Open Access

Bei der Entwicklung von Kunststoffbauteilen kommen in kontinuierlich zunehmendem Maße Simulationen zum Einsatz. Vor dem Hintergrund von steigenden Produktanforderungen als auch dem unausweichlichen Zwang zur Schonung von Ressourcen ist der erweiterte Einsatz von Simulationswerkzeugen wichtiger Teil des Lösungsweges. Zu den nutzbaren, aber in Bezug zu Realprozessen bisher wenig eingesetzten Methoden gehört die Molekulardynamik Simulation. Auf Grundlage dieser Methode können auf mikroskopischer Ebene die tatsächlichen physikalischen Abläufe, die bei der Verarbeitung von Kunststoffen im Prozess auftreten, sichtbar gemacht werden. In dieser Arbeit wird beleuchtet, wie Randbedingungen in Anlehnung an den Extrusionsblasformprozess den Werkstoff Polyethylen auf mikroskopischer Ebene beeinflussen. Hierzu wird ein mesoskopisches Modell (Coarse-Graining) zur Beschreibung des Polymers genutzt. Dieses Modell wird durch die Bestimmung von Materialkennwerten verifiziert. Es wird der uniaxiale Zugversuch auf der Mikroskala modelliert, um Größen wie beispielsweise Elastizitätsmodul, Streckspannung oder Querkontraktionszahl zu ermitteln. Ebenso werden thermische Kenngrößen, insbesondere zur Charakterisierung des Kristallisationsverhaltens, bestimmt. Ziel dieser Untersuchungen ist, Effekte, die bei dynamisch ablaufenden Dehnungs- bzw. Kristallisationsvorgängen stattfinden, mikroskopisch zu beobachten und zu quantifizieren. Die ermittelten Kennwerte liegen insbesondere für die thermischen Größen in dichter Nähe zu experimentellen Daten. Das Spannungs-Dehnungs Verhalten wird qualitativ mit guter Übereinstimmung mit dem realen Verhalten wiedergegeben. Die kurze Zeitskala, auf der sich die Simulationsmodelle befinden, hat jedoch mikromechanisch extremeres Verhalten zur Folge, als makroskopisch beobachtet wird. Durch Erweiterung der Modelle werden biaxiale Verstreckvorgänge, wie sie im Extrusionsblasformprozess beispielsweise während des Aufblasens des Vorformlings auftreten, nachgebildet. Die Betrachtung verschiedener Abkühlbedingungen, insbesondere unter Formzwang, ist in Anlehnung an den Realprozess weiterer Schwerpunkt der Untersuchungen. Die Analyse der biaxial verstreckten Modelle offenbart, dass Entschlaufungsvorgänge während des Verstreckens die weitere Entwicklung der Polymersysteme dominieren. Es gelingt, die Dynamik von Kristallisationsvorgängen in Abhängigkeit von Verstreckgrad und Abkühlbedingungen durch unterschiedliche Größen (Verteilung von Verschlaufungspunkten, lokale Orientierungen) zu quantifizieren. Die erzielten Resultate zeigen auf, dass es mittels vergröberten Molekulardynamik Simulationen möglich ist, das mikromechanische Verständnis von Vorgängen, die bei der Verarbeitung von Kunststoffen auftreten, signifikant zu erweitern. During the development phase of plastic components, simulations are being used to an increasing extent. Against the background of product requirements and the inevitable necessity of conserving resources, the expanded use of simulation tools is an essential part of the solution. Among available methods, but so far underutilized with respect to real-life processes, is the molecular dynamics simulation. By the use of this method it is possible to visualize the physical processes occurring on the microscopic level, as e.g. those that arise during plastics processing. This thesis examines how boundary conditions, which mimic the extrusion blow molding process, affect the behavior of polyethylene on the microscopic level. A mesoscopic model (coarse-graining) is applied to describe the polymer. Initially, this model is verified by determining material properties. The uniaxial tensile test is modeled on the micro-scale to identify parameters such as the elastic modulus, yield stress, and Poisson’s ratio. Additionally, thermal properties, particularly those characterizing the crystallization behavior, are identified. The objective of these investigations is the microscopic observation and quantification of effects that occur during dynamic stretching and crystallization processes. The calculated properties show good agreement with the experimental data, especially regarding the thermal parameters. Qualitatively, the stress-strain behavior is reproduced in alignment with experimentally observed results. However, the short time scale of the simulation models leads to micromechanical behavior that is more extreme than what is monitored on a macroscopic level. By extending the simulation models, biaxial stretching processes are simulated. These stretching processes resemble the situation during the inflation of the parison in the extrusion blow molding process. The examination of various cooling conditions, particularly by the use of mold constraints, is another focus of the investigations. The analysis of the biaxially stretched simulations reveals that disentanglement processes during stretching dominate the further development of polymer systems. It is possible to quantify the dynamics of crystallization processes depending on the degree of stretching and cooling conditions through various parameters (distribution of entanglement points, local orientations). The results indicate that coarse-grained molecular dynamics simulations are able to significantly enhance the micromechanical understanding of local events occurring during plastic processing.

In welchem Zusammenhang steht ›das Virtuelle‹ mit Poetiken, die in der Romantik konturiert wurden? Andreas Sieß zeigt, dass sich die ästhetischen Vorstellungen dessen, was ›das Virtuelle‹ ist, nicht nur bereits um 1800 konsolidierten, sondern dass die (bild-)ästhetischen Maßstäbe, die heute grundlegend für moderne Anwendungen der Virtual Reality sind, bereits damals Gegenstand von Aushandlungen waren. Anhand der Begriffe ›Maschine‹ und ›Atmosphäre‹ verhandelt er zwei gegenläufige Stoßrichtungen des Virtuellen, deren dialektisches Spiel eine neue Perspektive auf Fragestellungen zu der Gestaltung von gegenwärtigen virtuellen Medien anbietet.

