Software tools and efficient algorithms for the feature detection, feature tracking, event localization, and visualization of large sets of atmospheric data

Data sets describing the state of the earth's atmosphere are of great importance in the atmospheric sciences. Over the last decades, the quality and sheer amount of the available data increased significantly, resulting in a rising demand for new tools capable of handling and analysing these large, multidimensional sets of atmospheric data. The interdisciplinary work presented in this thesis covers the development and the application of practical software tools and efficient algorithms from the field of computer science, aiming at the goal of enabling atmospheric scientists to analyse and to gain new insights from these large data sets. For this purpose, our tools combine novel techniques with well-established methods from different areas such as scientific visualization and data segmentation. In this thesis, three practical tools are presented. Two of these tools are software systems (Insight and IWAL) for different types of processing and interactive visualization of data, the third tool is an efficient algorithm for data segmentation implemented as part of Insight.Insight is a toolkit for the interactive, three-dimensional visualization and processing of large sets of atmospheric data, originally developed as a testing environment for the novel segmentation algorithm. It provides a dynamic system for combining at runtime data from different sources, a variety of different data processing algorithms, and several visualization techniques. Its modular architecture and flexible scripting support led to additional applications of the software, from which two examples are presented: the usage of Insight as a WMS (web map service) server, and the automatic production of a sequence of images for the visualization of cyclone simulations. The core application of Insight is the provision of the novel segmentation algorithm for the efficient detection and tracking of 3D features in large sets of atmospheric data, as well as for the precise localization of the occurring genesis, lysis, merging and splitting events. Data segmentation usually leads to a significant reduction of the size of the considered data. This enables a practical visualization of the data, statistical analyses of the features and their events, and the manual or automatic detection of interesting situations for subsequent detailed investigation. The concepts of the novel algorithm, its technical realization, and several extensions for avoiding under- and over-segmentation are discussed. As example applications, this thesis covers the setup and the results of the segmentation of upper-tropospheric jet streams and cyclones as full 3D objects. Finally, IWAL is presented, which is a web application for providing an easy interactive access to meteorological data visualizations, primarily aimed at students. As a web application, the needs to retrieve all input data sets and to install and handle complex visualization tools on a local machine are avoided. The main challenge in the provision of customizable visualizations to large numbers of simultaneous users was to find an acceptable trade-off between the available visualization options and the performance of the application. Besides the implementational details, benchmarks and the results of a user survey are presented.

Early steps in ventral nerve cord development in chelicerates and myriapods and formation of brain compartments in spiders

The central point of this work is the investigation of neurogenesis in chelicerates and myriapods. By comparing decisive mechanisms in neurogenesis in the four arthropod groups (Chelicerata, Crustacea, Insecta, Myriapoda) I was able to show which of these mechanisms are conserved and which developmental modules have diverged. Thereby two processes of embryonic development of the central nervous system were brought into focus. On the one hand I studied early neurogenesis in the ventral nerve cord of the spiders Cupiennius salei and Achaearanea tepidariorum and the millipede Glomeris marginata and on the other hand the development of the brain in Cupiennius salei.rnWhile the nervous system of insects and crustaceans is formed by the progeny of single neural stem cells (neuroblasts), in chelicerates and myriapods whole groups of cells adopt the neural cell fate and give rise to the ventral nerve cord after their invagination. The detailed comparison of the positions and the number of the neural precursor groups within the neuromeres in chelicerates and myriapods showed that the pattern is almost identical which suggests that the neural precursors groups in these arthropod groups are homologous. This pattern is also very similar to the neuroblast pattern in insects. This raises the question if the mechanisms that confer regional identity to the neural precursors is conserved in arthropods although the mode of neural precursor formation is different. The analysis of the functions and expression patterns of genes which are known to be involved in this mechanism in Drosophila melanogaster showed that neural patterning is highly conserved in arthropods. But I also discovered differences in early neurogenesis which reflect modifications and adaptations in the development of the nervous systems in the different arthropod groups.rnThe embryonic development of the brain in chelicerates which was investigated for the first time in this work shows similarities but also some modifications to insects. In vertebrates and arthropods the adult brain is composed of distinct centres with different functions. Investigating how these centres, which are organised in smaller compartments, develop during embryogenesis was part of this work. By tracing the morphogenetic movements and analysing marker gene expressions I could show the formation of the visual brain centres from the single-layered precheliceral neuroectoderm. The optic ganglia, the mushroom bodies and the arcuate body (central body) are formed by large invaginations in the peripheral precheliceral neuroectoderm. This epithelium itself contains neural precursor groups which are assigned to the respective centres and thereby build the three-dimensional optical centres. The single neural precursor groups are distinguishable during this process leading to the assumption that they carry positional information which might subdivide the individual brain centres into smaller functional compartments.rn

