nanocrystals Prepared By Microwave Irradiation, Garry Glaspell, Asit B. Panda, M. S. El-Shall Jan 2006

Reversible Paramagnetism To Ferromagnetism In Transition Metal-Doped Tio2 Nanocrystals Prepared By Microwave Irradiation, Garry Glaspell, Asit B. Panda, M. S. El-Shall

Chemistry Publications

TiO2nanoparticlesdoped with 1%, 5%, and 10% M (M=Co, Fe, and Ni) were prepared by microwave irradiation and characterized using x-ray diffraction, transmission electron microscopy, and magnetometry. The as-prepared samples are found to be paramagnetic at room temperature, with the magnetic susceptibility following the Curie-Weiss law in the investigated range of 2–300K. However, transformation from paramagnetism to room-temperature ferromagnetism (RTFM) was observed by hydrogenating the samples at 400°C. Reheating in air converted the samples back to paramagnetic while rehydrogenating the samples again induced ferromagnetism. It is argued that the reversible RTFM observed is due to interaction between the dopant metal ions …

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Cation Occupancy Determination In Manganese Zinc Ferrites Using Fourier Transform Infrared Spectroscopy, M. D. Shultz, E. E. Carpenter, S. A. Morrison, S. Calvin Jan 2006

Cation Occupancy Determination In Manganese Zinc Ferrites Using Fourier Transform Infrared Spectroscopy, M. D. Shultz, E. E. Carpenter, S. A. Morrison, S. Calvin

Chemistry Publications

The magnetic and electric properties of ferrites are influenced by the cation distribution within the crystalline spinel lattice. Methods such as extended x-ray-absorption fine structure(EXAFS) have been used to determine cation occupancies within the crystalline structure of materials such as manganesezincferrite (MZFO); however, it is not practical to be used for daily analysis. Fourier transform infrared (FTIR)spectroscopy is another technique which has the potential to determine cation occupancy while offering speed and convenience. In the literature it has been demonstrated that in ferrite systems FTIR data can be correlated to cation percentages when comparing tetrahedral (Td) and octahedral (Oh) sites. …

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Orientational Correlations In Liquid Acetone And Dimethyl Sulfoxide: A Comparative Study, Sylvia E. Mclain, Alan K. Soper, Alenka Luzar Jan 2006

Orientational Correlations In Liquid Acetone And Dimethyl Sulfoxide: A Comparative Study, Sylvia E. Mclain, Alan K. Soper, Alenka Luzar

Chemistry Publications

The structure of acetone and dimethyl sulfoxide in the liquid state is investigated using a combination of neutron diffractionmeasurements and empirical potential structure refinement (EPSR) modeling. By extracting the orientational correlations from the EPSR model, the alignment of dipoles in both fluids is identified. At short distances the dipoles or neighboring molecules are found to be in antiparallel configurations, but further out the molecules tend to be aligned predominately as head to tail in the manner of dipolar ordering. The distribution of these orientations in space around a central molecule is strongly influenced by the underlying symmetry of the central …

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Isolation Of Legionella Pneumophila From Well-Maintained Emergency Showers And Eyewash Stations, Jessica Mae Myers Jan 2006

Isolation Of Legionella Pneumophila From Well-Maintained Emergency Showers And Eyewash Stations, Jessica Mae Myers

Theses and Dissertations

Legionella pneumophila is a gram-negative bacterium responsible for Legionnaire's disease, and is commonly transmitted via aerosolized water. Legionella colonization of emergency eyewash and shower stations may pose an exposure hazard to users of these stations. There is little information about the role of these stations as significant reservoirs for Legionella. Samples were collected from 67 stations in an industrial facility. At the time of this study, the stations within this facility were under a routine maintenance program that included at least monthly flushing. This study also included the analysis for other bacterial organisms to determine an association between the presence …

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Magnetic And Mossbauer Spectroscopy Studies Of Nanocrystalline Iron Oxide Aerogels, E. E. Carpenter, J. W. Long, D. R. Rolison, M. S. Logan, K. Pettigrew, R. M. Stroud, L. Theil Kuhn, B. Rosendahl Hasen, S. Mørup Jan 2006

Magnetic And Mossbauer Spectroscopy Studies Of Nanocrystalline Iron Oxide Aerogels, E. E. Carpenter, J. W. Long, D. R. Rolison, M. S. Logan, K. Pettigrew, R. M. Stroud, L. Theil Kuhn, B. Rosendahl Hasen, S. Mørup

Chemistry Publications

A sol-gel synthesis was used to produce iron oxide aerogels. These nanocrystalline aerogels have a pore-solid structure similar to silica aerogels but are composed entirely of iron oxides. Mössbauer experiments and x-ray diffraction showed that the as-prepared aerogel is an amorphous or poorly crystalline iron oxide, which crystallized as a partially oxidized magnetite during heating in argon. After further heat treatment in air, the nanocrystallites are fully converted to maghemite. The particles are superparamagnetic at high temperatures, but the magnetic properties are strongly influenced by magnetic interactions between the particles at lower temperatures.

