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#### Faculty / Organisational entity

Fragmentation of tropical rain forests is pervasive and results in various modifications in the ecosystem functioning such as … It has long been noticed that the colony densities of a dominant herbivore in the neotropics - leaf-cutting ant (LCA) - increase in fragmentation-related habitats like forest edges and small fragments, however the reasons for this increase are not clear. The aim of the study was to test the hypothesis that bottom-up control of LCA populations is less effective in fragmented compared to continuous forests and thus explains the increase in LCA colony densities in these habitats. In order to test for less effective bottom-up control, I proposed four working hypotheses. I hypothesized that LCA colonies in fragmented habitats (1) find more palatable vegetation due to low plant defences, (2) forage on few dominant species resulting in a narrow diet breadth, (3) possess small foraging areas and (4) increase herbivory rate at the colony level. The study was conducted in the remnants of the Atlantic rainforest in NE Brazil. Two fragmentation-related forest habitats were included: the edge and a 3500-ha continuous forest and the interior of the 50-ha forest fragment. The interior of the continuous forest served as a control habitat for the study. All working hypotheses can be generally accepted. The results indicate that the abundance of LCA host plant species in the habitats created by forest fragmentation along with weaker chemical defense of those species (especially the lack of terpenoids) allow ants to forage predominantly on palatable species and thus reduce foraging costs on other species. This is supported by narrower ant diet breadth in these habitats. Similarly, small foraging areas in edge habitats and in small forest fragments indicate that there ants do not have to go far to find the suitable host species and thus they save foraging costs. Increased LCA herbivory rates indicate that the damages (i.e., amount of harvested foliage) caused by LCA are more important in fragmentation-related habitats which are more vulnerable to LCA herbivory due to the high availability of palatable plants and a low total amount of foliage (LAI). (1) Few plant defences, (2) narrower ant diet breadth, (3) reduced colony foraging areas, and (4) increased herbivory rates, clearly indicate a weaker bottom-up control for LCA in fragmented habitats. Weak bottom-up control in the fragmentation-related habitats decreases the foraging costs of a LCA colony in these habitats and the colonies might use the surplus of energy resulting from reduced foraging costs to increase the colony growth, the reproduction and turnover. If correct, this explains why fragmented habitats support more LCA colonies at a given time compared to continuous forest habitats. Further studies are urgently needed to estimate LCA colony growth and turnover rates. There are indices that edge effects of forest fragmentation might be more responsible in regulating LCA populations than area or isolation effects. This emphasizes the need to conserve big forest fragments not to fall below a critical size and retain their regular shape. Weak bottom-up control of LCA populations has various consequences on forested ecosystems. I suggest a loop between forest fragmentation and LCA population dynamics: the increased LCA colony densities, along with lower bottom-up control increase LCA herbivory pressure on the forest and thus inevitably amplify the deleterious effects of fragmentation. These effects include direct consequences of leaf removal by ants and various indirect effects on ecosystem functioning. This study contributes to our understanding of how primary fragmentation effects, via the alteration of trophic interactions, may translate into higher order effects on ecosystem functions.

Under physiological conditions oxygen is constantly being converted to reactive oxygen intermediates, in mitochondria, peroxisomes, cytochrome p450 systems, macrophages, neutrophils and in plasma membranes. These reactive oxygen species (ROS) are toxic and therefore alter cell integrity leading to cell damage. To protect itself against this toxic effect of ROS, living systems have developed defence systems that scavenge ROS formation. These systems include some enzymes, transporting proteins and small antioxidant molecules for instance vitamin C and E. This thesis describes a study on the antioxidant chemistry and activity of vitamin C in vivo and in vitro systems using ESR spectroscopy. Also, a new method was designed to label ascorbic acid with a fluorescent marker. Moreover, some important criteria were considered for the evaluation and quantification of ascorbyl radicals in human blood plasma using two types of ESR spectrometers.