Development of a system measuring adhesion forces in powder collectives

Fine powders commonly have poor flowability and dispersibility due to interparticle adhesion that leads to formation of agglomerates. Knowing about adhesion in particle collectives is indispensable to gain a deeper fundamental understanding of particle behavior in powders. Especially in pharmaceutical industry a control of adhesion forces in powders is mandatory to improve the performance of inhalation products. Typically the size of inhalable particles is in the range of 1 - 5 µm. In this thesis, a new method was developed to measure adhesion forces of particles as an alternative to the established colloidal probe and centrifuge technique, which are both experimentally demanding, time consuming and of limited practical applicability. The new method is based on detachment of individual particles from a surface due to their inertia. The required acceleration in the order of 500 000 g is provided by a Hopkinson bar shock excitation system and measured via laser vibrometry. Particle detachment events are detected on-line by optical video microscopy. Subsequent automated data evaluation allows obtaining a statistical distribution of particle adhesion forces. To validate the new method, adhesion forces for ensembles of single polystyrene and silica microspheres on a polystyrene coated steel surface were measured under ambient conditions. It was possible to investigate more than 150 individual particles in one experiment and obtain adhesion values of particles in a diameter range of 3 - 13 µm. This enables a statistical evaluation while measuring effort and time are considerably lower compared to the established techniques. Measured adhesion forces of smaller particles agreed well with values from colloidal probe measurements and theoretical predictions. However, for the larger particles a stronger increase of adhesion with diameter was observed. This discrepancy might be induced by surface roughness and heterogeneity that influence small and large particles differently. By measuring adhesion forces of corrugated dextran particles with sizes down to 2 µm it was demonstrated that the Hopkinson bar method can be used to characterize more complex sample systems as well. Thus, the new device will be applicable to study a broad variety of different particle-surface combinations on a routine basis, including strongly cohesive powders like pharmaceutical drugs for inhalation.

Development of models and methods to simulate peptide-assisted nucleation and growth of calcium-minerals

In den vergangenen Jahren wurden einige bislang unbekannte Phänomene experimentell beobachtet, wie etwa die Existenz unterschiedlicher Prä-Nukleations-Strukturen. Diese haben zu einem neuen Verständnis von Prozessen, die auf molekularer Ebene während der Nukleation und dem Wachstum von Kristallen auftreten, beigetragen. Die Auswirkungen solcher Prä-Nukleations-Strukturen auf den Prozess der Biomineralisation sind noch nicht hinreichend verstanden. Die Mechanismen, mittels derer biomolekulare Modifikatoren, wie Peptide, mit Prä-Nukleations-Strukturen interagieren und somit den Nukleationsprozess von Mineralen beeinflussen könnten, sind vielfältig. Molekulare Simulationen sind zur Analyse der Formation von Prä-Nukleations-Strukturen in Anwesenheit von Modifikatoren gut geeignet. Die vorliegende Arbeit beschreibt einen Ansatz zur Analyse der Interaktion von Peptiden mit den in Lösung befindlichen Bestandteilen der entstehenden Kristalle mit Hilfe von Molekular-Dynamik Simulationen.rnUm informative Simulationen zu ermöglichen, wurde in einem ersten Schritt die Qualität bestehender Kraftfelder im Hinblick auf die Beschreibung von mit Calciumionen interagierenden Oligoglutamaten in wässrigen Lösungen untersucht. Es zeigte sich, dass große Unstimmigkeiten zwischen etablierten Kraftfeldern bestehen, und dass keines der untersuchten Kraftfelder eine realistische Beschreibung der Ionen-Paarung dieser komplexen Ionen widerspiegelte. Daher wurde eine Strategie zur Optimierung bestehender biomolekularer Kraftfelder in dieser Hinsicht entwickelt. Relativ geringe Veränderungen der auf die Ionen–Peptid van-der-Waals-Wechselwirkungen bezogenen Parameter reichten aus, um ein verlässliches Modell für das untersuchte System zu erzielen. rnDas umfassende Sampling des Phasenraumes der Systeme stellt aufgrund der zahlreichen Freiheitsgrade und der starken Interaktionen zwischen Calciumionen und Glutamat in Lösung eine besondere Herausforderung dar. Daher wurde die Methode der Biasing Potential Replica Exchange Molekular-Dynamik Simulationen im Hinblick auf das Sampling von Oligoglutamaten justiert und es erfolgte die Simulation von Peptiden verschiedener Kettenlängen in Anwesenheit von Calciumionen. Mit Hilfe der Sketch-Map Analyse konnten im Rahmen der Simulationen zahlreiche stabile Ionen-Peptid-Komplexe identifiziert werden, welche die Formation von Prä-Nukleations-Strukturen beeinflussen könnten. Abhängig von der Kettenlänge des Peptids weisen diese Komplexe charakteristische Abstände zwischen den Calciumionen auf. Diese ähneln einigen Abständen zwischen den Calciumionen in jenen Phasen von Calcium-Oxalat Kristallen, die in Anwesenheit von Oligoglutamaten gewachsen sind. Die Analogie der Abstände zwischen Calciumionen in gelösten Ionen-Peptid-Komplexen und in Calcium-Oxalat Kristallen könnte auf die Bedeutung von Ionen-Peptid-Komplexen im Prozess der Nukleation und des Wachstums von Biomineralen hindeuten und stellt einen möglichen Erklärungsansatz für die Fähigkeit von Oligoglutamaten zur Beeinflussung der Phase des sich formierenden Kristalls dar, die experimentell beobachtet wurde.

