## Doctoral Thesis

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- Doctoral Thesis (13) (remove)

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- Fachbereich Mathematik (13) (remove)

The topic of this thesis is the coupling of an atomistic and a coarse scale region in molecular dynamics simulations with the focus on the reflection of waves at the interface between the two scales and the velocity of waves in the coarse scale region for a non-equilibrium process. First, two models from the literature for such a coupling, the concurrent coupling of length scales and the bridging scales method are investigated for a one dimensional system with harmonic interaction. It turns out that the concurrent coupling of length scales method leads to the reflection of fine scale waves at the interface, while the bridging scales method gives an approximated system that is not energy conserving. The velocity of waves in the coarse scale region is in both models not correct. To circumvent this problems, we present a coupling based on the displacement splitting of the bridging scales method together with choosing appropriate variables in orthogonal subspaces. This coupling allows the derivation of evolution equations of fine and coarse scale degrees of freedom together with a reflectionless boundary condition at the interface directly from the Lagrangian of the system. This leads to an energy conserving approximated system with a clear separation between modeling errors an errors due to the numerical solution. Possible approximations in the Lagrangian and the numerical computation of the memory integral and other numerical errors are discussed. We further present a method to choose the interpolation from coarse to atomistic scale in such a way, that the fine scale degrees of freedom in the coarse scale region can be neglected. The interpolation weights are computed by comparing the dispersion relations of the coarse scale equations and the fully atomistic system. With this new interpolation weights, the number of degrees of freedom can be drastically reduced without creating an error in the velocity of the waves in the coarse scale region. We give an alternative derivation of the new coupling with the Mori-Zwanzig projection operator formalism, and explain how the method can be extended to non-zero temperature simulations. For the comparison of the results of the approximated with the fully atomistic system, we use a local stress tensor and the energy in the atomistic region. Examples for the numerical solution of the approximated system for harmonic potentials are given in one and two dimensions.

Die Arbeit beschäftigt sich mit den Charakteren des Normalisators und des Zentralisators eines Sylowtorus. Dabei wird jede Gruppe G vom Lie-Typ als Fixpunktgruppe einer einfach-zusammenhängenden einfachen Gruppe unter einer Frobeniusabbildung aufgefaßt. Für jeden Sylowtorus S der algebraischen Gruppe wird gezeigt, dass die irreduziblen Charaktere des Zentralisators von S in G sich auf ihre Trägheitsgruppe im Normalisator von S fortsetzen. Diese Fragestellung entsteht aus dem Studium der Höhe 0 Charaktere bei endlichen reduktiven Gruppen vom Lie-Typ im Zusammenhang mit der McKay-Vermutung. Neuere Resultate von Isaacs, Malle und Navarro führen diese Vermutung auf eine Eigenschaft von einfachen Gruppen zurück, die sie dann für eine Primzahl gut nennen. Bei Gruppen vom Lie-Typ zeigt das obige Resultat zusammen mit einer aktuellen Arbeit von Malle einige dabei wichtige und notwendige Eigenschaften. Anhand der Steinberg-Präsentation werden vor allem bei den klassischen Gruppen genauere Aussagen über die Struktur des Zentralisators und des Normalisators eines Sylowtorus bewiesen. Wichtig dabei ist die von Tits eingeführte erweiterte Weylgruppe, die starke Verbindungen zu Zopfgruppen besitzt. Das Resultat wird in zahlreichen Einzelfallbetrachtungen gezeigt, bei denen in dieser Arbeit bewiesene Vererbungsregeln von Fortsetzbarkeitseigenschaften benutzt werden.

Traffic flow on road networks has been a continuous source of challenging mathematical problems. Mathematical modelling can provide an understanding of dynamics of traffic flow and hence helpful in organizing the flow through the network. In this dissertation macroscopic models for the traffic flow in road networks are presented. The primary interest is the extension of the existing macroscopic road network models based on partial differential equations (PDE model). In order to overcome the difficulty of high computational costs of PDE model an ODE model has been introduced. In addition, steady state traffic flow model named as RSA model on road networks has been dicsussed. To obtain the optimal flow through the network cost functionals and corresponding optimal control problems are defined. The solution of these optimization problems provides an information of shortest path through the network subject to road conditions. The resulting constrained optimization problem is solved approximately by solving unconstrained problem invovling exact penalty functions and the penalty parameter. A good estimate of the threshold of the penalty parameter is defined. A well defined algorithm for solving a nonlinear, nonconvex equality and bound constrained optimization problem is introduced. The numerical results on the convergence history of the algorithm support the theoretical results. In addition to this, bottleneck situations in the traffic flow have been treated using a domain decomposition method (DDM). In particular this method could be used to solve the scalar conservation laws with the discontinuous flux functions corresponding to other physical problems too. This method is effective even when the flux function presents more than one discontinuity within the same spatial domain. It is found in the numerical results that the DDM is superior to other schemes and demonstrates good shock resolution.