Non-commutative polynomial algebras appear in a wide range of applications, from quantum groups and theoretical physics to linear differential and difference equations. In the thesis, we have developed a framework, unifying many important algebras in the classes of \(G\)- and \(GR\)-algebras and studied their ring-theoretic properties. Let \(A\) be a \(G\)-algebra in \(n\) variables. We establish necessary and sufficient conditions for \(A\) to have a Poincar'e-Birkhoff-Witt (PBW) basis. Further on, we show that besides the existence of a PBW basis, \(A\) shares some other properties with the commutative polynomial ring \(\mathbb{K}[x_1,\ldots,x_n]\). In particular, \(A\) is a Noetherian integral domain of Gel'fand-Kirillov dimension \(n\). Both Krull and global homological dimension of \(A\) are bounded by \(n\); we provide examples of \(G\)-algebras where these inequalities are strict. Finally, we prove that \(A\) is Auslander-regular and a Cohen-Macaulay algebra. In order to perform symbolic computations with modules over \(GR\)-algebras, we generalize Gröbner bases theory, develop and respectively enhance new and existing algorithms. We unite the most fundamental algorithms in a suite of applications, called "Gröbner basics" in the literature. Furthermore, we discuss algorithms appearing in the non-commutative case only, among others two-sided Gröbner bases for bimodules, annihilators of left modules and operations with opposite algebras. An important role in Representation Theory is played by various subalgebras, like the center and the Gel'fand-Zetlin subalgebra. We discuss their properties and their relations to Gröbner bases, and briefly comment some aspects of their computation. We proceed with these subalgebras in the chapter devoted to the algorithmic study of morphisms between \(GR\)-algebras. We provide new results and algorithms for computing the preimage of a left ideal under a morphism of \(GR\)-algebras and show both merits and limitations of several methods that we propose. We use this technique for the computation of the kernel of a morphism, decomposition of a module into central characters and algebraic dependence of pairwise commuting elements. We give an algorithm for computing the set of one-dimensional representations of a \(G\)-algebra \(A\), and prove, moreover, that if the set of finite dimensional representations of \(A\) over a ground field \(K\) is not empty, then the homological dimension of \(A\) equals \(n\). All the algorithms are implemented in a kernel extension Plural of the computer algebra system Singular. We discuss the efficiency of computations and provide a comparison with other computer algebra systems. We propose a collection of benchmarks for testing the performance of algorithms; the comparison of timings shows that our implementation outperforms all of the modern systems with the combination of both broad functionality and fast implementation. In the thesis, there are many new non-trivial examples, and also the solutions to various problems, arising in different fields of mathematics. All of them were obtained with the developed theory and the implementation in Plural, most of them are treated computationally in this thesis for the first time.

We work in the setting of time series of financial returns. Our starting point are the GARCH models, which are very common in practice. We introduce the possibility of having crashes in such GARCH models. A crash will be modeled by drawing innovations from a distribution with much mass on extremely negative events, while in ''normal'' times the innovations will be drawn from a normal distribution. The probability of a crash is modeled to be time dependent, depending on the past of the observed time series and/or exogenous variables. The aim is a splitting of risk into ''normal'' risk coming mainly from the GARCH dynamic and extreme event risk coming from the modeled crashes. We will present several incarnations of this modeling idea and give some basic properties like the conditional first and second moments. For the special case that we just have an ARCH dynamic we can establish geometric ergodicity and, thus, stationarity and mixing conditions. Also in the ARCH case we formulate (quasi) maximum likelihood estimators and can derive conditions for consistency and asymptotic normality of the parameter estimates. In a special case of genuine GARCH dynamic we are able to establish L_1-approximability and hence laws of large numbers for the processes itself. We can formulate a conditional maximum likelihood estimator in this case, but cannot completely establish consistency for them. On the practical side we look for the outcome of estimating models with genuine GARCH dynamic and compare the result to classical GARCH models. We apply the models to Value at Risk estimation and see that in comparison to the classical models many of ours seem to work better although we chose the crash distributions quite heuristically.

This thesis deals with the development of thermoplastic polyolefin elastomers using recycled polyolefins and ground tyre rubber (GTR). The disposal of worn tyres and their economic recycling mean a great challenge nowadays. Material recycling is a preferred way in Europa owing to legislative actions and ecological arguments. This first step with worn tyres is already done in this direc-tion as GTR is available in different fractions in guaranteed quality. As the traditional applications of GTR are saturated, there is a great demand for new, value-added products containing GTR. So, the objective of this work was to convert GTR by reac-tive blending with polyolefins into thermoplastic elastomers (TPE) of suitable me-chanical and rheological properties. It has been established that bituminous reclamation of GTR prior to extrusion melt compounding with polyolefins is a promising way of TPE production. By this way the sol-content (acetone soluble fraction) of the GTR increases and the GTR particles can be better incorporated in the corresponding polyolefin matrix. The adhesion be-tween GTR and matrix is given by molecular intermingling in the resulting interphase. GTR particles of various production and mean particle size were involved in this study. As polyolefins recycled low-density polyethylene (LDPE), recycled high-density polyethylene (HDPE) and polypropylene (PP) were selected. First, the opti-mum conditions for the GTR reclamation in bitumen were established (160 °C < T < 180 °C; time ca. 4 hours). Polyolefin based TPEs were produced after GTR reclamation in extrusion compounding. Their mechanical (tensile behaviour, set properties), thermal (dynamic-mechanical thermal analysis, differential scanning calorimetry) and rheological properties (both in low- and high-shear rates ) were determined. The PE-based blends contained an ethylene/propylene/diene (EPDM) rubber as compatibilizer and their composition was as follows: PE/EPDM/GTR:bitumen = 50/25/25:25. The selected TPEs met the most important criterion, i.e. elongation at break > 100 %; compression set < 50%. The LDPE-based TPE (TPE(LDPE)) showed better me-chanical performance compared to the TPE(HDPE). This was assigned to the higher crystallinity of the HDPE. The PP-based blends of the compositions PP/(GTR-bitumen) 50/50 and 25/75, whereby the ratio of GTR/bitumen was 60/40, outperformed those containing non-reclaimed GTR. The related blends showed also a better compatibility with a PP-based commercial thermoplastic dynamic vulcanizate (TDV). Surprisingly, the mean particle size of the GTR, varied between < 0.2 and 0.4-0.7 mm, had a small effect on the mechanical properties, however somewhat larger for the rheological behaviour of the TPEs produced.