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Structure And Bonding Of Au5m (M=Na, Mg, Al, Si, P, And S) Clusters, Chiranjib Majumder, Anil K. Kandalam, Puru Jena Jan 2006

Structure And Bonding Of Au5m (M=Na, Mg, Al, Si, P, And S) Clusters, Chiranjib Majumder, Anil K. Kandalam, Puru Jena

Physics Publications

The atomic and electronic structure of Au5M (M=Na, Mg, Al, Si, P, S, and Au) clusters have been investigated using generalized gradient approximation to the density functional theory. Depending on the nature of interaction with different impurity elements a structural transition from planar to nonplanar configuration has been observed in Au5M. With the exception of S, impurities with p electrons (Al, Si, P) yield nonplanar geometries of Au5M clusters, while those with selectrons (Na, Mg) yield planar geometries. The properties of Au5Scluster are anomalous: The cluster not only has a planar geometry, but also is chemically most stable with the …

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Dehydrogenation Mechanism In Catalyst-Activated Mgh2, S. Li, Puru Jena, R. Ahuja Jan 2006

Dehydrogenation Mechanism In Catalyst-Activated Mgh2, S. Li, Puru Jena, R. Ahuja

Physics Publications

A small amount of Nb2O5 catalyst is known to substantially improve the desorption thermodynamics and kinetics of MgH2. Using density functional theory in combination with ab initio molecular dynamics simulation, we provide theoretical understanding of the mechanism of dehydrogenation in Nb doped MgH2. We show that the substitution of Nb at the Mg site followed by the clustering of H around Nb is a likely pathway for hydrogen desorption. We also find that dehydrogenation from the vicinity of Mg vacancies is exothermic. However, the vacancies are not likely to play a significant role in hydrogen desorption due to their high …

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Electronic Counting Rules For The Stability Of Metal-Silicon Clusters, J. Ulises Reveles, Shiv N. Khanna Jan 2006

Electronic Counting Rules For The Stability Of Metal-Silicon Clusters, J. Ulises Reveles, Shiv N. Khanna

Physics Publications

First principles electronic structure calculations have been carried out to examine the stability of cationic, neutral, and anionic MSi15, MSi16, and MSi17 (M=Sc, Ti, and V) clusters. ScSi16−, TiSi16, and VSi16+ are found to be particularly stable in agreement with recent experiments. It is shown that the enhanced stability can be reconciled within a model where each Si atom coordinated to the metal contributes one electron to the valence pool. Clusters where the total number of valence electrons obtained by summing one electron from each Si site coordinated to metal atom and the valence electrons of the metal attain 20 …

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Effect Of Ti And Metal Vacancies On The Electronic Structure, Stability, And Dehydrogenation Of Na3alh6: Supercell Band-Structure Formalism And Gradient-Corrected Density-Functional Theory, S. Li, Puru Jena Jan 2006

Effect Of Ti And Metal Vacancies On The Electronic Structure, Stability, And Dehydrogenation Of Na3alh6: Supercell Band-Structure Formalism And Gradient-Corrected Density-Functional Theory, S. Li, Puru Jena

Physics Publications

Electronic and structural properties of sodium-aluminum hexahydride (Na3AlH6) formed during the decomposition reaction of sodium alanate (NaAlH4) and the effects of Ti catalyst are studied using supercell approach and density-functional theory. The preferred site of Ti has been determined by substituting it at both the Na and Al sites and comparing the respective formation energies. The least unfavorable site for Ti is found to be the Al site. To examine the role of Ti substitution on the desorption of hydrogen, the energy cost to remove a H atom from the vicinity of Ti was calculated and compared with that from …