This thesis discusses methods for the classification of finite projective planes via exhaustive search. In the main part the author classifies all projective planes of order 16 admitting a large quasiregular group of collineations. This is done by a complete search using the computer algebra system GAP. Computational methods for the construction of relative difference sets are discussed. These methods are implemented in a GAP-package, which is available separately. As another result --found in cooperation with U. Dempwolff-- the projective planes defined by planar monomials are classified. Furthermore the full automorphism group of the non-translation planes defined by planar monomials are classified.

The new international capital standard for credit institutions (“Basel II”) allows banks to use internal rating systems in order to determine the risk weights that are relevant for the calculation of capital charge. Therefore, it is necessary to develop a system that enfolds the main practices and methods existing in the context of credit rating. The aim of this thesis is to give a suggestion of setting up a credit rating system, where the main techniques used in practice are analyzed, presenting some alternatives and considering the problems that can arise from a statistical point of view. Finally, we will set up some guidelines on how to accomplish the challenge of credit scoring. The judgement of the quality of a credit with respect to the probability of default is called credit rating. A method based on a multi-dimensional criterion seems to be natural, due to the numerous effects that can influence this rating. However, owing to governmental rules, the tendency is that typically one-dimensional criteria will be required in the future as a measure for the credit worthiness or for the quality of a credit. The problem as described above can be resolved via transformation of a multi-dimensional data set into a one-dimensional one while keeping some monotonicity properties and also keeping the loss of information (due to the loss of dimensionality) at a minimum level.

This work deals with the mathematical modeling and numerical simulation of the dynamics of a curved inertial viscous Newtonian fiber, which is practically applicable to the description of centrifugal spinning processes of glass wool. Neglecting surface tension and temperature dependence, the fiber flow is modeled as a three-dimensional free boundary value problem via instationary incompressible Navier-Stokes equations. From regular asymptotic expansions in powers of the slenderness parameter leading-order balance laws for mass (cross-section) and momentum are derived that combine the unrestricted motion of the fiber center-line with the inner viscous transport. The physically reasonable form of the one-dimensional fiber model results thereby from the introduction of the intrinsic velocity that characterizes the convective terms. For the numerical simulation of the derived model a finite volume code is developed. The results of the numerical scheme for high Reynolds numbers are validated by comparing them with the analytical solution of the inviscid problem. Moreover, the influence of parameters, like viscosity and rotation on the fiber dynamics are investigated. Finally, an application based on industrial data is performed.