Traditional and newly developed testing methods were used for extensive application-related characterization of transdermal therapeutic systems (TTS) and pressure sensitive adhesives (PSA). Large amplitude oscillatory shear tests of PSAs were correlated to the material behavior during the patient’s motion and showed that all PSAs were located close to the gel point. Furthermore, an increasing strain amplitude results in stretching and yielding of the PSA´s microstructure causing a consolidation of the network and a release with increasing strain amplitude. RheoTack approach was developed to allow for an advanced tack characterization of TTS with visual inspection. The results showed a clear resin content and rod geometry dependent behavior, and displays the PSA´s viscoelasticity resulting in either high tack and long stretched fibrils or non-adhesion and brittle behavior. Moreover, diffusion of water / sweat during TTS´s application might influence its performance. Therefore, a dielectric analysis based evaluation method displayed occurring water diffusion into the PSA from which the diffusion coefficient can be determined, and showed clear material and resin content dependent behavior. All methods allow for an advanced product-oriented material testing that can be utilized within further TTS development.

Do simple and subtle changes in the living and study environment improve the eating behaviour of students in an educational setting? This dissertation provides a not-so-simple answer to this simple question based on the outcomes of four studies that explore the effects and design of artwork nudges (specifically the artwork of Alberto Giacometti) on the eating behaviour of students by applying different research designs. Study 1 explores the effects of a Giacometti-like nudge (a more contemporary version of the original nudge) regarding the dietary behaviour of high school students in a controlled setting. Study 2 applies different artwork nudges within a virtual vignette setting to measure their effects on virtual meal choices made. Also, the degree to which individuals were aware of the nudge’s presence is included as an influential factor in nudge effectiveness. Study 3 assesses the susceptibility to nudges as measured with a questionnaire. Susceptibility to nudges is defined as nudgeability. Study 4 assesses the effects of the original Giacometti nudge in a real-world university cafeteria setting. Specifically, the immediate and sustained effects of the original Giacometti nudge on students’ meal purchases in the university cafeteria are considered. In addition, the role of awareness of the nudge’s presence as well as the acceptance of this specific nudge are discussed. The conclusion is drawn that the original Giacometti nudge should only be applied in an educational setting to improve healthy eating behaviour if the intended target groups and environment meet certain conditions. Artwork nudges in general should be applied only after rigorous testing of various types of different nudges and more research reflecting healthy eating in its entirety.

Eine Überprüfung der Leistungsentwicklung im Radsport geht bis heute mit der Durchführung einer spezifischen Leistungsdiagnostik unter Verwendung vorgegebener Testprotokolle einher. Durch die zwischenzeitlich stark gestiegene Popularität von »wearable devices« ist es gleichzeitig heutzutage sehr einfach, die Herzfrequenz im Alltag und bei sportlichen Aktivitäten aufzuzeichnen. Doch eine geeignete Modellierung der Herzfrequenz, die es ermöglicht, Rückschlüsse über die Leistungsentwicklung ziehen zu können, fehlt bislang. Die Herzfrequenzaufzeichnungen in Kombination mit einer phänomenologisch interpretierbaren Modellierung zu nutzen, um auf möglichst direkte Weise und ohne spezifische Anforderungen an die Trainingsfahrten Rückschlüsse über die Leistungsentwicklung ziehen zu können, bietet die Chance, sowohl im professionellen Radsport wie auch in der ambitionierten Radsportpraxis den Erkenntnisgewinn über die eigene Leistungsentwicklung maßgeblich zu vereinfachen. In der vorliegenden Arbeit wird ein neuartiges und phänomenologisch interpretierbares Modell zur Simulation und Prädiktion der Herzfrequenz beim Radsport vorgestellt und im Rahmen einer empirischen Studie validiert. Dieses Modell ermöglicht es, die Herzfrequenz (sowie andere Beanspruchungsparameter aus Atemgasanalysen) mit adäquater Genauigkeit zu simulieren und bei vorgegebener Wattbelastung zu prognostizieren. Weiterhin wird eine Methode zur Reduktion der Anzahl der kalibrierbaren freien Modellparameter vorgestellt und in zwei empirischen Studien validiert. Nach einer individualisierten Parameterreduktion kann das Modell mit lediglich einem einzigen freien Parameter verwendet werden. Dieser verbleibende freie Parameter bietet schließlich die Möglichkeit, im zeitlichen Verlauf mit dem Verlauf der Leistungsentwicklung verglichen zu werden. In zwei unterschiedlichen Studien zeigt sich, dass der freie Modellparameter grundsätzlich in der Lage zu sein scheint, den Verlauf der Leistungsentwicklung über die Zeit abzubilden.

This research investigates the efficacy of multisensory cues for locating targets in Augmented Reality (AR). Sensory constraints can impair perception and attention in AR, leading to reduced performance due to factors such as conflicting visual cues or a restricted field of view. To address these limitations, the research proposes head-based multisensory guidance methods that leverage audio-tactile cues to direct users' attention towards target locations. The research findings demonstrate that this approach can effectively reduce the influence of sensory constraints, resulting in improved search performance in AR. Additionally, the thesis discusses the limitations of the proposed methods and provides recommendations for future research.