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Effect Of Au Coating On The Magnetic And Structural Properties Of Fe Nanoclusters For Use In Biomedical Applications: A Density-Functional Theory Study, Q. Sun, A. K. Kandalam, Q. Wang, Puru Jena, Y. Kawazoe, M. Marquez Jan 2006

Effect Of Au Coating On The Magnetic And Structural Properties Of Fe Nanoclusters For Use In Biomedical Applications: A Density-Functional Theory Study, Q. Sun, A. K. Kandalam, Q. Wang, Puru Jena, Y. Kawazoe, M. Marquez

Physics Publications

In this paper, we report the first systematic theoretical study of gold-coated iron nanoclusters, aiming at understanding the magnetic properties of this core-shell structure used in biomedical applications. The calculations based on density-functional theory focus on the effect of gold coating on the magnetic and structural properties of iron clusters of various sizes, and the reaction of the bare and coated iron clusters with oxygen. Our results show that the magnetic moment of iron nanocore with gold coating is still significantly higher than that in bulk Fe; the coupling between Fe atoms remained ferromagnetic and is insensitive to the thickness …

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Structure And Stability Of Co-N(Pyridine)(M)(-) Clusters: Absence Of Metal Inserted Structures, B. Douglas Edmonds, A. K. Kandalam, S. N. Khanna, X. Li, A. Grubisic, I. Khanna, K. H. Bowen Jan 2006

Structure And Stability Of Co-N(Pyridine)(M)(-) Clusters: Absence Of Metal Inserted Structures, B. Douglas Edmonds, A. K. Kandalam, S. N. Khanna, X. Li, A. Grubisic, I. Khanna, K. H. Bowen

Physics Publications

A synergistic approach combining the experimental photoelectron spectroscopy and theoretical electronic structure studies is used to probe the geometrical structure and the spin magnetic moment of Con(pyridine)−m clusters. It is predicted that the ground state of Co(pyridine)− is a structure where the Co atom is inserted in a CH bond. However, the insertion is marked by a barrier of 0.33eV that is not overcome under the existing experimental conditions resulting in the formation of a structure where Co occupies a site above the pyridine plane. For Co2(pyridine)−, a ground-state structure is predicted in which the Co2 diametric moiety is inserted …

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Hydrogen Storage And The 18-Electron Rule, Boggavarapu Kiran, Anil K. Kandalam, Puru Jena Jan 2006

Hydrogen Storage And The 18-Electron Rule, Boggavarapu Kiran, Anil K. Kandalam, Puru Jena

Physics Publications

We show that the 18-electron rule can be used to design new organometallic systems that can store hydrogen with large gravimetric density. In particular, Ti containing organic molecules such as C4H4, C5H5, and C8H8 can store up to 9wt% hydrogen, which meets the Department of Energy target for the year 2015. More importantly, hydrogen in these materials is stored in molecular form with an average binding energy of about 0.55eV∕H2 molecule, which is ideal for fast kinetics. Using molecular orbitals we have analyzed the maximum number of H2 molecules that can be adsorbed as well as the nature of their …

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Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang Jan 2006

Gold As Hydrogen: Structural And Electronic Properties And Chemical Bonding In Si3au3+/0/- And Comparisons To Si3h3+/0/-, Boggavarapu Kiran, Xi Li, Hua-Jin Zhai, Lai-Sheng Wang

Physics Publications

A single Au atom has been shown to behave like H in its bonding to Si in several mono- and disilicon gold clusters. In the current work, we investigate the Au∕H analogy in trisilicon gold clusters, Si3Au+∕0∕−3. Photoelectron spectroscopy and density functional calculations are combined to examine the geometric and electronic structure of Si3Au−3. We find that there are three isomers competing for the ground state of Si3Au−3 as is the case for Si3H−3. Extensive structural searches show that the potential energy surfaces of the trisilicon gold clusters (Si3Au−3, Si3Au3, and Si3Au+3) are similar to those of the corresponding silicon …

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Strong Suppression Of The Yellow Luminescence In C-Doped Gan In Air Ambient, Michael A. Reshchikov Jan 2006

Strong Suppression Of The Yellow Luminescence In C-Doped Gan In Air Ambient, Michael A. Reshchikov

Physics Publications

The authors observed a drastic reduction of the yellow luminescence (YL) intensity in carbon-doped semi-insulating GaN in air or oxygen ambient as compared to the intensity in vacuum. The YL intensity dropped about 300 times while the exciton emission remained almost unchanged. The authors assume that the donor-acceptor-pair transitions involving a gallium vacancy complex in a thin near-surface region cause the strong YL. Oxygen molecules or ions induce the surface states acting as a very efficient channel of nonradiative recombination. The results indicate that carbon may not be involved in the acceptor responsible for the YL band in GaN:C.