Use of computer algebra in the calculation of Feynman diagrams

The increasing precision of current and future experiments in high-energy physics requires a likewise increase in the accuracy of the calculation of theoretical predictions, in order to find evidence for possible deviations of the generally accepted Standard Model of elementary particles and interactions. Calculating the experimentally measurable cross sections of scattering and decay processes to a higher accuracy directly translates into including higher order radiative corrections in the calculation. The large number of particles and interactions in the full Standard Model results in an exponentially growing number of Feynman diagrams contributing to any given process in higher orders. Additionally, the appearance of multiple independent mass scales makes even the calculation of single diagrams non-trivial. For over two decades now, the only way to cope with these issues has been to rely on the assistance of computers. The aim of the xloops project is to provide the necessary tools to automate the calculation procedures as far as possible, including the generation of the contributing diagrams and the evaluation of the resulting Feynman integrals. The latter is based on the techniques developed in Mainz for solving one- and two-loop diagrams in a general and systematic way using parallel/orthogonal space methods. These techniques involve a considerable amount of symbolic computations. During the development of xloops it was found that conventional computer algebra systems were not a suitable implementation environment. For this reason, a new system called GiNaC has been created, which allows the development of large-scale symbolic applications in an object-oriented fashion within the C++ programming language. This system, which is now also in use for other projects besides xloops, is the main focus of this thesis. The implementation of GiNaC as a C++ library sets it apart from other algebraic systems. Our results prove that a highly efficient symbolic manipulator can be designed in an object-oriented way, and that having a very fine granularity of objects is also feasible. The xloops-related parts of this work consist of a new implementation, based on GiNaC, of functions for calculating one-loop Feynman integrals that already existed in the original xloops program, as well as the addition of supplementary modules belonging to the interface between the library of integral functions and the diagram generator.

Synthetical engineering of supramolecular properties of large polycyclic aromatic hydrocarbons

An important property for devices is the charge-carrier mobility values for discotic organic materials like hexa-peri-hexabenzocoronenes. A close relation exists between the degree of their columnar self-arrangement of the molecules and their mobilities. Within this first step an induction of a higher order via hydrogen-bonding was considered, which mainly pointed towards the improvement of the intracolumnar stacking of the materials. For the analytics a broad range of methods was used including differential scanning calorimetry (DSC), wide-angle X-ray diffractometry (WAXS), solid-state NMR spectroscopy and scanning tunneling microscopy (STM). Indeed, a specific influence of the hydrogen-bonds could be identified, although in several cases by the cost of a severe reduction of solubility and processability. This effect was dampened by the addition of a long alkyl chain next to the hydrogen-bond exerting functional group, which resulted in an improved columnar arrangement by retention of processability. In contrast to the before mentioned example of inducing a higher intracolumnar order by hydrogen-bonding, the focus was also be set upon larger aromatic systems. The charge-carrier mobility is also in close relation to the size of the aromatic core and larger π-areas are expected to lead to improved mobilities. For photovoltaic applications a high extinction coefficient over a broad range of the spectrum is favorable, which can also be achieved by enlarging the aromatic core component. In addition the stronger π-interactions between the aromatic core components should yield an improved columnar stability and order. However the strengthening of the π-interactions between the aromatic core components led to a reduction of the solubility and the processability due to the stronger aggregation of the molecules. This required the introduction of efficiently solubilizing features in terms of long alkyl chains in the corona of the aromatic entity, in combination of a distortion of the aromatic core moiety by bulky tert-butyl groups. By this approach not only the processing and cleaning of the materials with standard laboratory techniques became possible, but moreover the first structure-rich UV/vis and a resolved 1H-NMR spectra for an aromatic system two times larger than hexa-peri-hexabenzocoronene were recorded. The bulk properties in an extruded fiber as well as on the surface showed a columnar self-assembly including a phase in which a homeotropic alignment on a substrate was observed, which turns the material into an interesting candidate for future applications in electronic devices.