Metallocenes containing diarylethene type photochromic switches are synthesized, characterized and tested in polyolefin catalysts. Propylene polymerizations using unbridged bis(2,3-dibenzo[b]thiophen-3-yl)cyclopenta[b]thien-3-yl)zirconium dichloride/MAO (80) treated with 254nm UV irradiation produced bimodal polymer distributions by GPC. This was due to an increase in the low molecular weight fractions when the closed form of the catalyst/photoswitch was made. Comparison with similarly structured catalyst without photoisomerization properties did not produce bimodal polymer under identical conditions. Propylene polymerizations made with dimethylsilyl[(1,5-dimethyl-3-phenylcyclopenta[b]thien-6-yl)][(2,3-dibenzothien-3-yl)cyclopenta[b]thien-6-yl)]zirconium dichloride/MAO (86) with 254nm UV irradiation caused a 3 fold increase in the polymer molecular weight. Polymers made with ethylene and ethylene/hexene using (80) after UV irradiation did not show differences in measured polymer properties. Polymerizations with ethylene/ hexene mixtures using (86) had increased activity and co-monomer (hexene) incorporation with UV irradiation.

Within the last decades, a remarkable development in materials science took place -- nowadays, materials are not only constructed for the use of inert structures but rather designed for certain predefined functions. This innovation was accompanied with the appearance of smart materials with reliable recognition, discrimination and capability of action as well as reaction. Even though ferroelectric materials serve smartly in real applications, they also possess several restrictions at high performance usage. The behavior of these materials is almost linear under the action of low electric fields or low mechanical stresses, but exhibits strong non-linear response under high electric fields or mechanical stresses. High electromechanical loading conditions result in a change of the spontaneous polarization direction with respect to individual domains, which is commonly referred to as domain switching. The aim of the present work is to develop a three-dimensional coupled finite element model, to study the rate-independent and rate-dependent behavior of piezoelectric materials including domain switching based on a micromechanical approach. The proposed model is first elaborated within a two-dimensional finite element setting for piezoelectric materials. Subsequently, the developed two-dimensional model is extended to the three-dimensional case. This work starts with developing a micromechanical model for ferroelectric materials. Ferroelectric materials exhibit ferroelectric domain switching, which refers to the reorientation of domains and occurs under purely electrical loading. For the simulation, a bulk piezoceramic material is considered and each grain is represented by one finite element. In reality, the grains in the bulk ceramics material are randomly oriented. This property is taken into account by applying random orientation as well as uniform distribution for individual elements. Poly-crystalline ferroelectric materials at un-poled virgin state can consequently be characterized by randomly oriented polarization vectors. Energy reduction of individual domains is adopted as a criterion for the initiation of domain switching processes. The macroscopic response of the bulk material is predicted by classical volume-averaging techniques. In general, domain switching does not only depend on external loads but also on neighboring grains, which is commonly denoted as the grain boundary effect. These effects are incorporated into the developed framework via a phenomenologically motivated probabilistic approach by relating the actual energy level to a critical energy level. Subsequently, the order of the chosen polynomial function is optimized so that simulations nicely match measured data. A rate-dependent polarization framework is proposed, which is applied to cyclic electrical loading at various frequencies. The reduction in free energy of a grain is used as a criterion for the onset of the domain switching processes. Nucleation in new grains and propagation of the domain walls during domain switching is modeled by a linear kinetics theory. The simulated results show that for increasing loading frequency the macroscopic coercive field is also increasing and the remanent polarization increases at lower loading amplitudes. The second part of this work is focused on ferroelastic domain switching, which refers to the reorientation of domains under purely mechanical loading. Under sufficiently high mechanical loading, however, the strain directions within single domains reorient with respect to the applied loading direction. The reduction in free energy of a grain is used as a criterion for the domain switching process. The macroscopic response of the bulk material is computed for the hysteresis curve (stress vs strain) whereby uni-axial and quasi-static loading conditions are applied on the bulk material specimen. Grain boundary effects are addressed by incorporating the developed probabilistic approach into this framework and the order of the polynomial function is optimized so that simulations match measured data. Rate dependent domain switching effects are captured for various frequencies and mechanical loading amplitudes by means of the developed volume fraction concept which relates the particular time interval to the switching portion. The final part of this work deals with ferroelectric and ferroelastic domain switching and refers to the reorientation of domains under coupled electromechanical loading. If this free energy for combined electromechanical loading exceeds the critical energy barrier elements are allowed to switch. Firstly, hysteresis and butterfly curves under purely electrical loading are discussed. Secondly, additional mechanical loads in axial and lateral directions are applied to the specimen. The simulated results show that an increasing compressive stress results in enlarged domain switching ranges and that the hysteresis and butterfly curves flatten at higher mechanical loading levels.