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Midinfrared Intersubband Absorption In Znxcd1−Xse/Znx′Cdy′Mg1−X′−Y′Se Multiple Quantum Well Structures, H. Lu, A. Shen, M. C. Tamargo, C. Y. Song, H. C. Liu, S. K. Zhang, R. R. Alfano, M. Muñoz Jan 2006

Midinfrared Intersubband Absorption In Znxcd1−Xse/Znx′Cdy′Mg1−X′−Y′Se Multiple Quantum Well Structures, H. Lu, A. Shen, M. C. Tamargo, C. Y. Song, H. C. Liu, S. K. Zhang, R. R. Alfano, M. Muñoz

Physics Publications

The authors report the observation of intersubband absorption in ZnxCd(1−x)Se/Znx′Cdy′Mg(1−x′−y′)Semultiple quantum wells. Lattice-matched samples were grown by molecular beam epitaxy on InP (001) substrates. Photoluminescence measurements indicate that the samples have excellent material quality. The peak absorption wavelengths measured by Fourier transform infrared spectroscopy are 3.99 and 5.35μm for two samples with ZnxCd(1−x)Se well widths of 28 and 42Å, respectively. These values fall within the 3–5μm wavelength range, which is of interest for midinfrared intersubband devices, such as quantum cascade lasers and quantum well infrared photodetectors. Their experimental results fit well with theoretical predictions based on the envelope function approximation. …

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Determination Of Acceptor Concentration In Gan From Photoluminescence, Michael A. Reshchikov Jan 2006

Determination Of Acceptor Concentration In Gan From Photoluminescence, Michael A. Reshchikov

Physics Publications

The concentration of the acceptor responsible for the yellow luminescence (YL) band at about 2.2eV in GaN is determined from photoluminescence. The YL band intensity increases linearly with excitation power density and partially saturates above some critical value. The dependence is quantitatively described within a phenomenological model accounting for recombination statistics in GaN layer and saturation of acceptors with photogenerated holes. The incomplete saturation of the YL intensity at high excitation intensities is explained by gradual saturation of acceptors at different distances from the sample surface. The identity of deep and shallow acceptors in GaN is discussed.

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Chemometric Analysis Of Multivariate Liquid Chromatography Data: Applications In Pharmacokinetics, Metabolomics, And Toxicology, Sarah Elizabeth Graham Porter Jan 2006

Chemometric Analysis Of Multivariate Liquid Chromatography Data: Applications In Pharmacokinetics, Metabolomics, And Toxicology, Sarah Elizabeth Graham Porter

Theses and Dissertations

In the first part of this work, LC-MS data were used to calculate the in-vitro intrinsic clearances (CLint) for the metabolism of p-methoxyrnethamphetamine (PMMA) and fluoxetine by the CYP2D6 enzyme using a steady-state (SS) approach and a new general enzyme (GE) screening method. For PMMA, the SS experiment resulted in a CLint of 2.7 ± 0.2 µL pmol 2D6-1min-1 and the GE experiment resulted in a CLint of 3.0 ± 0.6 µL pmol 2D6-1min-1. For fluoxetine, the SS experiment resulted in a CLint of 0.33 ± 0.17 µL pmol 2D6-1min-1 and the GE experiment resulted in a CLint of 0.188 …

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Forecasting Stability Levels For The Countries Of The Former Soviet Union, Margaret Erin Keck Jan 2006

Forecasting Stability Levels For The Countries Of The Former Soviet Union, Margaret Erin Keck

Theses and Dissertations

United States intelligence officers and policymakers need reliable forecasts of country, regional, and global stability or instability. Such forecasts require a methodology for identifying and analyzing factors that contribute to stability. The anticipation of this stability level can facilitate crisis warning and diplomatic strategies for various timelines, including five, ten, and twenty year forecasts. While the problem of forecasting can be tackled in various ways, in the interest of time and space, I will only go into a few of them. The approach I will use is multiple linear regression to generate a short-term forecast for the stability levels of …

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A Normal-Mixture Model With Random-Effects For Rr-Interval Data, Jessica Mckinney Ketchum Jan 2006

A Normal-Mixture Model With Random-Effects For Rr-Interval Data, Jessica Mckinney Ketchum