Development of an experiment for ultrahigh-precision g-factor

Die vorliegende Arbeit befasst sich mit der Entwicklung und dem Aufbau eines Experiments zur hochpräzisen Bestimmung des g-Faktors gebundener Elektronen in hochgeladenen Ionen. Der g-Faktor eines Teilchens ist eine dimensionslose Konstante, die die Stärke der Wechselwirkung mit einem magnetischen Feld beschreibt. Im Falle eines an ein hochgeladenes Ion gebundenen Elektrons, dient es als einer der genausten Tests der Quantenelektrodynamik gebundener Zustande (BS-QED). Die Messung wird in einem dreifach Penning-Fallen System durchgeführt und basiert auf dem kontinuierlichen Stern-Gerlach-Effekt. Der erste Teil dieser Arbeit gibt den aktuellen Wissensstand über magnetische Momente wieder. Der hier gewählte experimentelle Aufbau wird begründet. Anschließend werden die experimentellen Anforderungen und die verwendeten Messtechniken erläutert. Das Ladungsbrüten der Ionen - einer der wichtigsten Aufgaben dieser Arbeit - ist dargestellt. Seine Realisierung basiert auf einer Feld-Emissions-Spitzen-Anordnung, die die Messung des Wirkungsquerschnitts für Elektronenstoßionisation ermöglicht. Der letzte Teil der Arbeit widmet sich der Entwicklung und dem Aufbau des Penning-Fallen Systems, sowie der Implementierung des Nachweisprozesses. Gegenwärtig ist der Aufbau zur Erzeugung hochgeladener Ionen und der dazugehörigen Messung des g-Faktors abgeschlossen, einschließlich des Steuerprogramms für die erste Datennahme. Die Ionenerzeugung und das Ladungsbrüten werden die nächsten Schritte sein.

Development of empirical potentials for amorphous silica

Development of empirical potentials for amorphous silica Amorphous silica (SiO2) is of great importance in geoscience and mineralogy as well as a raw material in glass industry. Its structure is characterized as a disordered continuous network of SiO4 tetrahedra. Many efforts have been undertaken to understand the microscopic properties of silica by classical molecular dynamics (MD) simulations. In this method the interatomic interactions are modeled by an effective potential that does not take explicitely into account the electronic degrees of freedom. In this work, we propose a new methodology to parameterize such a potential for silica using ab initio simulations, namely Car-Parrinello (CP) method [Phys. Rev. Lett. 55, 2471 (1985)]. The new potential proposed is compared to the BKS potential [Phys. Rev. Lett. 64, 1955 (1990)] that is considered as the benchmark potential for silica. First, CP simulations have been performed on a liquid silica sample at 3600 K. The structural features so obtained have been compared to the ones predicted by the classical BKS potential. Regarding the bond lengths the BKS tends to underestimate the Si-O bond whereas the Si-Si bond is overestimated. The inter-tetrahedral angular distribution functions are also not well described by the BKS potential. The corresponding mean value of theSiOSi angle is found to be ≃ 147◦, while the CP yields to aSiOSi angle centered around 135◦. Our aim is to fit a classical Born-Mayer/Coulomb pair potential using ab initio calculations. To this end, we use the force-matching method proposed by Ercolessi and Adams [Europhys. Lett. 26, 583 (1994)]. The CP configurations and their corresponding interatomic forces have been considered for a least square fitting procedure. The classical MD simulations with the resulting potential have lead to a structure that is very different from the CP one. Therefore, a different fitting criterion based on the CP partial pair correlation functions was applied. Using this approach the resulting potential shows a better agreement with the CP data than the BKS ones: pair correlation functions, angular distribution functions, structure factors, density of states and pressure/density were improved. At low temperature, the diffusion coefficients appear to be three times higher than those predicted by the BKS model, however showing a similar temperature dependence. Calculations have also been carried out on crystalline samples in order to check the transferability of the potential. The equilibrium geometry as well as the elastic constants of α-quartz at 0 K are well described by our new potential although the crystalline phases have not been considered for the parameterization. We have developed a new potential for silica which represents an improvement over the pair potentials class proposed so far. Furthermore, the fitting methodology that has been developed in this work can be applied to other network forming systems such as germania as well as mixtures of SiO2 with other oxides (e.g. Al2O3, K2O, Na2O).