Intelligent virtual agents provide a framework for simulating more life-like behavior and increasing plausibility in virtual training environments. They can improve the learning process if they portray believable behavior that can also be controlled to support the training objectives. In the context of this thesis, cognitive agents are considered a subset of intelligent virtual agents (IVA) with the focus on emulating cognitive processes to achieve believable behavior. The complexity of employed algorithms, however, is often limited since multiple agents need to be simulated in real-time. Available solutions focus on a subset of the indicated aspects: plausibility, controllability, or real-time capability (scalability). Within this thesis project, an agent architecture for attentive cognitive agents is developed that considers all three aspects at once. The result is a lightweight cognitive agent architecture that is customizable to application-specific requirements. A generic trait-based personality model influences all cognitive processes, facilitating the generation of consistent and individual behavior. An additional mapping process provides a formalized mechanism to transfer results of psychological studies to the architecture. Personality profiles are combined with an emotion model to achieve situational behavior adaptation. Which action an agent selects in a situation also influences plausibility. An integral element of this selection process is an agent's knowledge about its world. Therefore, synthetic perception is modeled and integrated into the architecture to provide a credible knowledge base. The developed perception module includes a unified sensor interface, a memory hierarchy, and an attention process. With the presented realization of the architecture (CAARVE), it is possible for the first time to simulate cognitive agents, whose behaviors are simultaneously computable in real-time and controllable. The architecture's applicability is demonstrated by integrating an agent-based traffic simulation built with CAARVE into a bicycle simulator for road-safety education. The developed ideas and their realization are evaluated within this work using different strategies and scenarios. For example, it is shown how CAARVE agents utilize personality profiles and emotions to plausibly resolve deadlocks in traffic simulations. Controllability and adaptability are demonstrated in additional scenarios. Using the realization, 200 agents can be simulated in real-time (50 FPS), illustrating scalability. The achieved results verify that the developed architecture can generate plausible and controllable agent behavior in real-time. The presented concepts and realizations provide sound fundamentals to everyone interested in simulating IVA in real-time environments.

Im Rahmen dieser Arbeit wurden zunächst neuartige ionische Agarosederivate synthetisiert und anschließend umfassend charakterisiert. Anionische Agarosesulfate mit einer regioselektiven Derivatisierung in Position G6 wurden durch homogene Umsetzung in ionischer Flüssigkeit erhalten. Kationische Agarosecarbamate mit einstellbarem Funktionalisierungsgrad waren durch einen zweistufigen Syntheseansatz zugänglich. Hierzu wurden zunächst Agarosephenylcarbonate in einer homogenen Synthese hergestellt, im Anschluss folgte eine Aminolyse zu den gewünschten funktionalen Agarosederivaten. Die ionischen Agarosederivate waren bereits bei geringen Funktionalisierungsgraden vollständig löslich in Wasser. Damit war es möglich, Alginatmikrokapseln polyelektrolytisch zu beschichten und diese als Träger für eine kontrollierte Wirkstofffreisetzung zu verwenden. Ebenfalls konnten Kompositgele aus Agarose, Hydroxyapatit und Agarosederivaten hergestellt und charakterisiert werden. Im zweiten Teil wurden sowohl die Kompositträgermaterialien als auch die Alginatmikrokapseln mit vier verschiedenen Modellwirkstoffen (ATP, Suramin, Methylenblau und A740003) beladen und die Wirkstofffreisetzung über einen Zeitraum von zwei Wochen untersucht. Für die ionischen Modellwirkstoffe erwiesen sich Kompositträgermaterialien mit ionischem Agarosederivat, die beschichteten Mikrokapseln sowie die Kombination aus Komposit und Kapseln als effektiv, um die Freisetzung auf bis zu 40% zu verlangsamen. Für die schlecht wasserlösliche Substanz A740003, ein Rezeptorligand für die osteogene Differenzierung von Stammzellen, wurde eine stark verzögerte Freisetzung aus Polyelektrolytemikrokapseln festgestellt. Mithilfe von literaturbekannten und neu entwickelten Anpassungsmodellen gelang es, die Diffusion als Hauptmechanismus der Wirkstofffreisetzung zu identifizieren und die Freisetzungskurven mathematisch akkurat zu beschreiben und daraus Rückschlüsse über die einzelnen Phasen der Freisetzung zu ziehen.

The human enzymes GLYAT (glycine N-acyltransferase), GLYATL1 (glutamine N-phenylacetyltransferase) and GLYATL2 (glycine N-acyltransferase-like protein 2) are not only important in the detoxification of xenobiotics via the human liver, but are also involved in the elimination of acyl residues that accumulate in the form of their coenzyme A (coA) esters in some rare inborn errors of metabolism. This concerns, for example, disorders in the degradation of branched-chain amino acids, such as isovaleric acidemia or propionic acidemia. In addition, they also assist in the elimination of ammonium, which is produced during the transamination of amino acids and accumulates in urea cycle defects. Sequence variants of the enzymes have also been investigated, which may provide evidence of impaired enzyme activities, from which therapy adjustments can potentially be derived. A modified Escherichia coli strain was chosen for the overexpression and partial biochemical characterization of the enzymes, which may allow solubility and proper folding. Since post-translational protein modifications are very limited in bacteria, we also attempted to overexpress the enzymes in HEK293 cells (human-derived). In addition to characterization via immunoblots and activity assays, intracellular localization of the enzymes was also performed using GFP coupling and confocal laser scanning microscopy in transfected HEK293 cells. The GLYATL2 enzyme may have tasks beyond detoxification and metabolic defects and the preliminary molecular biology work has been performed as part of this project - the enzyme activity determinations were outsourced to a co-supervised bachelor thesis. The enzyme activity determinations with purified recombinant human enzyme from Escherichia coli provided a threefold higher activity of the sequence variant p.(Asn156Ser) for GLYAT, which should be considered as the probably authentic wild type of the enzyme. In addition, a reduced activity of the GLYAT variant p.(Gln61Leu), which is very common in South Africa, was shown, which could be of particular importance in the treatment of isovaleric acidemia, which is also common in South Africa. Intracellularly, GLYAT and GLYATL1 could be localized mitochondrially. As the analyses have shown, sequence variations of GLYAT and GLYATL1 influence their enzyme activity. As an example, the GLYAT variant p.(Gln61Leu) is frequently found in South Africa. In the case of reduced GLYAT activity, patients could be increasingly treated with L-carnitine in the sense of an individualized therapy, since the conjugation of the toxic isovaleryl-coA with glycine is restricted by the GLYAT sequence variation. Activity-reducing variants identified in this project are of particular interest, as they may influence the treatment of certain metabolic defects.