Theses and Dissertations

In many applications of random-effects models to longitudinal data, such as heart rate variability (HRV) data, a normal-mixture distribution seems to be more appropriate than the normal distribution assumption. While the random-effects methodology is well developed for several distributions in the exponential family, the case of the normal-mixture has not been dealt with adequately in the literature. The models and the estimation methods that have been proposed in the past assume the conditional model (fixing the random-effects) to be normal and allow a mixture distribution for the random effects (Xu and Hedeker, 2001, Xu, 1995). The methods proposed in this …

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Quantitative Model For The Prediction Of Hydrodynamic Size Of Nonionic Reverse Micelles, Melissa A. Michaels Jan 2006

Quantitative Model For The Prediction Of Hydrodynamic Size Of Nonionic Reverse Micelles, Melissa A. Michaels

Theses and Dissertations

The sizes of nonionic reverse micelles were investigated as a function of the molecular structure of the surfactant, the type of oil, the total concentration of surfactant [NP], the ratio of NP4 to total surfactant (r), the water to surfactant molar ratio (ω), temperature, salt concentration, and polar phase. The basis of our investigation was nonylphenol polyethoxylates - NP4 and NP7. Micelle sizes were determined using dynamic light scattering (DLS). A central composite experimental design was used to quantitatively model reverse micelle size as a function of ω, [NP], and r. The model has demonstrated the capability of predicting the …

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Determination Of The Band Gap Bowing Parameter Of A1xga1-Xn With Contactless Electroreflectance, Laura C. Mcglinchey Jan 2006

Determination Of The Band Gap Bowing Parameter Of A1xga1-Xn With Contactless Electroreflectance, Laura C. Mcglinchey

Theses and Dissertations

Contactless electroreflectance (CER), a modulation spectroscopy (MS) technique, has been used to study the A and C exciton transitions in A1xGa1-xN layers for a composition range of 0 ≤ x ≤ 0.48 at room temperature. Taking the entire composition range (0 ≤ x ≤ 1) into account by incorporating a previously reported band gap energy for AlN, the dependence of the A-exciton transition on composition showed a downward bowing from linearity. A bowing parameter of b = 1.7 eV was found. Analysis of the lower composition range 0 ≤ x ≤ 0.48 resulted in a linear fit, as did the …

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Subpicosecond Time-Resolved Raman Studies Of Field-Induced Transient Transport In An Inxga1−Xas-Based P-I-N Semiconductor Nanostructure, K. T. Tsen, Juliann G. Kiang, D. K. Ferry, Hadis Morkoç Jan 2006

Subpicosecond Time-Resolved Raman Studies Of Field-Induced Transient Transport In An Inxga1−Xas-Based P-I-N Semiconductor Nanostructure, K. T. Tsen, Juliann G. Kiang, D. K. Ferry, Hadis Morkoç

Physics Publications

Electron transient transport in an InxGa1−xAs-based (x=0.53) p-i-nnanostructure under the application of an electric field has been studied by time-resolvedRaman spectroscopy on a subpicosecond time scale and at T=300K. The experimental results reveal the time evolution of the electron distribution function and electron drift velocity with subpicosecond time resolution. These experimental results are compared with those of both InP-based and GaAs-based p-i-nnanostructures and provide a consistent understanding and better insight of electron transient transport phenomena in semiconductors.

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Clustering Of Cr In Gan Nanotubes And The Onset Of Ferrimagnetic Order, Q. Wang, Q. Sun, Puru Jena, Y. Kawazoe Jan 2006

Clustering Of Cr In Gan Nanotubes And The Onset Of Ferrimagnetic Order, Q. Wang, Q. Sun, Puru Jena, Y. Kawazoe

Physics Publications

A comprehensive theoretical study of the structure and magnetic properties of Cr-doped GaN nanotubes yields some interesting and unexpected results: (1) A single wall GaN nanotube constructed from the GaN wurtzite crystal relaxes to a carbon-like zigzag SWNT structure and remains stable at 300K, while a multiwall GaN nanotube retains its original wurtzite form. (2) Cr atoms prefer to form clusters and the underlying magnetism depends on the degree of clustering. (3) The coupling between two Cr atoms mediated by the neighboring N is ferromagnetic, but changes to ferrimagnetic as the cluster grows. These results are based on spin polarized …