This thesis aims at an overall improvement of the diffusion coefficient predictions. For this reason the theoretical determination of diffusion, viscosity, and thermodynamics in liquid systems is discussed. Furthermore, the experimental determination of diffusion coefficients is also part of this work. All investigations presented are carried out for organic binary liquid mixtures. Diffusion coefficient data of 9 highly nonideal binary mixtures are reported over the whole concentration range at various temperatures, (25, 30, and 35) °C. All mixtures investigated in a Taylor dispersion apparatus consist of an alcohol (ethanol, 1-propanol, or 1-butanol) dissolved in hexane, cyclohexane, carbon tetrachloride, or toluene. The uncertainty of the reported data is estimated to be within 310-11 m2s-1. To compute the thermodynamic correction factor an excess Gibbs energy model is required. Therefore, the applicability of COSMOSPACE to binary VLE predictions is thoroughly investigated. For this purpose a new method is developed to determine the required molecular parameters such as segment types, areas, volumes, and interaction parameters. So-called sigma profiles form the basis of this approach which describe the screening charge densities appearing on a molecule’s surface. To improve the prediction results a constrained two-parameter fitting strategy is also developed. These approaches are crucial to guarantee the physical significance of the segment parameters. Finally, the prediction quality of this approach is compared to the findings of the Wilson model, UNIQUAC, and the a priori predictive method COSMO-RS for a broad range of thermodynamic situations. The results show that COSMOSPACE yields results of similar quality compared to the Wilson model, while both perform much better than UNIQUAC and COSMO-RS. Since viscosity influences also the diffusion process, a new mixture viscosity model has been developed on the basis of Eyring’s absolute reaction rate theory. The nonidealities of the mixture are accounted for with the thermodynamically consistent COSMOSPACE approach. The required model and component parameters are derived from sigma-profiles, which form the basis of the a priori predictive method COSMO-RS. To improve the model performance two segment parameters are determined from a least-squares analysis to experimental viscosity data, whereas a constraint optimisation procedure is applied. In this way the parameters retain their physical meaning. Finally, the viscosity calculations of this approach are compared to the findings of the Eyring-UNIQUAC model for a broad range of chemical mixtures. These results show that the new Eyring-COSMOSPACE approach is superior to the frequently employed Eyring-UNIQUAC method. Finally, on the basis of Eyring’s absolute reaction rate theory a new model for the Maxwell-Stefan diffusivity has been developed. This model, an extension of the Vignes equation, describes the concentration dependence of the diffusion coefficient in terms of the diffusivities at infinite dilution and an additional excess Gibbs energy contribution. This energy part allows the explicit consideration of thermodynamic nonidealities within the modelling of this transport property. If the same set of interaction parameters, which has been derived from VLE data, is applied for this part and for the thermodynamic correction, a theoretically sound modelling of VLE and diffusion can be achieved. The influence of viscosity and thermodynamics on the model accuracy is thoroughly investigated. For this purpose diffusivities of 85 binary mixtures consisting of alkanes, cycloalkanes, halogenated alkanes, aromatics, ketones, and alcohols are computed. The average relative deviation between experimental data and computed values is approximately 8 % depending on the choice of the gE-model. These results indicate that this model is superior to some widely used methods. In summary, it can be said that the new approach facilitates the prediction of diffusion coefficients. The final equation is mathematically simple, universally applicable, and the prediction quality is as good as other models recently developed without having to worry about additional parameters, like pure component physical property data, self diffusion coefficients, or mixture viscosities. In contrast to many other models, the influence of the mixture viscosity can be omitted. Though a viscosity model is not required in the prediction of diffusion coefficients with the new equation, the models presented in this work allow a consistent modelling approach of diffusion, viscosity, and thermodynamics in liquid systems.