This thesis deals with modeling aspects of generalized Newtonian and of non-Newtonian fluids, as well as with development and validation of algorithms used in simulation of such fluids. The main contribution in the modeling part are the introduction and analysis of a new model for the generalized Newtonian fluids, where constitutive equation is of an algebraic form. Distinction between shear and extensional viscosities leads to anisotropic viscosity model. It can be considered as a natural extension of the well known (isotropic viscosity) Carreau model, which deals only with shear viscosity properties of the fluid. The proposed model takes additionally into account extensional viscosity properties. Numerical results show that the anisotropic viscosity model gives much better agreement with experimental observations than the isotropic one. Another contribution of the thesis consists of the development and analysis of robust and reliable algorithms for simulation of generalized Newtonian fluids. For such fluids the momentum equations are strongly coupled through mixed derivatives appearing in the viscous term (unlike the case of Newtonian fluids). It is shown in this thesis, that a careful treatment of those derivatives is essential in deriving robust algorithms. A modification of a standard SIMPLE-like algorithm is given, where all the viscous terms from the momentum equations are discretized in an implicit manner. Moreover, it is shown that a block diagonal preconditioner to the viscous operator is good enough to be used in simulations. Furthermore, different solution techniques, namely projection type methods (consists of solving momentum equations and pressure correction equation) and fully coupled methods (momentum and continuity equations are solved together), are compared. It is shown, that explicit discretization of the mixed derivatives lead to stability problems. Further, analytical estimates of eigenvalue distribution for three different preconditioners, applied to the transformed system arising after discretization and linearization of the momentum and continuity equations, are provided. We propose to apply a block Gauss-Seidel preconditioner to the transformed system. The analysis shows, that this preconditioner is able to cluster eigenvalues around unity independent of the transformation step. It is not the case for other preconditioners applied to the transformed system as discussed in the thesis. The block Gauss-Seidel preconditioner has also shown the best behavior (among all preconditioners discussed in the thesis) in numerical experiments. Further contribution consists of comparison and validation of numerical algorithms applied in simulations of non-Newtonian fluids modeled by time integral constitutive equations. Numerical results from simulations of dilute polymer solutions, described by the integral Oldroyd B model, have shown very good quantitative agreement with the results obtained by differential Oldroyd B counterpart in 4:1 planar contraction domain at low Weissenberg numbers. In this case, the Weissenberg number is changed by changing the relaxation time. However, contrary to the differential Oldroyd B model, the integral one allows to perform stable simulations also in the range of high Weissenberg numbers. Moreover, very good agreement with experimental observations has been achieved. Simulations of concentrated polymer solutions (polystyrene and polybutadiene solutions), modeled by the integral Doi Edwards model, supplemented by chain length fluctuations, have shown very good qualitative agreement with the results obtained by its differential approximation in 4:1:4 constriction domain. Again, much higher Weissenberg numbers can be achieved when the integral model is used. Moreover, very good quantitative results with experimental data of polystyrene solution for the first normal stress difference and shear viscosity defined here as the quotient of a shear stress and a shear rate. Finally, comparison of the two methods used for approximating the time integral constitutive equation, namely Deformation Field Method (DFM) and Backward Lagrangian Particle Method (BLPM), is performed. In BLPM the particle paths are recalculated at every time step of the simulations, what has never been tried before. The results have shown, that in the considered geometries both methods give similar results.

The fast development of the financial markets in the last decade has lead to the creation of a variety of innovative interest rate related products that require advanced numerical pricing methods. Examples in this respect are products with a complicated strong path-dependence such as a Target Redemption Note, a Ratchet Cap, a Ladder Swap and others. On the other side, the usage of the standard in the literature one-factor Hull and White (1990) type of short rate models allows only for a perfect correlation between all continuously compounded spot rates or Libor rates and thus are not suited for pricing innovative products depending on several Libor rates such as for example a "steepener" option. One possible solution to this problem deliver the two-factor short rate models and in this thesis we consider a two-factor Hull and White (1990) type of a short rate process derived from the Heath, Jarrow, Morton (1992) framework by limiting the volatility structure of the forward rate process to a deterministic one. In this thesis, we often choose to use a variety of modified (binomial, trinomial and quadrinomial) tree constructions as a main numerical pricing tool due to their flexibility and fast convergence and (when there is no closed-form solution) compare their results with fine grid Monte Carlo simulations. For the purpose of pricing the already mentioned innovative short-rate related products, in this thesis we offer and examine two different lattice construction methods for the two-factor Hull-White type of a short rate process which are able to deal easily both with modeling of the mean-reversion of the underlying process and with the strong path-dependence of the priced options. Additionally, we prove that the so-called rotated lattice construction method overcomes the typical for the existing two-factor tree constructions problem with obtaining negative "risk-neutral probabilities". With a variety of numerical examples, we show that this leads to a stability in the results especially in cases of high volatility parameters and negative correlation between the base factors (which is typically the case in reality). Further, noticing that Chan et al (1992) and Ritchken and Sankarasubramanian (1995) showed that option prices are sensitive to the level of the short rate volatility, we examine the pricing of European and American options where the short rate process has a volatility structure of a Cheyette (1994) type. In this relation, we examine the application of the two offered lattice construction methods and compare their results with the Monte Carlo simulation ones for a variety of examples. Additionally, for the pricing of American options with the Monte Carlo method we expand and implement the simulation algorithm of Longstaff and Schwartz (2000). With a variety of numerical examples we compare again the stability and the convergence of the different lattice construction methods. Dealing with the problems of pricing strongly path-dependent options, we come across the cumulative Parisian barrier option pricing problem. We notice that in their classical form, the cumulative Parisian barrier options have been priced both analytically (in a quasi closed form) and with a tree approximation (based on the Forward Shooting Grid algorithm, see e.g. Hull and White (1993), Kwok and Lau (2001) and others). However, we offer an additional tree construction method which can be seen as a direct binomial tree integration that uses the analytically calculated conditional survival probabilities. The advantage of the offered method is on one side that the conditional survival probabilities are easier to calculate than the closed-form solution itself and on the other side that this tree construction is very flexible in the sense that it allows easy incorporation of additional features such as e.g a forward starting one. The obtained results are better than the Forward Shooting Grid tree ones and are very close to the analytical quasi closed form solution. Finally, we pay our attention to pricing another type of innovative interest rate alike products - namely the Longevity bond - whose coupon payments depend on the survival function of a given cohort. Due to the lack of a market for mortality, for the pricing of the Longevity bonds we develop (following Korn, Natcheva and Zipperer (2006)) a framework that contains principles from both Insurance and Financial mathematic. Further on, we calibrate the existing models for the stochastic mortality dynamics to historical German data and additionally offer new stochastic extensions of the classical (deterministic) models of mortality such as the Gompertz and the Makeham one. Finally, we compare and analyze the results of the application of all considered models to the pricing of a Longevity bond on the longevity of the German males.