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Ferromagnetism In Al1−Xcrxn Thin Films By Density Functional Calculations, Q. Wang, A. K. Kandalam, Q. Sun, Puru Jena Jan 2006

Ferromagnetism In Al1−Xcrxn Thin Films By Density Functional Calculations, Q. Wang, A. K. Kandalam, Q. Sun, Puru Jena

Physics Publications

We report the results of a theoretical study of magnetic coupling between Cr atoms doped in bulk AlN as well as AlN (112¯0) thin films having wurtzite structure. The calculations are based on density fuctional theory with the generalized gradient approximation to the exchange and correlation potential. In the thin film, modeled by a slab of finite thickness, Cr atoms are found to cluster around N on the surface layer and couple ferromagnetically. The results for the Cr-doped AlN crystal are similar, namely, Cr atoms cluster around N and couple ferromagnetically. In the thin film, the preference of Cr to …

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Structural, Electronic, And Chemical Properties Of Multiply Iodized Aluminum Clusters, N. O. Jones, J. Ulises Reveles, S. N. Khanna, D. E. Bergeron, P. J. Roach, A. W. Castleman Jr. Jan 2006

Structural, Electronic, And Chemical Properties Of Multiply Iodized Aluminum Clusters, N. O. Jones, J. Ulises Reveles, S. N. Khanna, D. E. Bergeron, P. J. Roach, A. W. Castleman Jr.

Physics Publications

The electronic structure, stability, and reactivity of iodized aluminum clusters, which have been investigated via reactivity studies, are examined by first-principles gradient corrected density functional calculations. The observed behavior of Al13I−x and Al14I−x clusters is shown to indicate that for x⩽8, they consist of compact Al−13 and Al++14 cores, respectively, demonstrating that they behave as halogen- or alkaline earthlike superatoms. For x>8, the Al cores assume a cagelike structure associated with the charging of the cores. The observed mass spectra of the reacted clusters reveal that Al13I−x species are more stable for even x while Al14I−x exhibit enhanced stability …

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Optimal Clustering: Genetic Constrained K-Means And Linear Programming Algorithms, Jianmin Zhao Jan 2006

Optimal Clustering: Genetic Constrained K-Means And Linear Programming Algorithms, Jianmin Zhao

Theses and Dissertations

Methods for determining clusters of data under- specified constraints have recently gained popularity. Although general constraints may be used, we focus on clustering methods with the constraint of a minimal cluster size. In this dissertation, we propose two constrained k-means algorithms: Linear Programming Algorithm (LPA) and Genetic Constrained K-means Algorithm (GCKA). Linear Programming Algorithm modifies the k-means algorithm into a linear programming problem with constraints requiring that each cluster have m or more subjects. In order to achieve an acceptable clustering solution, we run the algorithm with a large number of random sets of initial seeds, and choose the solution …

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Synthesis Of Novel Antimycobacterials And A Fluorescent Sensor For Simple Carbohydrates, Brian Thomas Walker Jan 2006

Synthesis Of Novel Antimycobacterials And A Fluorescent Sensor For Simple Carbohydrates, Brian Thomas Walker

Theses and Dissertations

Cell surface carbohydrates play an important role in a wide variety of biological processes such as inflammation, tumor metastasis, and viral and bacterial infection. The goal of our research has been two-fold. The first objective was the synthesis of antimycobacterial compounds. A mannose containing tetrasaccharide from the mannan core of lipoarabinomannan (LAM) of Mycobacterium tuberculosis has been synthesized using α-D-methylmannopyranoside as starting material and Koeings-Knorr reactions to couple saccharides. The synthesis was completed in nine steps and in 14% total yield. This compound should be useful in competitive inhibition studies with macrophages or as an immunological marker. We have successfully …

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A Comparison Of Methods To Construct An Optimal Membership Function In A Fuzzy Database System, Joanne Marie Cunningham Jan 2006

A Comparison Of Methods To Construct An Optimal Membership Function In A Fuzzy Database System, Joanne Marie Cunningham

Theses and Dissertations

A fuzzy set is one in which membership in a category is not Boolean, rather items have a degree of membership. Fuzzy databases expand on this idea by storing fuzzy data and allowing data to be retrieved based on its degree of membership. Determining the degree of membership that satisfies the largest number of users is difficult. Five different methods of determining the membership function: the Direct Rating Method, the Random Method with step sizes of .02 and .03, the Steplock Method, and the Weighted Average Method, were compared on the basis of convergence and user satisfaction. The results support …

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