The aim of the thesis is the numerical investigation of saturated, stationary, incompressible Newtonian flow in porous media when inertia is not negligible. We focus our attention to the Navier-Stokes system with two pressures derived by two-scale homogenization. The thesis is subdivided into five Chapters. After the introductory remarks on porous media, filtration laws and upscaling methods, the first chapter is closed by stating the basic terminology and mathematical fundamentals. In Chapter 2, we start by formulating the Navier-Stokes equations on a periodic porous medium. By two-scale expansions of the velocity and pressure, we formally derive the Navier-Stokes system with two pressures. For the sake of completeness, known existence and uniqueness results are repeated and a convergence proof is given. Finally, we consider Stokes and Navier-Stokes systems with two pressures with respect to their relation to Darcy's law. Chapter 3 and Chapter 4 are devoted to the numerical solution of the nonlinear two pressure system. Therefore, we follow two approaches. The first approach which is developed in Chapter 3 is based on a splitting of the Navier-Stokes system with two pressures into micro and macro problems. The splitting is achieved by Taylor expanding the permeability function or by discretely computing the permeability function. The problems to be solved are a series of Stokes and Navier-Stokes problems on the periodicity cell. The Stokes problems are solved by an Uzawa conjugate gradient method. The Navier-Stokes equations are linearized by a least-squares conjugate gradient method, which leads to the solution of a sequence of Stokes problems. The macro problem consists of solving a nonlinear uniformly elliptic equation of second order. The least-squares linearization is applied to the macro problem leading to a sequence of Poisson problems. All equations will be discretized by finite elements. Numerical results are presented at the end of Chapter 3. The second approach presented in Chapter 4 relies on the variational formulation in a certain Hilbert space setting of the Navier-Stokes system with two pressures. The nonlinear problem is again linearized by the least-squares conjugate gradient method. We obtain a sequence of Stokes systems with two pressures. For the latter systems, we propose a fast solution method which relies on pre-computing Stokes systems on the periodicity cell for finite element basis functions acting as right hand sides. Finally, numerical results are discussed. In Chapter 5 we are concerned with modeling and simulation of the pressing section of a paper machine. We state a two-dimensional model of a press nip which takes into account elasticity and flow phenomena. Nonlinear filtration laws are incorporated into the flow model. We present a numerical solution algorithm and the chapter is closed by a numerical investigation of the model with special focus on inertia effects.

Sterisch anspruchsvolle Cyclopentadienyl-Liganden wurden zur Stabilisierung neuer Mono(cyclopentadienyl) Verbindungen der schweren Erdalkalimetalle eingesetzt und deren Funktionalisierbarkeit dieser Spezies wurde exemplarisch durch die Synthese neutraler Tripeldecker-Sandwichkomplexe demonstriert. Die dabei ausgebildeten Molekülstrukturen lassen sich mittels DFT-Rechnungen zuverlässig vorhersagen. In diesem Zusammenhang wurde ebenfalls der Cyclononatetraenyl-Ligand, dessen Komplexeigenschaften bisher nur unzureichend untersucht wurden, eingesetzt. Im Rahmen dieser Arbeit gelang die Synthese des Bis(cyclononatetraenyl)bariums, Ba(C9H9)2, und dessen spektroskopische Charakterisierung. DFT-Rechnungen sagen für diesen Komplex eine Metallocenstruktur mit nahezu parallelen Ringen und einem Ba-Ring Abstand von 2.37 Å voraus. Durch den Einsatz des Tetraisopropylcyclopentadienyl (4Cp) und Tri(tert.-butyl)cyclopentadienyl (Cp’)-Liganden gelang die Synthese von Bis- und Monocyclopentadienyl-Verbindungen der frühen und späten Lanthanoide. Besonders interessant in diesem Zusammenhang ist die erfolgreiche Darstellung des Azido-Clusters, [Na(dme)3]2[4Cp6Yb6(N3)14] (4Cp= (Me2CH)4C5H), der die unterschiedlichen Koordinationsmöglichkeiten des Azido-Liganden in einem einzigen Komplex vereint. Vergleichbare Komplexe waren in der Organolanthanoidchemie bisher unbekannt. Durch Substitution am Cyclopentadienyl-System lassen sich dessen elektronische und sterische Eigenschaften signifikant verändern. Die Auswirkungen dieser Effekte können sehr eindrucksvoll an Manganocen-Komplexen demonstriert werden, in denen sich der low- und high-spin Zustand energetisch nur sehr wenig unterscheiden. Der elektronische Grundzustand einer Reihe unterschiedlich substituierter Manganocen-Komplexe wurde mittels Festkörpermagnetismus, ESR, Röntgenstrukturanalyse, EXAFS und variabler Temperatur UV-Vis Spektroskopie bestimmt, und mit dem Substitutionsmuster am Cyclopentadienyl-System korreliert. Spin-Gleichgewichte ließen sich für [(Me3C)C5H4]2Mn, [(Me3C)2C5H3]2Mn und [(Me3C)(Me3Si)C5H3]2Mn nachweisen. Theoretische Rechnungen postulieren, dass Cerocen, Ce(C8H8)2, ein Beispiel für Moleküle mit gemischt-konfiguriertem Grundzustand sei, der durch 80 % [(Ce)f1e2u(cot)e2u3] und 20 % [(Ce)f0e2u(cot)e2u4] beschreiben werden könne. Obwohl dieses Molekül bereits seit 1976 bekannt ist, ist dessen elektronische Struktur bis heute sehr umstritten. Im Rahmen dieser Arbeit wurden neue Synthesekonzepte für diese Verbindung entwickelt und die elektronische Struktur mittels magnetischer Messungen im Festkörper, EXAFS und XANES Studien untersucht. Die dabei erhaltenen Daten sind in sehr guter Übereinstimmung mit den theoretischen Rechnungen und belegen die Bedeutung eines gemischt-konfigurierten Grundzustandes bei der Bindung in Organometallkomplexen der f-Block Metalle. Während in Cerocen nur ein temperaturunabhängiger Paramagnetismus (TIP) beobachtet werden kann, findet man eine starke Temperaturabhängigkeit der magnetischen Suszeptibilität in Ytterbium Systemen des Typs Cp’2Yb(bipy’) [Cp´ und bipy´ sind substituierte Cyclopentadienyl- oder 4,4’-substituierter 2,2’-Bipyridyl-Liganden]. Temperaturabhängige XANES-Experimenten belegen, dass auch in diesen Systemen ein gemischt-konfigurierter Grundzustand vorliegt, der durch [(Yb)f14(bipy)b1()0] und [(Yb)f13(bipy)b1()1] beschreiben werden kann. Der relative Anteil beider Wellenfunktionen zum Grundzustand wird durch Substitution am 2,2’-Bipyridyl- oder Cyclopentadienyl-System signifikant beeinflusst. Modelle, mit denen sich dieses Verhalten qualitativ beschreiben lässt, wurden im Rahmen dieser Arbeit entwickelt. Ein kinetisch stabilisiertes, adduktfreies Titanocen wurde unter Verwendung des Di(tert.-butyl)cyclopentadienyl Liganden hergestellt und dessen Reaktivität gegenüber kleinen Molekülen, z.B. CO, N2 und H2 untersucht. Im Rahmen der Reaktivitätsstudien wurden ebenfalls 2,2’-Bipyridyl Addukte an das Cp’2Ti Fragment synthetisiert und deren magnetische Eigenschaften erforscht. Durch Variationen am 2,2’-Bipyridyl System lässt sich das Singlet-Triplet Splitting in diesem System gezielt steuern.

