Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations

The magnetic coupling constant of selected cuprate superconductor parent compounds has been determined by means of embedded cluster model and periodic calculations carried out at the same level of theory. The agreement between both approaches validates the cluster model. This model is subsequently employed in state-of-the-art configuration interaction calculations aimed to obtain accurate values of the magnetic coupling constant and hopping integral for a series of superconducting cuprates. Likewise, a systematic study of the performance of different ab initio explicitly correlated wave function methods and of several density functional approaches is presented. The accurate determination of the parameters of the t-J Hamiltonian has several consequences. First, it suggests that the appearance of high-Tc superconductivity in existing monolayered cuprates occurs with J/t in the 0.20¿0.35 regime. Second, J/t=0.20 is predicted to be the threshold for the existence of superconductivity and, third, a simple and accurate relationship between the critical temperatures at optimum doping and these parameters is found. However, this quantitative electronic structure versus Tc relationship is only found when both J and t are obtained at the most accurate level of theory.

“Seaweed exudates and settlement behaviour of sedentary organisms"

The present investigation has looked exclusively into the aspect of the biological phenomenon of settling behaviour by two serious fouling offenders encountered in the tropical seas mainly on the hulls of ships and stationary structures in the harbours. The cue to study the behaviour was adopted from the observations so far made by scientists on the epizoic growth of these organisms on the surfaces of algal fronds of variegated shape, texture, size etc. The results do indicate that there are sufficient qualities of bioactive substances produced by plants occupying the lowest categories in organic evolution and curiously enough these substances have withstood the test of time.

Salmonella cross contamination in retail chicken outlets and the efficacy of spice extracts on salmonella enteritidis growth inhibhition on various surfaces

The source of samonella cross contamination in 15 retail chicken outlets in aresidual area in coimbatore city ,sourthern India was studied. Chopping boards and the butchers hands were predominant followed by knives and the weighing balance tray. Serotyping of the salmonella strains revealed that all strains were salmonella enteritis, except one which was found to be salmonella cerro.The anti bacterial activity of commonly used spices were evaluated.

Comparative effectiveness of solar disinfection using small-scale batch reactors with reflective, absorptive and transmissive rear surfaces

This study investigated the enhancement of solar disinfection using custom-made batch reactors with reflective (foil-backed) or absorptive (black-backed) rear surfaces, under a range of weather conditions in India. Plate counts of Escherichia coli ATCC11775 were made under aerobic conditions and under conditions where reactive oxygen species (ROS) were neutralised, i.e. in growth medium supplemented with 0.05% w/v sodium pyruvate plus incubation under anaerobic conditions. While the addition of either an absorptive or a reflective backing enhanced reactor performance under strong sunlight, the reflective reactor was the only system to show consistent enhancement under low sunlight, where the process was slowest. Counts performed under ROS-neutralised conditions were slightly higher than those in air, indicating that a fraction of the cells become sub-lethally injured during exposure to sunlight to the extent that they were unable to grow aerobically. However, the influence of this phenomenon on the dynamics of inactivation was relatively small

Preferential exposure of certain crystallographic planes on the surface of spinel ferrites: a study by LEIS on polycrystalline spinel ferrite surfaces

Spinel ferrites are commercially important because of their excellent magnetic and catalytic properties. The study by Low Energy Ion Scattering (LEIS) can reveal atomic scale information on the surface. The surface of selected spinel ferrites was investigated by LEIS. It has been found that it is the octahedral sites which are preferentially exposed on the surface of the spinel ferrites. So the probable planes which are exposed on spinel ferrite surfaces are D(110) or B(111). This prediction using LEIS gives scope for tailor-making compounds with catalytically active ions on the surface for various catalytic reactions.

Unusual surface and edge morphologies, sp2 to sp3 hybridized transformation and electronic damage after Ar+ ion irradiation of few-layer graphene surfaces

Roughness and defects induced on few-layer graphene (FLG) irradiated by Ar+ ions at different energies were investigated using X-ray photoemission spectroscopy (XPS) and atomic force microscopy techniques. The results provide direct experimental evidence of ripple formation, sp2 to sp3 hybridized carbon transformation, electronic damage, Ar+ implantation, unusual defects and edge reconstructions in FLG, which depend on the irradiation energy. In addition, shadowing effects similar to those found in oblique-angle growth of thin films were seen. Reliable quantification of the transition from the sp2-bonding to sp3-hybridized state as a result of Ar+ ion irradiation is achieved from the deconvolution of the XPS C (1s) peak. Although the ion irradiation effect is demonstrated through the shape of the derivative of the Auger transition C KVV spectra, we show that the D parameter values obtained from these spectra which are normally used in the literature fail to account for the sp2 to sp3 hybridization transition. In contrast to what is known, it is revealed that using ion irradiation at large FLG sample tilt angles can lead to edge reconstructions. Furthermore, FLG irradiation by low energy of 0.25 keV can be a plausible way of peeling graphene layers without the need of Joule heating reported previously