The concept of soil health describes the capacity of soil to fulfill essential functions and ecosystem services. Healthy soils are inextricably linked to sustainable agriculture and are crucial for the interconnected health of plants, animals, humans, and their environment ("One Health"). However, soil health is threatened through unprecedented rates of soil degradation. A major form of soil degradation is nutrient depletion, which has been seriously underestimated for potassium (K) and several micronutrients. One way to replenish K and micronutrients are multi-nutrient silicate rock powders (SRPs). Their agronomic suitability has long been questioned due to slow weathering rates, although recent studies found significant soil health improvements and challenge past objections which insufficiently addressed the factorial complexity of the weathering process. Furthermore, environmental co-benefits might arise through their mixture with livestock slurry, which could reduce the slurry’s ammonia (NH3) emissions and improve its biophysicochemical properties. However, neither SRPs effects on soil health, nor the biophysicochemical effects of mixing SRPs with livestock slurry have hitherto been comprehensively analyzed. The overall aim of this dissertation is thus to review the agricultural usage of SRPs in the context of One Health. The first part of this thesis starts with an elaboration of the health concept in general and then explores the interlinkages between soil health and One Health. Subsequently, the potentials and oftentimes bypassed problems of operationalizing soil health will be outlined, and feasible ways for its future usage are proposed. In the second part of the thesis, it is reviewed how and under which circumstances SRPs can ameliorate soil health. This is done by presenting a new framework with the most relevant factors for the usage of SRPs through which several contradictory outcomes of prior studies can be explained. A subsequent analysis of 48 crop trials reveals the potential of SRPs as K and multi-nutrient soil amendment for tropical soils, whereas the benefits for temperate soils are inconclusive. The review revealed various co-benefits that could substantially increase SRPs overall agronomic efficiency. The last part of the thesis reports about the effects of mixing two rock powders with cattle slurry. SRPs significantly increased the slurry´s CH4 emission rates, whereas the effects on NH3, CO2, and N2O emission rates were mostly insignificant. The rock powders increased the nutrient content of the slurry and altered its microbiology. In conclusion, the concept of soil health must be operationalized in more specific, practical, and context-dependent ways. Particularly in humid tropical environments, SRPs could advance low-cost soil health ameliorations, and its usage could have additional co-benefits regarding One Health. Mixing SRPs with organic materials like livestock slurry could overcome the major obstacle of their low solubility, although the effects on NH3 and greenhouse gas emissions must be further evaluated.