In the thesis the task of channel estimation in beyond 3G service area based mobile radio air interfaces is considered. A system concept named Joint Transmission and Detection Integrated Network (JOINT) forms the target platform for the investigations. A single service area of JOINT is considered, in which a number of mobile terminals is supported by a number of radio access points, which are connected to a central unit responsible for the signal processing. The modulation scheme of JOINT is OFDM. Pilot-aided channel estimation is considered, which has to be performed only in the uplink of JOINT, because the duplexing scheme TDD is applied. In this way, the complexity of the mobile terminals is reduced, because they do not need a channel estimator. Based on the signals received by the access points, the central unit estimates the channel transfer functions jointly for all mobile terminals. This is done by resorting to the a priori knowledge of the radiated pilot signals and by applying the technique of joint channel estimation, which is developed in the thesis. The quality of the gained estimates is judged by the degradation of their signal-to-noise ratio as compared to the signal-to-noise ratio of the respective estimates gained in the case of a single mobile terminal radiating its pilots. In the case of single-element receive antennas at the access points, said degradation depends solely on the structure of the applied pilots. In the thesis it is shown how by a proper design of the pilots the SNR degradation can be minimized. Besides using appropriate pilots, the performance of joint channel estimation can be further improved by the inclusion of additional a-priori information in the estimation process. An example of such additional information would be the knowledge of the directional properties of the radio channels. This knowledge can be gained if multi-element antennas are applied at the access points. Further, a-priori channel state information in the form of the power delay profiles of the radio channels can be included in the estimation process by the application of the minimum mean square error estimation principle for joint channel estimation. After having intensively studied the problem of joint channel estimation in JOINT, the thesis rounds itself by considering the impact of the unavoidable channel estimation errors on the performance of data estimation in JOINT. For the case of small channel estimation errors occurring due to the presence of noise at the access points, the performance of joint detection in the uplink and of joint transmission in the downlink of JOINT are investigated based on simulations. For the uplink, which utilizes joint detection, it is shown to which degree the bit error probability increases due to channel estimation errors. For the downlink, which utilizes joint transmission, channel estimation errors lead to an increase of the required transmit power, which can be quantified by the simulation results.

In many industrial applications fast and accurate solutions of linear elliptic partial differential equations are needed as one of the building blocks of more complex problems. The domains are often highly complex and meshing turns out to be expensive and difficult to obtain with a sufficient quality. In such cases methods with a regular, not boundary adapted grid offer an attractive alternative. The Explicit Jump Immersed Interface Method is one of these algorithms. The main interest of this work lies in solving the linear elasticity equations. For this purpose the existing EJIIM algorithm has been extended to three dimensions. The Poisson equation is always considered in parallel as the most typical representative of elliptic PDEs. During the work it became clear that EJIIM can have very high computational memory requirements. To overcome this problem an improvement, Reduced EJIIM is proposed. The main theoretical result in this work is the proof of the smoothing property of inverses of elliptic finite difference operators in two and three space dimensions. It is an often observed phenomena that the local truncation error is allowed to be of lower order along some lower dimensional manifold without influencing the global convergence order of the solution.