On the development of novel cocaine-analogues for in vivo imaging of the dopamine transporter status

The present thesis is concerned with the development of novel cocaine-derived dopamine transporter ligands for the non-invasive exploration of the striatal and extra-striatal dopamine transporter (DAT) in living systems. The presynaptic dopamine transporter acquires an important function within the mediation of dopaminergic signal transduction. Its availability can serve as a measure for the overall integrity of the dopaminergic system. The DAT is upregulated in early Parkinson’s disease (PD), resulting in an increased availability of DAT-binding sites in the striatal DAT domains. Thereby, DAT imaging has become an important routine diagnostic tool for the early diagnosis of PD in patients, as well as for the differentiation of PD from symptomatically similar medical conditions. Furthermore, the dopaminergic system is involved in a variety of psychiatric diseases. In this regard, DAT-selective imaging agents may provide detailed insights into the scientific understanding of the biochemical background of both, the progress as well as the origins of the symptoms. DAT-imaging may also contribute to the determination of the dopaminergic therapeutic response for a given medication and thereby contribute to more convenient conditions for the patient. From an imaging point of view, the former demands a high availability of the radioactive probe to facilitate broad application of the modality, whereas the latter profits from short-lived probes, suitable for multi-injection studies. Therefore, labelling with longer-lived 18F-fluoride and in particular the generator nuclide 68Ga is worthwhile for clinical routine imaging. In contrast, the introduction of a 11C-label is a prerequisite for detailed scientific studies of neuronal interactions. The development of suitable DAT-ligands for medical imaging has often been complicated by the mixed binding profile of many compounds that that interact with the DAT. Other drawbacks have included high non-specific binding, extensive metabolism and slow accumulation in the DAT-rich brain areas. However, some recent examples have partially overcome the mentioned complications. Based on the structural speciality of these leads, novel ligand structures were designed and successfully synthesised in the present work. A structure activity relationship (SAR) study was conducted wherein the new structural modifications were examined for their influence on DAT-affinity and selectivity. Two of the compounds showed improvements in in vitro affinity for the DAT as well as selectivity versus the serotonin transporter (SERT) and norepinephrine transporter (NET). The main effort was focussed on the high-affinity candidate PR04.MZ, which was subsequently labelled with 18F and 11C in high yield. An initial pharmacological characterisation of PR04.MZ in rodents revealed highly specific binding to the target brain structures. As a result of low non-specific binding, the DAT-rich striatal area was clearly visualised by autoradiography and µPET. Furthermore, the radioactivity uptake into the DAT-rich brain regions was rapid and indicated fast binding equilibrium. No radioactive metabolite was found in the rat brain. [18F]PR04.MZ and [11C]PR04.MZ were compared in the primate brain and the plasma metabolism was studied. It was found that the ligands specifically visualise the DAT in high and low density in the primate brain. The activity uptake was rapid and quantitative evaluation by Logan graphical analysis and simplified reference tissue model was possible after a scanning time of 30 min. These results further reflect the good characteristics of PR04.MZ as a selective ligand of the neuronal DAT. To pursue 68Ga-labelling of the DAT, initial synthetic studies were performed as part of the present thesis. Thereby, a concept for the convenient preparation of novel bifunctional chelators (BFCs) was developed. Furthermore, the suitability of novel 1,4,7-triazacyclononane based N3S3-type BFCs for biomolecule-chelator conjugates of sufficient lipophilicity for the penetration of the blood-brain-barrier was elucidated.