Telogene Einzelhaare sind häufig vorkommende Spurentypen an Tatorten. Derzeit werden sie zumeist von der STR-Typisierung ausgeschlossen, weil ihre STR-Profile aufgrund geringer DNA-Mengen und starker DNA-Degradierung in vielen Fällen unvollständig und schwierig zu interpretieren sind. In der vorliegenden Arbeit wurde eine systematische Vorgehensweise angewandt, um Korrelationen zwischen der DNA-Menge und DNA-Degradierung zu dem Erfolg der STR-Typisierung aufzuweisen und darauf basierend den Typisierungs-Erfolg von DNA aus Haaren vorhersagen zu können. Zu diesem Zweck wurde ein human- (RiboD) und ein canin-spezifischer (RiboDog) qPCR-basierter Assay zur Messung der DNA-Menge und Bewertung der DNA-Integrität mittels eines Degradierungswerts (D-Wert) entwickelt. Aufgrund der Lage der genutzten Primer, welche auf ubiquitär vorkommende ribosomale DNA-Sequenzen abzielen, ist das Funktionsprinzip schnell und kostengünstig auf unterschiedliche Spezies anzuwenden. Die Funktionsweise der Assays wurde mittels seriell degradierter DNA bestätigt und der humane Assay wurde im Vergleich zum kommerziellen Quantifiler? Trio DNA Quantification Kit validiert. Schließlich wurde mit den Assays an DNA aus telogenen und katagenen Einzelhaaren von Menschen und Hunden der Zusammenhang zwischen DNA-Menge und DNA-Integrität zu der Vollständigkeit der STR-Allele (Allel Recovery) von DNA-Profilen untersucht, die mittels kapillarelektrophoretischer (CE) STR-Kits erhaltenen wurde. Es zeigte sich, dass bei humanen Einzelhaaren die Allel-Recovery sowohl von der DNA-Menge als auch der DNA-Integrität abhängt. Dagegen war die DNA-Degradierung bei einzelnen Hundehaaren durchweg geringer und die Allel-Recovery hing allein von der extrahierten DNA-Menge ab. Um die STR-Analytik degradierter humaner DNA-Proben weiter zu verbessern, wurde ein neuartiger NGS-basierter Assay (maSTR, Mini-Amplikon-STR) etabliert, der die 16 forensischen STR-Loci des European Standard Sets und Amelogenin als sehr kurze Amplikons (76-296 bp) parallel amplifiziert. Mit intakter DNA generierte der maSTR-Assay im Mengenbereich von 200 pg eingesetzter DNA reproduzierbare, vollständige Profile ohne Allelic Drop-ins. Bei niedrigeren DNA-Mengen traten vereinzelt Allelic Drop-ins auf, wobei unter Verwendung von mindestens 43 pg DNA vollständige Profile erhalten wurden. Die kombinierte Strategie aus RiboD-Messungen der DNA-Menge und -Integrität und daraus resultierendem STR-Typisierungserfolg des maSTR-Assays wurde an degradierter DNA validiert. Anschließend wurde die Strategie auf DNA aus telogenen und katagenen Einzelhaaren angewandt und mit den Ergebnissen des CE-basierten PowerPlex? ESX 17-Kits verglichen, das dasselbe STR-Marker-Set analysiert. Dabei zeigte sich, dass der Erfolg der STR-Typisierung beider STR-Assays sowohl von der optimalen Menge der Template-DNA als auch von der DNA-Integrität abhängt. Mit dem maSTR-Assay wurden vollständige Profile mit ungefähr 50 pg Input-DNA für leicht degradierte DNA aus Einzelhaaren nachgewiesen, sowie mit ungefähr 500 pg stark degradierter DNA. Aufgrund der geringen DNA-Mengen von telogenen Einzelhaaren schwankte die Reproduzierbarkeit der maSTR-Ergebnisse, war jedoch stets dem PowerPlex? ESX 17-Kit in Bezug auf die Allel-Recovery überlegen. Ein Vergleich mit zwei, hinsichtlich der Längenverteilung der Amplikons komplementären CE-basierten STR-Kits (PowerPlex? ESX 17 und ESI 17 Fast), sowie mit einem kommerziellen NGS-Kit (ForenSeq? DNA Signature Prep) ergab, dass nicht die Technik der NGS, sondern die Kürze der Amplikons der wichtigste Faktor zur Typisierung degradierter DNA ist. Der maSTR-Assay wies in allen Vergleichen mit den genutzten kommerziellen Kits jedoch eine höhere Anzahl an Allelic Drop-ins auf. Diese traten umso häufiger auf, je geringer die verwendete DNA-Menge und je stärker degradiert diese war. Weil Profile mit Allelic Drop-ins Mischprofilen entsprechen, wurden die per maSTR-Assay generierten STR-Profile mit Verfahren zur Interpretation von Mischspuren untersucht. Bei der Composite-Interpretation werden alle vorkommenden Allele von Replikaten gezählt, bei der Consensus-Interpretation lediglich die reproduzierbaren Allele. Dabei stellte sich heraus, dass im Fall von wenigen Allelic Drop-ins (PowerPlex? ESX 17-generierte Profile) die Composite-Interpretation und bei Allelic Drop-in-haltigen Profilen (maSTR-generierte Profile) die Consensus-Interpretation am besten geeignet ist. Schließlich wurde mittels der GenoProof Mixture 3-Software untersucht, inwieweit semi- und vollständig kontinuierliche probabilistische Verfahren bei der biostatistischen Bewertung der DNA-Profile aus Einzelhaaren geeignet sind. Dabei zeigte sich, dass der maSTR-Assay aufgrund der hohen Anzahl an Allelic Drop-ins den CE-basierten Methoden nur in Fällen von DNA leicht überlegen ist, die in ausreichender Menge und gering degradiert vorliegt. In diesem Bereich gelingt die Zuordnung des Profils aus Haaren zum Referenzprofil jedoch ebenfalls mittels CE-basierten Methoden. Aus allen Ergebnissen wurde eine Empfehlung für die Handhabung von DNA aus ausgefallenen Einzelhaaren abgeleitet, die auf dem DNA-Degradierungsgrad in Kombination mit der DNA-Menge basiert. Die vorliegende Arbeit schafft somit eine Grundlage, um ausgefallene Einzelhaare in der Routine-Arbeit von kriminaltechnischen Ermittlungen nutzbar zu machen, sowie gegebenenfalls auf andere Spurentypen mit degradierter DNA geringer Menge anzuwenden. Dadurch könnte die Nutzbarkeit solcher Spurentypen für die forensische Kriminalistik erhöht werden, insbesondere wenn die standardmäßig verwendeten CE-basierten Methoden versagen. Perspektivisch ist die Technik der NGS aufgrund der großen Multiplexierbarkeit uniformer, kurzer Marker generell der CE-basierten Technik bei der Typisierung degradierter DNA überlegen.

In this thesis it is posed that the central object of preference discovery is a co-creative process in which the Other can be represented by a machine. It explores efficient methods to enhance introverted intuition using extraverted intuition's communication lines. Possible implementations of such processes are presented using novel algorithms that perform divergent search to feed the users' intuition with many examples of high quality solutions, allowing them to take influence interactively. The machine feeds and reflects upon human intuition, combining both what is possible and preferred. The machine model and the divergent optimization algorithms are the motor behind this co-creative process, in which machine and users co-create and interactively choose branches of an ad hoc hierarchical decomposition of the solution space. The proposed co-creative process consists of several elements: a formal model for interactive co-creative processes, evolutionary divergent search, diversity and similarity, data-driven methods to discover diversity, limitations of artificial creative agents, matters of efficiency in behavioral and morphological modeling, visualization, a connection to prototype theory, and methods to allow users to influence artificial creative agents. This thesis helps putting the human back into the design loop in generative AI and optimization.