An autoregressive-ARCH model with possible exogeneous variables is treated. We estimate the conditional volatility of the model by applying feedforward networks to the residuals and prove consistency and asymptotic normality for the estimates under the rate of feedforward networks complexity. Recurrent neural networks estimates of GARCH and value-at-risk is studied. We prove consistency and asymptotic normality for the recurrent neural networks ARMA estimator under the rate of recurrent networks complexity. We also overcome the estimation problem in stochastic variance models in discrete time by feedforward networks and the introduction of a new distributions on the innovations. We use the method to calculate market risk such as expected shortfall and Value-at risk. We tested this distribution together with other new distributions on the GARCH family models against other common distributions on the financial market such as Normal Inverse Gaussian, normal and the Student's t- distributions. As an application of the models, some German stocks are studied and the different approaches are compared together with the most common method of GARCH(1,1) fit.

It is considered an analytical model of defaultable bond portfolio in terms of its face value process. The face value process dynamically evolves with time and incorporates changes caused by recovery payment on default followed by purchasing of new bonds. The further studies involve properties, distribution and control of the face value process.

Channel estimation is of great importance in many wireless communication systems, since it influences the overall performance of a system significantly. Especially in multi-user and/or multi-antenna systems, i.e. generally in multi-branch systems, the requirements on channel estimation are very high, since the training signals or so called pilots that are used for channel estimation suffer from multiple access interference. Recently, in the context with such systems more and more attention is paid to concepts for joint channel estimation (JCE) which have the capability to eliminate the multiple access interference and also the interference between the channel coefficients. The performance of JCE can be evaluated in noise limited systems by the SNR degradation and in interference limited systems by the variation coefficient. Theoretical analysis carried out in this thesis verifies that both performance criteria are closely related to the patterns of the pilots used for JCE, no matter the signals are represented in the time domain or in the frequency domain. Optimum pilots like disjoint pilots, Walsh code based pilots or CAZAC code based pilots, whose constructions are described in this thesis, do not show any SNR degradation when being applied to multi-branch systems. It is shown that optimum pilots constructed in the time domain become optimum pilots in the frequency domain after a discrete Fourier transformation. Correspondingly, optimum pilots in the frequency domain become optimum pilots in the time domain after an inverse discrete Fourier transformation. However, even for optimum pilots different variation coefficients are obtained in interference limited systems. Furthermore, especially for OFDM-based transmission schemes the peak-to-average power ratio (PAPR) of the transmit signal is an important decision criteria for choosing the most suitable pilots. CAZAC code based pilots are the only pilots among the regarded pilot constructions that result in a PAPR of 0 dB for the transmit signal that origins in the transmitted pilots. When summarizing the analysis regarding the SNR degradation, the variation coefficient and the PAPR with respect to one single service area and considering the impact due to interference from other adjacent service areas that occur due to a certain choice of the pilots, one can conclude that CAZAC codes are the most suitable pilots for the application in JCE of multi-carrier multi-branch systems, especially in the case if CAZAC codes that origin in different mother codes are assigned to different adjacent service areas. The theoretical results of the thesis are verified by simulation results. The choice of the parameters for the frequency domain or time domain JCE is oriented towards the evaluated implementation complexity. According to the chosen parameterization of the regarded OFDM-based and FMT-based systems it is shown that a frequency domain JCE is the best choice for OFDM and a time domain JCE is the best choice for FMT applying CAZAC codes as pilots. The results of this thesis can be used as a basis for further theoretical research and also for future JCE implementation in wireless systems.

In the first part of this work, called Simple node singularity, are computed matrix factorizations of all isomorphism classes, up to shiftings, of rank one and two, graded, indecomposable maximal Cohen--Macaulay (shortly MCM) modules over the affine cone of the simple node singularity. The subsection 2.2 contains a description of all rank two graded MCM R-modules with stable sheafification on the projective cone of R, by their matrix factorizations. It is given also a general description of such modules, of any rank, over a projective curve of arithmetic genus 1, using their matrix factorizations. The non-locally free rank two MCM modules are computed using an alghorithm presented in the Introduction of this work, that gives a matrix factorization of any extension of two MCM modules over a hypersurface. In the second part, called Fermat surface, are classified all graded, rank two, MCM modules over the affine cone of the Fermat surface. For the classification of the orientable rank two graded MCM R-modules, is used a description of the orientable modules (over normal rings) with the help of codimension two Gorenstein ideals, realized by Herzog and Kühl. It is proven (in section 4), that they have skew symmetric matrix factorizations (over any normal hypersurface ring). For the classification of the non-orientable rank two MCM R-modules, we use a similar idea as in the case of the orientable ones, only that the ideal is not any more Gorenstein.

In modern textile manufacturing industries, the function of human eyes to detect disturbances in the production processes which yield defective products is switched to cameras. The camera images are analyzed with various methods to detect these disturbances automatically. There are, however, still problems with in particular semi-regular textures which are typical for weaving patterns. We study three parts of that problem of automatic texture analysis: image smoothing, texture synthesis and defect detection. In image smoothing, we develop a two dimensional kernel smoothing method with locally and directionally adaptive bandwidths allowing correlation in the errors. Two approaches are used in synthesising texture. The first is based on constructing a generalized Ising energy function in the Markov Random Field setup, and for the second, we use two-dimensional periodic bootstrap methods for semi-regular texture synthesis. We treat defect detection as multihypothesis testing problem with the null hypothesis representing the absence of defects and the other hypotheses representing various types of defects. We develop a test based on a nonparametric regression setup, and we use the bootstrap for approximating the distribution of our test statistic.