The development of stylolites, from small-scale heterogeneities to multi-scale roughness

Stylolites are rough paired surfaces, indicative of localized stress-induced dissolution under a non-hydrostatic state of stress, separated by a clay parting which is believed to be the residuum of the dissolved rock. These structures are the most frequent deformation pattern in monomineralic rocks and thus provide important information about low temperature deformation and mass transfer. The intriguing roughness of stylolites can be used to assess amount of volume loss and paleo-stress directions, and to infer the destabilizing processes during pressure solution. But there is little agreement on how stylolites form and why these localized pressure solution patterns develop their characteristic roughness.rnNatural bedding parallel and vertical stylolites were studied in this work to obtain a quantitative description of the stylolite roughness and understand the governing processes during their formation. Adapting scaling approaches based on fractal principles it is demonstrated that stylolites show two self affine scaling regimes with roughness exponents of 1.1 and 0.5 for small and large length scales separated by a crossover length at the millimeter scale. Analysis of stylolites from various depths proved that this crossover length is a function of the stress field during formation, as analytically predicted. For bedding parallel stylolites the crossover length is a function of the normal stress on the interface, but vertical stylolites show a clear in-plane anisotropy of the crossover length owing to the fact that the in-plane stresses (σ2 and σ3) are dissimilar. Therefore stylolite roughness contains a signature of the stress field during formation.rnTo address the origin of stylolite roughness a combined microstructural (SEM/EBSD) and numerical approach is employed. Microstructural investigations of natural stylolites in limestones reveal that heterogeneities initially present in the host rock (clay particles, quartz grains) are responsible for the formation of the distinctive stylolite roughness. A two-dimensional numerical model, i.e. a discrete linear elastic lattice spring model, is used to investigate the roughness evolving from an initially flat fluid filled interface induced by heterogeneities in the matrix. This model generates rough interfaces with the same scaling properties as natural stylolites. Furthermore two coinciding crossover phenomena in space and in time exist that separate length and timescales for which the roughening is either balanced by surface or elastic energies. The roughness and growth exponents are independent of the size, amount and the dissolution rate of the heterogeneities. This allows to conclude that the location of asperities is determined by a polimict multi-scale quenched noise, while the roughening process is governed by inherent processes i.e. the transition from a surface to an elastic energy dominated regime.rn

Development of a field method to assess root parasites of woody plants - ecological analyses of the grapevine-phylloxera interaction

The development and the growth of plants is strongly affected by the interactions between roots, rootrnassociated organisms and rhizosphere communities. Methods to assess such interactions are hardly torndevelop particularly in perennial and woody plants, due to their complex root system structure and theirrntemporal change in physiology patterns. In this respect, grape root systems are not investigated veryrnwell. The aim of the present work was the development of a method to assess and predict interactionsrnat the root system of rootstocks (Vitis berlandieri x Vitis riparia) in field. To achieve this aim, grapernphylloxera (Daktulosphaira vitifoliae Fitch, Hemiptera, Aphidoidea) was used as a graperoot parasitizingrnmodel.rnTo develop the methodical approach, a longt-term trial (2006-2009) was arranged on a commercial usedrnvineyard in Geisenheim/Rheingau. All 2 to 8 weeks the top most 20 cm of soil under the foliage wallrnwere investigated and root material was extracted (n=8-10). To include temporal, spatial and cultivarrnspecific root system dynamics, the extracted root material was analyzed digitally on the morphologicalrnproperties. The grape phylloxera population was quantified and characterized visually on base of theirrnlarvalstages (oviparous, non oviparous and winged preliminary stages). Infection patches (nodosities)rnwere characterized visually as well, partly supported by digital root color analyses. Due to the knownrneffects of fungal endophytes on the vitality of grape phylloxera infested grapevines, fungal endophytesrnwere isolated from nodosity and root tissue and characterized (morphotypes) afterwards. Further abioticrnand biotic soil conditions of the vineyards were assessed. The temporal, spatial and cultivar specificrnsensitivity of single parameters were analyzed by omnibus tests (ANOVAs) and adjacent post-hoc tests.rnThe relations between different parameters were analyzed by multiple regression models.rnQuantitative parameters to assess the degeneration of nodosity, the development nodosity attachedrnroots and to differentiate between nodosities and other root swellings in field were developed. Significantrndifferences were shown between root dynamic including parameters and root dynamic ignoringrnparameters. Regarding the description of grape phylloxera population and root system dynamic, thernmethod showed a high temporal, spatial and cultivar specific sensitivity. Further, specific differencesrncould be shown in the frequency of endophyte morphotypes between root and nodosity tissue as wellrnas between cultivars. Degeneration of nodosities as well as nodosity occupation rates could be relatedrnto the calculated abundances of grape phylloxera population. Further ecological questions consideringrngrape root development (e.g. relation between moisture and root development) and grape phylloxerarnpopulation development (e.g. relation between temperature and population structure) could be answeredrnfor field conditions.rnGenerally, the presented work provides an approach to evaluate vitality of grape root systems. Thisrnapproach can be useful, considering the development of control strategies against soilborne pests inrnviticulture (e.g. grape phylloxera, Sorospheara viticola, Roesleria subterranea (Weinm.) Redhaed) as well as considering the evaluation of integrated management systems in viticulture.