Despite their age, ray-based rendering methods are still a very active field of research with many challenges when it comes to interactive visualization. In this thesis, we present our work on Guided High-Quality Rendering, Foveated Ray Tracing for Head Mounted Displays and Hash-based Hierarchical Caching and Layered Filtering. Our system for Guided High-Quality Rendering allows for guiding the sampling rate of ray-based rendering methods by a user-specified Region of Interest (RoI). We propose two interaction methods for setting such an RoI when using a large display system and a desktop display, respectively. This makes it possible to compute images with a heterogeneous sample distribution across the image plane. Using such a non-uniform sample distribution, the rendering performance inside the RoI can be significantly improved in order to judge specific image features. However, a modified scheduling method is required to achieve sufficient performance. To solve this issue, we developed a scheduling method based on sparse matrix compression, which has shown significant improvements in our benchmarks. By filtering the sparsely sampled image appropriately, large brightness variations in areas outside the RoI are avoided and the overall image brightness is similar to the ground truth early in the rendering process. When using ray-based methods in a VR environment on head-mounted display de vices, it is crucial to provide sufficient frame rates in order to reduce motion sickness. This is a challenging task when moving through highly complex environments and the full image has to be rendered for each frame. With our foveated rendering sys tem, we provide a perception-based method for adjusting the sample density to the user’s gaze, measured with an eye tracker integrated into the HMD. In order to avoid disturbances through visual artifacts from low sampling rates, we introduce a reprojection-based rendering pipeline that allows for fast rendering and temporal accumulation of the sparsely placed samples. In our user study, we analyse the im pact our system has on visual quality. We then take a closer look at the recorded eye tracking data in order to determine tracking accuracy and connections between different fixation modes and perceived quality, leading to surprising insights. For previewing global illumination of a scene interactively by allowing for free scene exploration, we present a hash-based caching system. Building upon the concept of linkless octrees, which allow for constant-time queries of spatial data, our frame work is suited for rendering such previews of static scenes. Non-diffuse surfaces are supported by our hybrid reconstruction approach that allows for the visualization of view-dependent effects. In addition to our caching and reconstruction technique, we introduce a novel layered filtering framework, acting as a hybrid method between path space and image space filtering, that allows for the high-quality denoising of non-diffuse materials. Also, being designed as a framework instead of a concrete filtering method, it is possible to adapt most available denoising methods to our layered approach instead of relying only on the filtering of primary hitpoints.

With the digital transformation, software systems have become an integral part of our society and economy. In every part of our life, software systems are increasingly utilized to, e.g., simplify housework or to optimize business processes. All these applications are connected to the Internet, which already includes millions of software services consumed by billions of people. Applications which process such a magnitude of users and data traffic requires to be highly scalable and are therefore denoted as Ultra Large Scale (ULS) systems. Roy Fielding has defined one of the first approaches which allows designing modern ULS software systems. In his doctoral thesis, Fielding introduced the architectural style Representational State Transfer (REST) which builds the theoretical foundation of the web. At present, the web is considered as the world's largest ULS system. Due to a large number of users and the significance of software for society and the economy, the security of ULS systems is another crucial quality factor besides high scalability.

Due to the use of fossil fuel resources, many environmental problems have been increasingly growing. Thus, the recent research focuses on the use of environment friendly materials from sustainable feedstocks for future fuels, chemicals, fibers and polymers. Lignocellulosic biomass has become the raw material of choice for these new materials. Recently, the research has focused on using lignin as a substitute material in many industrial applications. The antiradical and antimicrobial activity of lignin and lignin-based films are both of great interest for applications such as food packaging additives. DPPH assay was used to determine the antioxidant activity of Kraft lignin compared to Organosolv lignins from different biomasses. The purification procedure of Kraft lignin showed that double-fold selective extraction is the most efficient confirmed by UV-Vis, FTIR, HSQC, 31PNMR, SEC, and XRD. The antioxidant capacity was discussed regarding the biomass source, pulping process, and degree of purification. Lignin obtained from industrial black liquor are compared with beech wood samples: Biomass source influences the DPPH inhibition (softwood > grass) and the TPC (softwood < grass). DPPH inhibition affected by the polarity of the extraction solvent. Following the trend: ethanol > diethylether > acetone. Reduced polydispersity has positive influence on the DPPH inhibition. Storage decreased the DPPH inhibition but increased the TPC values. The DPPH assay was also used to discuss the antiradical activity of HPMC/lignin and HPMC/lignin/chitosan films. In both binary (HPMC/lignin) and ternary (HPMC/lignin/chitosan) systems the 5% addition showed the highest activity and the highest addition had the lowest. Both scavenging activity and antimicrobial activity are dependent on the biomass source; Organosolv of softwood > Kraft of softwood > Organosolv of grass. Lignins and lignin-containing films showed high antimicrobial activities against Gram-positive and Gram-negative bacteria at 35 °C and at low temperatures (0-7 °C). Purification of Kraft lignin has a negative effect on the antimicrobial activity while storage has positive effect. The lignin leaching in the produced films affected the activity positively and the chitosan addition enhances the activity for both Gram-positive and Gram-negative bacteria. Testing the films against food spoilage bacteria that grow at low temperatures revealed the activity of the 30% addition on HPMC/L1 film against both B. thermosphacta and P. fluorescens while L5 was active only against B. thermosphacta. In HPMC/lignin/chitosan films, the 5% addition exhibited activity against both food spoilage bacteria.