This thesis investigates the constrained form of the spherical Minimax location problem and the spherical Weber location problem. Specifically, we consider the problem of locating a new facility on the surface of the unit sphere in the presence of convex spherical polygonal restricted regions and forbidden regions such that the maximum weighted distance from the new facility on the surface of the unit sphere to m existing facilities is minimized and the sum of the weighted distance from the new facility on the surface of the unit sphere to m existing facilities is minimized. It is assumed that a forbidden region is an area on the surface of the unit sphere where travel and facility location are not permitted and that distance is measured using the great circle arc distance. We represent a polynomial time algorithm for the spherical Minimax location problem for the special case where all the existing facilities are located on the surface of a hemisphere. Further, we have developed algorithms for spherical Weber location problem using barrier distance on a hemisphere as well as on the unit sphere.

The present thesis deals with a novel approach to increase the resource usage in digital communications. In digital communication systems, each information bearing data symbol is associated to a waveform which is transmitted over a physical medium. The time or frequency separations among the waveforms associated to the information data have always been chosen to avoid or limit the interference among them. By doing so, n the presence of a distortionless ideal channel, a single receive waveform is affected as little as possible by the presence of the other waveforms. The conditions necessary to meet the absence of any interference among the waveforms are well known and consist of a relationship between the minimum time separation among the waveforms and their bandwidth occupation or, equivalently, the minimum frequency separation and their time occupation. These conditions are referred to as Nyquist assumptions. The key idea of this work is to relax the Nyquist assumptions and to transmit with a time and/or frequency separation between the waveforms smaller than the minimum required to avoid interference. The reduction of the time and/or frequency separation generates not only an increment of the resource usage, but also a degradation in the quality of the received data. Therefore, to maintain a certain quality in the received signal, we have to increase the amount of transmitted power. We investigate the trade-off between the increment of the resource usage and the correspondent performance degradation in three different cases. The first case is the single carrier case in which all waveforms have the same spectrum, but have different temporal locations. The second one is the multi carrier case in which each waveform has its distinct spectrum and occupies all the available time. Finally, the hybrid case when each waveform has its unique time and frequency location. These different cases are framed within the general system modelling developed in the thesis so that they can be easily compared. We evaluate the potential of the key idea of the thesis by choosing a set of four possible waveforms with different characteristics. By doing so, we study the influence of the waveform characteristics in the three system configurations. We propose an interpretation of the results by modifying the well-known Shannon capacity formula and by explicitly expressing its dependency on the increment of resource usage and on the performance degradation. The results are very promising. We show that both in the case of a single carrier system with a time limited waveform and in the case of a multi-carrier system with a frequency limited waveform, the reduction of the time or frequency separation, respectively, has a positive effect on the channel capacity. The latter, depending on the actual SNR, can double or increase even more significantly.

Competing Neural Networks as Models for Non Stationary Financial Time Series -Changepoint Analysis-
(2005)

The problem of structural changes (variations) play a central role in many scientific fields. One of the most current debates is about climatic changes. Further, politicians, environmentalists, scientists, etc. are involved in this debate and almost everyone is concerned with the consequences of climatic changes. However, in this thesis we will not move into the latter direction, i.e. the study of climatic changes. Instead, we consider models for analyzing changes in the dynamics of observed time series assuming these changes are driven by a non-observable stochastic process. To this end, we consider a first order stationary Markov Chain as hidden process and define the Generalized Mixture of AR-ARCH model(GMAR-ARCH) which is an extension of the classical ARCH model to suit to model with dynamical changes. For this model we provide sufficient conditions that ensure its geometric ergodic property. Further, we define a conditional likelihood given the hidden process and a pseudo conditional likelihood in turn. For the pseudo conditional likelihood we assume that at each time instant the autoregressive and volatility functions can be suitably approximated by given Feedfoward Networks. Under this setting the consistency of the parameter estimates is derived and versions of the well-known Expectation Maximization algorithm and Viterbi Algorithm are designed to solve the problem numerically. Moreover, considering the volatility functions to be constants, we establish the consistency of the autoregressive functions estimates given some parametric classes of functions in general and some classes of single layer Feedfoward Networks in particular. Beside this hidden Markov Driven model, we define as alternative a Weighted Least Squares for estimating the time of change and the autoregressive functions. For the latter formulation, we consider a mixture of independent nonlinear autoregressive processes and assume once more that the autoregressive functions can be approximated by given single layer Feedfoward Networks. We derive the consistency and asymptotic normality of the parameter estimates. Further, we prove the convergence of Backpropagation for this setting under some regularity assumptions. Last but not least, we consider a Mixture of Nonlinear autoregressive processes with only one abrupt unknown changepoint and design a statistical test that can validate such changes.