This thesis introduces so-called cone scalarising functions. They are by construction compatible with a partial order for the outcome space given by a cone. The quality of the parametrisations of the efficient set given by the cone scalarising functions are then investigated. Here, the focus lies on the (weak) efficiency of the generated solutions, the reachability of effiecient points and continuity of the solution set. Based on cone scalarising functions Pareto Navigation a novel, interactive, multiobjective optimisation method is proposed. It changes the ordering cone to realise bounds on partial tradeoffs. Besides, its use of an equality constraint for the changing component of the reference point is a new feature. The efficiency of its solutions, the reachability of efficient solutions and continuity is then analysed. Potential problems are demonstrated using a critical example. Furthermore, the use of Pareto Navigation in a two-phase approach and for nonconvex problems is discussed. Finally, its application for intensity-modulated radiotherapy planning is described. Thereby, its realisation in a graphical user interface is shown.

Tropical geometry is a rather new field of algebraic geometry. The main idea is to replace algebraic varieties by certain piece-wise linear objects in R^n, which can be studied with the aid of combinatorics. There is hope that many algebraically difficult operations become easier in the tropical setting, as the structure of the objects seems to be simpler. In particular, tropical geometry shows promise for application in enumerative geometry. Enumerative geometry deals with the counting of geometric objects that are determined by certain incidence conditions. Until around 1990, not many enumerative questions had been answered and there was not much prospect of solving more. But then Kontsevich introduced the moduli space of stable maps which turned out to be a very useful concept for the study of enumerative geometry. A well-known problem of enumerative geometry is to determine the numbers N_cplx(d,g) of complex genus g plane curves of degree d passing through 3d+g-1 points in general position. Mikhalkin has defined the analogous number N_trop(d,g) for tropical curves and shown that these two numbers coincide (Mikhalkin's Correspondence Theorem). Tropical geometry supplies many new ideas and concepts that could be helpful to answer enumerative problems. However, as a rather new field, tropical geometry has to be studied more thoroughly. This thesis is concerned with the ``translation'' of well-known facts of enumerative geometry to tropical geometry. More precisely, the main results of this thesis are: - a tropical proof of the invariance of N_trop(d,g) of the position of the 3d+g-1 points, - a tropical proof for Kontsevich's recursive formula to compute N_trop(d,0) and - a tropical proof of Caporaso's and Harris' algorithm to compute N_trop(d,g). All results were derived in joint work with my advisor Andreas Gathmann. (Note that tropical research is not restricted to the translation of classically well-known facts, there are actually new results shown by means of tropical geometry that have not been known before. For example, Mikhalkin gave a tropical algorithm to compute the Welschinger invariant for real curves. This shows that tropical geometry can indeed be a tool for a better understanding of classical geometry.)