Bedingt durch die zunehmende Rohstoffknappheit rückt die Suche nach alternativen, nachhaltigen Rohstoffen immer mehr in den Vordergrund. Im Hinblick auf effiziente chemische Verwertbarkeit bietet Lignin zahlreiche Vorteile für verschiedene Anwendungsbereiche, beispielsweise für biobasierte Polyurethanbeschichtungen, etwa zum Korrosionsschutz. Wesentliche Probleme bei der Verwendung von Lignin ergeben sich durch die Heterogenität dieses Naturstoffes sowie durch dessen geringe Polymerisations-Kompatibilität mit Polyolefinen; beide Faktoren beeinflussen u. a die mechanischen Eigenschaften entsprechender Lignin-basierter Polymere. Zudem hängt die konkrete Struktur und damit auch die physikalisch/chemischen Eigenschaften des Lignins stark von der jeweiligen Rohstoffquelle sowie dem Extraktionsverfahren ab. Ziel dieser Arbeit war die Strukturaufklärung unmodifizierter und modifizierter Kraft-Lignine (KL) und die Untersuchung der Reaktivität aromatischer wie aliphatischer Hydroxygruppen in Abhängigkeit vom pH-Wert. Hierzu wurden unmodifizierte KL aus Schwarzlauge extrahiert und nachfolgend zunächst einer Soxhlet-Extraktion unterzogen, um in Methyltetrahydrofuran lösliche Lignin-Bestandteile – vornehmlich mit aromatischem Charakter – zu gewinnen und so eine verbesserte Löslichkeit auch im bei der nachfolgenden Polyurethansynthese als Lösemittel verwendeten THF zu gewährleisten. Überdies wurden die extrahierten KL via Demethylierung von Methoxygruppen chemisch modifiziert. Zudem wurde mittels nasschemischer Methoden sowie mit differentieller UV/VIS-Spektroskopie die Anzahl an für die Polymerisation erforderliche Hydroxygruppen quantifiziert. Im Anschluss erfolgte, unter besonderer Berücksichtigung ökologischer und ökonomischer Nachhaltigkeitsaspekte, die Synthese Lignin-basierter und funktionalisierter Polyurethanbeschichtungen. Die Oberflächenfunktionalisierung gestattete die Verbesserung der Oberflächenhomogenität sowie - via blend formation - das Einbetten von TPM-Farbstoffen in die Coatings. Hinsichtlich des Einflusses des bei der Extraktion gewählten pH-Wertes (pH = 2 - 5) auf das Verhalten der so gewonnenen KL wurde eine Veränderung sowohl der Struktur der Lignine als auch deren thermischer Stabilität beobachtet. Zudem wurde nachgewiesen, dass mit steigendem pH-Wert die Funktionalität/Reaktivität der aromatischen wie aliphatischen Hydroxygruppen im Lignin zunimmt. Aus unmodifiziertem KL wurden erfolgreich homogene Lignin-basierte Polyurethan-Coatings (LPU-Coatings) synthetisiert; diese LPU-Coatings zeigten bei Verwendung von bei höheren pH-Werten extrahierten KL homogenere, hydrophobe Oberflächenbeschaffenheit sowie gute thermische Stabilität. Zusätzliche Modifizierung der KL durch Demethylierung führte wegen der gesteigerten Anzahl freier Hydroxygruppen zu moderater Reaktivitätssteigerung und damit zu weiterer Verbesserung der Oberflächeneigenschaften hinsichtlich einer homogenen Oberflächenstruktur und -brillanz. Im Hinblick auf den Aspekt der Nachhaltigkeit wurden durch Syntheseoptimierung - bestehend aus Einstellung der Rohstoff-Korngröße, Ultraschallbehandlung und Verwendung des kommerziellen trifunktionellen Polyetherpolyols Lupranol® 3300 in Kombination mit Desmodur® L75 - die Löslichkeit von Lignin im Polyol sowie die thermische Stabilität der LPU-Coatings erhöht. Im Zuge der Syntheseoptimierungen konnte durch verkürzte Trocknungszeiten Energieeinsparung erzielt werden; zudem ließen sich dabei die eingesetzten Mengen kommerziell erhältlicher Chemikalien verringern; beide Einsparungen führten zu Kostenreduktion. Zugleich ließ sich so nicht nur der KL-Anteil im Polymer-Coating erhöhen: Durch eine optimierte wirtschaftliche Einstufensynthese ließ sich die Umsetzung dieser Vorgehensweise auch im Rahmen industrieller Anwendungen vereinfachen. Das Einbetten ausgewählter TPM-Farbstoffe (Kristallviolett und Brilliantgrün) in die LPU-Coatings durch blend formation führte nachweislich zu antimikrobieller Wirkung der Oberflächenbeschichtung, ohne dass die Oberflächenbeschaffenheit an Homogenität verlor. Die im Rahmen dieser Arbeit synthetisierten LPU-Coatings könnten zukünftig als Korrosionsschutz- und antimikrobielle-Beschichtungen ihre Anwendung finden, z. B. in der Landwirtschaft und im Bausektor. Die im Rahmen der vorliegenden Arbeit gewonnen Erkenntnisse liefern einen Beitrag zur strukturellen Aufklärung des komplexen Biopolymers Lignin. Darüber hinaus stellen die Untersuchungen und Ergebnisse eine Grundlage für eine nachhaltige Herstellung von Lignin-basierten Polymerbeschichtungen dar, die in Zukunft immer mehr an Bedeutung gewinnen werden.

Discrimination and classification of eight strains related to meat spoilage microorganisms commonly found in poultry meat were successfully carried out using two dispersive Raman spectrometers (Microscope and Portable Fiber-Optic systems) in combination with chemometric methods. Principal Components Analysis (PCA) and Multi-Class Support Vector Machines (MC-SVM) were applied to develop discrimination and classification models. These models were certified using validation data sets which were successfully assigned to the correct bacterial genera and even to the right strain. The discrimination of bacteria down to the strain level was performed for the pre-processed spectral data using a 3-stage model based on PCA. The spectral features and differences among the species on which the discrimination was based were clarified through PCA loadings. In MC-SVM the pre-processed spectral data was subjected to PCA and utilized to build a classification model. When using the first two components, the accuracy of the MC-SVM model was 97.64% and 93.23% for the validation data collected by the Raman Microscope and the Portable Fiber-Optic Raman system, respectively. The accuracy reached 100% for the validation data by using the first eight and ten PC’s from the data collected by Raman Microscope and by Portable Fiber-Optic Raman system, respectively. The results reflect the strong discriminative power and the high performance of the developed models, the suitability of the pre-processing method used in this study and that the low accuracy of the Portable Fiber-Optic Raman system does not adversely affect the discriminative power of the developed models.