Influence of Interface Surface Geometries In The Tensile Characteristics Of Friction Welded Joints From Aluminium Alloys

Friction welding is a solid state joining process that produces coalescence in materials, using the heat developed between surfaces through a combination of mechanical induced rubbing motion and applied load. In rotary friction welding technique heat is generated by the conversion of mechanical energy into thermal energy at the interface of the work pieces during rotation under pressure. Traditionally friction welding is carried out on a dedicated machine because of its adaptability to mass production. In the present work, steps were made to modify a conventional lathe to rotary friction welding set up to obtain friction welding with different interface surface geometries at two different speeds and to carry out tensile characteristic studies. The surface geometries welded include flat-flat, flat-tapered, tapered-tapered, concave-convex and convex-convex. A comparison of maximum load, breaking load and percentage elongation of different welded geometries has been realized through this project. The maximum load and breaking load were found to be highest for weld formed between rotating flat and stationary tapered at 500RPM and the values were 19.219kN and 14.28 kN respectively. The percentage elongation was found to be highest for weld formed between rotating flat and stationary flat at 500RPM and the value was 21.4%. Hence from the studies it is cleared that process parameter like “interfacing surface geometries” of weld specimens have strong influence on tensile characteristics of friction welded joints

Ein Beitrag zur Modellierung und Simulation von elektromechanischen Systemen

Die in dieser Arbeit durchgeführten Untersuchungen zeigen, daß es möglich ist, komplexe thermische Systeme, unter Verwendung der thermisch-, elektrischen Analogien, mit PSpice zu simulieren. Im Mittelpunkt der Untersuchungen standen hierbei Strangkühlkörper zur Kühlung von elektronischen Bauelementen. Es konnte gezeigt werden,daß alle Wärmeübertragungsarten, (Wärmeleitung, Konvektion und Wärmestrahlung) in der Simulation berücksichtigt werden können. Für die Berechnung der Konvektion wurden verschiedene Methoden hergeleitet. Diese gelten zum einen für verschiedene Kühlkörpergeometrien, wie z.B. ebene Flächen und Kühlrippenzwischenräume, andererseits unterscheiden sie sich, je nachdem, ob freie oder erzwungene Konvektion betrachtet wird. Für die Wärmestrahlung zwischen den Kühlrippen wurden verschiedenen Berechnungsmethoden entwickelt. Für die Simulation mit PSpice wurde die Berechnung der Wärmestrahlung zwischen den Kühlrippen vereinfacht. Es konnte gezeigt werden, daß die Fehler, die durch die Vereinfachung entstehen, vernachlässigbar klein sind. Für das thermische Verhalten einer zu kühlenden Wärmequelle wurde ein allgemeines Modell entworfen. Zur Bestimmung der Modellparameter wurden verschiedene Meßverfahren entwickelt. Für eine im Fachgebiet Elektromechanik entwickelte Wärmequelle zum Test von Kühlvorrichtungen wurde mit Hilfe dieser Meßverfahren eine Parameterbestimmung durchgeführt. Die Erstellung des thermischen Modells eines Kühlkörpers für die Simulation in PSpice erfordert die Analyse der Kühlkörpergeometrie. Damit diese Analyse weitestgehend automatisiert werden kann, wurden verschiedene Algorithmen unter Matlab entwickelt. Es wurde ein Algorithmus entwickelt, der es ermöglicht, den Kühlkörper in Elementarzellen zu zerlegen, die für die Erstellung des Simulationsmodells benötigt werden. Desweiteren ist es für die Simulation notwendig zu wissen, welche der Elementarzellen am Rand des Kühlkörpers liegen, welche der Elementarzellen an einem Kühlrippenzwischenraum liegen und welche Kühlkörperkanten schräg verlaufen. Auch zur Lösung dieser Aufgaben wurden verschiedene Algorithmen entwickelt. Diese Algorithmen wurden zu einem Programm zusammengefaßt, das es gestattet, unterschiedliche Strangkühlkörper zu simulieren und die Simulationsergebnisse in Form der Temperaturverteilung auf der Montagefläche des Kühlkörpers grafisch darzustellen. Es können stationäre und transiente Simulationen durchgeführt werden. Desweiteren kann der thermische Widerstand des Kühlkörpers RthK als Funktion der Verlustleistung der Wärmequelle dargestellt werden. Zur Verifikation der Simulationsergebnisse wurden Temperaturmessungen an Kühlkörpern durchgeführt und mit den Simulationsergebnissen verglichen. Diese Vergleiche zeigen, daß die Abweichungen im Bereich der Streuung der Temperaturmessung liegen. Das hier entwickelte Verfahren zur thermischen Simulation von Strangkühlkörpern kann somit als gut bewertet werden.