Dynamic development of hydrofractures

Natürliche hydraulische Bruchbildung ist in allen Bereichen der Erdkruste ein wichtiger und stark verbreiteter Prozess. Sie beeinflusst die effektive Permeabilität und Fluidtransport auf mehreren Größenordnungen, indem sie hydraulische Konnektivität bewirkt. Der Prozess der Bruchbildung ist sowohl sehr dynamisch als auch hoch komplex. Die Dynamik stammt von der starken Wechselwirkung tektonischer und hydraulischer Prozesse, während sich die Komplexität aus der potentiellen Abhängigkeit der poroelastischen Eigenschaften von Fluiddruck und Bruchbildung ergibt. Die Bildung hydraulischer Brüche besteht aus drei Phasen: 1) Nukleation, 2) zeitabhängiges quasi-statisches Wachstum so lange der Fluiddruck die Zugfestigkeit des Gesteins übersteigt, und 3) in heterogenen Gesteinen der Einfluss von Lagen unterschiedlicher mechanischer oder sedimentärer Eigenschaften auf die Bruchausbreitung. Auch die mechanische Heterogenität, die durch präexistierende Brüche und Gesteinsdeformation erzeugt wird, hat großen Einfluß auf den Wachstumsverlauf. Die Richtung der Bruchausbreitung wird entweder durch die Verbindung von Diskontinuitäten mit geringer Zugfestigkeit im Bereich vor der Bruchfront bestimmt, oder die Bruchausbreitung kann enden, wenn der Bruch auf Diskontinuitäten mit hoher Festigkeit trifft. Durch diese Wechselwirkungen entsteht ein Kluftnetzwerk mit komplexer Geometrie, das die lokale Deformationsgeschichte und die Dynamik der unterliegenden physikalischen Prozesse reflektiert. rnrnNatürliche hydraulische Bruchbildung hat wesentliche Implikationen für akademische und kommerzielle Fragestellungen in verschiedenen Feldern der Geowissenschaften. Seit den 50er Jahren wird hydraulisches Fracturing eingesetzt, um die Permeabilität von Gas und Öllagerstätten zu erhöhen. Geländebeobachtungen, Isotopenstudien, Laborexperimente und numerische Analysen bestätigen die entscheidende Rolle des Fluiddruckgefälles in Verbindung mit poroelastischen Effekten für den lokalen Spannungszustand und für die Bedingungen, unter denen sich hydraulische Brüche bilden und ausbreiten. Die meisten numerischen hydromechanischen Modelle nehmen für die Kopplung zwischen Fluid und propagierenden Brüchen vordefinierte Bruchgeometrien mit konstantem Fluiddruck an, um das Problem rechnerisch eingrenzen zu können. Da natürliche Gesteine kaum so einfach strukturiert sind, sind diese Modelle generell nicht sonderlich effektiv in der Analyse dieses komplexen Prozesses. Insbesondere unterschätzen sie die Rückkopplung von poroelastischen Effekten und gekoppelte Fluid-Festgestein Prozesse, d.h. die Entwicklung des Porendrucks in Abhängigkeit vom Gesteinsversagen und umgekehrt.rnrnIn dieser Arbeit wird ein zweidimensionales gekoppeltes poro-elasto-plastisches Computer-Model für die qualitative und zum Teil auch quantitativ Analyse der Rolle lokalisierter oder homogen verteilter Fluiddrücke auf die dynamische Ausbreitung von hydraulischen Brüchen und die zeitgleiche Evolution der effektiven Permeabilität entwickelt. Das Programm ist rechnerisch effizient, indem es die Fluiddynamik mittels einer Druckdiffusions-Gleichung nach Darcy ohne redundante Komponenten beschreibt. Es berücksichtigt auch die Biot-Kompressibilität poröser Gesteine, die implementiert wurde um die Kontrollparameter in der Mechanik hydraulischer Bruchbildung in verschiedenen geologischen Szenarien mit homogenen und heterogenen Sedimentären Abfolgen zu bestimmen. Als Resultat ergibt sich, dass der Fluiddruck-Gradient in geschlossenen Systemen lokal zu Störungen des homogenen Spannungsfeldes führen. Abhängig von den Randbedingungen können sich diese Störungen eine Neuausrichtung der Bruchausbreitung zur Folge haben kann. Durch den Effekt auf den lokalen Spannungszustand können hohe Druckgradienten auch schichtparallele Bruchbildung oder Schlupf in nicht-entwässerten heterogenen Medien erzeugen. Ein Beispiel von besonderer Bedeutung ist die Evolution von Akkretionskeilen, wo die große Dynamik der tektonischen Aktivität zusammen mit extremen Porendrücken lokal starke Störungen des Spannungsfeldes erzeugt, die eine hoch-komplexe strukturelle Entwicklung inklusive vertikaler und horizontaler hydraulischer Bruch-Netzwerke bewirkt. Die Transport-Eigenschaften der Gesteine werden stark durch die Dynamik in der Entwicklung lokaler Permeabilitäten durch Dehnungsbrüche und Störungen bestimmt. Möglicherweise besteht ein enger Zusammenhang zwischen der Bildung von Grabenstrukturen und großmaßstäblicher Fluid-Migration. rnrnDie Konsistenz zwischen den Resultaten der Simulationen und vorhergehender experimenteller Untersuchungen deutet darauf hin, dass das beschriebene numerische Verfahren zur qualitativen Analyse hydraulischer Brüche gut geeignet ist. Das Schema hat auch Nachteile wenn es um die quantitative Analyse des Fluidflusses durch induzierte Bruchflächen in deformierten Gesteinen geht. Es empfiehlt sich zudem, das vorgestellte numerische Schema um die Kopplung mit thermo-chemischen Prozessen zu erweitern, um dynamische Probleme im Zusammenhang mit dem Wachstum von Kluftfüllungen in hydraulischen Brüchen zu untersuchen.

Functional polymer based nanoparticles : development of defined complex structures as basis for in-vitro and in-vivo applications

In Rahmen der vorliegenden Arbeit wurde ein neuartiger Zugang zu einer Vielzahl von Polymerstrukturen auf Basis des klinisch zugelassenen Polymers Poly(N-(2-Hydroxypropyl)-methacrylamide) (PHPMA) entwickelt. Der synthetische Zugang beruht zum einen auf der Verwendung von Reaktivesterpolymeren und zum anderen auf der Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerisationsmethode. Diese Form einer kontrollierten radikalischen Polymerisation ermöglichte es, neben der Synthese von besser definierten Homopolymeren auch statistische und Blockcopolymere herzustellen. Die Reaktivesterpolymere können durch einfache Aminolyse in HPMA-basierte Systeme überführt werden. Somit können sie als eine vielversprechende Basis zur Synthese von umfangreichen Polymerbibliotheken angesehen werden. Die hergestellten Polymere kombinieren verschiedene Funktionalitäten bei konstantem Polymerisationsgrad. Dies ermöglicht eine Optimierung auf eine gezielte Anwendung hin ohne den Parameter der Kettenlänge zu verändern.rnIm weiteren war es durch Verwendung der RAFT Polymerisation möglich partiell bioabbaubare Blockcopolymere auf Basis von Polylactiden und HPMA herzustellen, in dem ein Kettentransferreagenz (CTA) an ein wohl definiertes Polylactid Homopolymer gekoppelt wurde. Diese Strukturen wurden in ihrer Zusammensetzung variiert und mit Erkennungsstrukturen (Folaten) und markierenden Elementen (Fluoreszenzfarbstoffe und +-emittierenden Radionukleide) versehen und im weiteren in vitro und in vivo evaluiert.rnAuf Grund dieser Errungenschaften war es möglich den Einfluss der Polymermikrostruktur auf das Aggregationsverhalten hin mittel Lichtstreuung und Fluoreszenzkorrelationsspektroskopie zu untersuchen. Es konnte gezeigt werden, dass erst diese Informationen über die Überstrukturbildung die Kinetik der Zellaufnahme erklären können. Somit wurde die wichtige Rolle von Strukturwirkungsbeziehungen nachgewiesen.rnSomit konnte neben der Synthese, Charakterisierung und ersten biologischen Evaluierungen ein Beitrag zum besseres Verständnis zur Interaktion von polymeren Partikeln mit biologischen Systemen geleistet werden.