Spacelike maximal surfaces in 3D Lorentz-Minkowski space

We investigate spacelike maximal surfaces in 3-dimensional Lorentz-Minkowski space, give an Enneper-Weierstrass representation of such surfaces and classify those with a Lorentzian or Euclidian rotation symmetry.

Construction of fractal interpolation surfaces on rectangular grids

We present a general method of generating continuous fractal interpolation surfaces by iterated function systems on an arbitrary data set over rectangular grids and estimate their Box-counting dimension.

Construction of recurrent fractal interpolation surfaces(RFISs) on rectangular grids

A recurrent iterated function system (RIFS) is a genaralization of an IFS and provides nonself-affine fractal sets which are closer to natural objects. In general, it's attractor is not a continuous surface in R3. A recurrent fractal interpolation surface (RFIS) is an attractor of RIFS which is a graph of bivariate continuous interpolation function. We introduce a general method of generating recurrent interpolation surface which are at- tractors of RIFSs about any data set on a grid.

Numerical Methods for Non-Stationary Stokes Flow

We consider a first order implicit time stepping procedure (Euler scheme) for the non-stationary Stokes equations in smoothly bounded domains of R3. Using energy estimates we can prove optimal convergence properties in the Sobolev spaces Hm(G) (m = 0;1;2) uniformly in time, provided that the solution of the Stokes equations has a certain degree of regularity. For the solution of the resulting Stokes resolvent boundary value problems we use a representation in form of hydrodynamical volume and boundary layer potentials, where the unknown source densities of the latter can be determined from uniquely solvable boundary integral equations’ systems. For the numerical computation of the potentials and the solution of the boundary integral equations a boundary element method of collocation type is used. Some simulations of a model problem are carried out and illustrate the efficiency of the method.

Dipodal Ferrocene Derivatives for Nanostructured Redox-Functionalised Surfaces

Self-assembled monolayers (SAMs) on solid surfaces are of great current interest in science and nanotechnology. This thesis describes the preparation of several symmetrically 1,1’-substituted ferrocene derivatives that contain anchoring groups suitable for chemisorption on gold and may give rise to SAMs with electrochemically switchable properties. The binding groups are isocyano (-NC), isothiocyanato (-NCS), phosphanyl (-PPh2), thioether (-SR) and thienyl. In the context of SAM fabrication, isothiocyanates and phosphanes are adsorbate systems which, surprisingly, have remained essentially unexplored. SAMs on gold have been fabricated with the adsorbates from solution and investigated primarily by X-ray photoelectron spectroscopy and near-edge X-ray absorption fine structure spectroscopy. The results of these analytical investigations are presented and discussed in matters of the film quality and possible binding modes. The quality of self-assembled monolayers fabricated from 1,1’-diisocyanoferrocene and 1,1’-diisothiocyanatoferrocene turned out to be superior to that of films based on the other adsorbate species investigated. Films of those absorbates as well as of dppf afforded well-defined SAMs of good quality. All other films of this study based on sulfur containing anchoring groups exhibit chemical inhomogeneity and low orientational order of the film constituents and therefore failed to give rise to well-defined SAMs. Surface coordination chemistry is naturally related to molecular coordination chemistry. Since all SAMs described in this thesis were prepared on gold (111) surfaces, the ferrocene-based ligands of this study have been investigated in their ability for complexation towards gold(I). The sulfur-based ferrocene ligands [fc(SR)2] failed to give stable gold(I) complexes. In contrast, 1,1’-diisocyanoferrocene (1) proved to be an excellent ligand for the complexation of gold(I). Several complexes were prepared and characterised utilising a series of gold(I) acetylides. These complexes show interesting structural motifs in the solid state, since intramolecular aurophilic interactions lead to a parallel orientation of the isocyano moieties, combined with an antiparallel alignment of neighbouring units. The reaction of 1 with the gold(I) acetylide [Au(C≡C–Fc)]n turned out to be very unusual, since the two chemically equivalent isocyano groups undergo a different reaction. One group shows an ordinary coordination and the other one undergoes an extraordinary 1,1-insertion into the Au-C bond. As a sideline of the research of this thesis several ferrocene derivatives have been tested for their suitability for potential surface reactions. Copper(I) mediated 1,3-dipolar cycloadditions of azidoferrocene derivatives with terminal alkynes appeared very promising in this context, but failed to a certain extent in terms of ‘click’ chemistry, since the formation of the triazoles depended on the strict exclusion of oxygen and moisture and yields were only moderate. Staudinger reactions between dppf and azidoferrocene derivatives were also tested. The nucleophilic additions of secondary amines to 1,1’-diisothiocyanatoferrocene led to the respective thiourea derivatives in quantitative yields.