In forensic DNA profiling, the occurrence of complex mixed profiles is currently a common issue. Cases involving intimate swabs or skin flake tape liftings are prone to mixed profiles, because of more than one donor contributing to a DNA sample. By DNA profiling of single spermatozoa and skin flakes, problems associated with mixed profile could ideally be overcome. However, PCR is not a sensitive enough method to generate DNA profiles by STRs on single cells. Moreover, high quality intact DNA is required, but is not always available in skin flakes due to degradation. Additionally, single skin flakes are difficult to discriminate from other similar looking particles on tape liftings used to secure DNA samples from evidence. The main purpose of this study was to develop a method that enables DNA profiling of single sperm cells and skin flakes. After studying multiple whole genome amplification (WGA) protocols, REPLI-g Single Cell WGA was selected due to its suitability in the pre-amplification step of template DNA. Micromanipulation was used to isolate single spermatozoa. Furthermore, micromanipulation in combination with REPLI-g Single Cell WGA resulted in successful DNA profiling of single spermatozoa by using autosomal STRs as well as X- and Y-chromosomal STRs. The single spermatozoa DNA profiling method described in this thesis was successfully used to identify male contributors from mock intimate swabs with a mixture of semen from multiple male contributors. Different dyes were analysed to develop a staining method to discriminate skin flakes from other particles including particles such as those from hair cosmetic products. From all dyes tested, Orange G was the only dye which successfully discriminated skin flakes from hair product particles. Also, an alkaline based lysis protocol was developed that allowed PCR to be carried out directly on the lysates of single skin flakes. Furthermore, REPLI-g Single Cell WGA was tested on single skin flakes. In contrast to the single spermatozoa, REPLI-g Single Cell WGA was not successful in DNA profiling of single skin flakes. The single skin flake DNA profiling method described in this thesis was successfully used in correctly identifying contributors from mock mixed DNA evidence. Additionally, a small amplicon-based NGS method was tested on single skin flakes. Compared to the PCR and CE approach, the small amplicon-based NGS method improved DNA profiling of single skin flakes, giving a significant increase in allele recovery. In conclusion, this study shows circumventing mixtures is possible by DNA profiling of single spermatozoa, using micromanipulation and WGA. Furthermore, DNA profiling of single skin flakes has been improved by the staining of tape liftings methodology with Orange G, alkaline lysis, direct-PCR and a small amplicon-based NGS approach. Nonetheless, future work is required to assess the performance of the single spermatozoa method on mock swabs with more diluted semen. Also, commercially available NGS kits should be tested with single skin flakes and compared with the in-house NGS method.

Solving differential-algebraic equations (DAEs) efficiently by means of appropriate numerical schemes for time-integration is an ongoing topic in applied mathematics. In this context, especially when considering large systems that occur with respect to many fields of practical application effective computation becomes relevant. In particular, corresponding examples are given when having to simulate network structures that consider transport of fluid and gas or electrical circuits. Due to the stiffness properties of DAEs, time-integration of such problems generally demands for implicit strategies. Among the schemes that prove to be an adequate choice are linearly implicit Rung-Kutta methods in the form of Rosenbrock-Wanner (ROW) schemes. Compared to fully implicit methods, they are easy to implement and avoid the solution of non-linear equations by including Jacobian information within their formulation. However, Jacobian calculations are a costly operation. Hence, necessity of having to compute the exact Jacobian with every successful time-step proves to be a considerable drawback. To overcome this drawback, a ROW-type method is introduced that allows for non-exact Jacobian entries when solving semi-explicit DAEs of index one. The resulting scheme thus enables to exploit several strategies for saving computational effort. Examples include using partial explicit integration of non-stiff components, utilizing more advantageous sparse Jacobian structures or making use of time-lagged Jacobian information. In fact, due to the property of allowing for non-exact Jacobian expressions, the given scheme can be interpreted as a generalized ROW-type method for DAEs. This is because it covers many different ROW-type schemes known from literature. To derive the order conditions of the ROW-type method introduced, a theory is developed that allows to identify occurring differentials and coefficients graphically by means of rooted trees. Rooted trees for describing numerical methods were originally introduced by J.C. Butcher. They significantly simplify the determination and definition of relevant characteristics because they allow for applying straightforward procedures. In fact, the theory presented combines strategies used to represent ROW-type methods with exact Jacobian for DAEs and ROW-type methods with non-exact Jacobian for ODEs. For this purpose, new types of vertices are considered in order to describe occurring non-exact elementary differentials completely. The resulting theory thus automatically comprises relevant approaches known from literature. As a consequence, it allows to recognize order conditions of familiar methods covered and to identify new conditions. With the theory developed, new sets of coefficients are derived that allow to realize the ROW-type method introduced up to orders two and three. Some of them are constructed based on methods known from literature that satisfy additional conditions for the purpose of avoiding effects of order reduction. It is shown that these methods can be improved by means of the new order conditions derived without having to increase the number of internal stages. Convergence of the resulting methods is analyzed with respect to several academic test problems. Results verify the theory determined and the order conditions found as only schemes satisfying the order conditions predicted preserve their order when using non-exact Jacobian expressions.

The globalisation and the increasing international trade have raised the number and risk of introduction of foreign species and invasive pests for years. Although native species have adapted to the native habitat over many years and generations, invasive intruders often possess characteristics that are superior to native species. Thus, and because of a lack of natural enemies, they bear the potential of decimation or complete displacement of the native species; furthermore, the introduction of pathogens or nematodes as a vector possesses a high damage potential. The available measures of the local plant protection services to combat invasive species are confined. They are limited to the felling of infested trees or plants and regular controls within the infested area. A spread of single infestations can thereby be prevented, but undetected infestations can unimpededly spread, which points out the main challenge: the detection of the species. This concerns the infestation in open land as well as the single animal on its path of introduction. Concerning the development of new adequate detection systems for invasive species, there is only little research activity going on. For other fields like detection of explosives or narcotics, the research activities date back for more than one decade and consequently there are detection systems available, which are, for example, used for explosive detection in airports. The detection principle bases on the chemistry of these substances.

In this thesis, unique administrative data, a relevant time of follow-up and advanced statistical measures to handle confounding have been utilized in order to provide new and informative evidence on the effects of vocational rehabilitation programs on work participation outcomes in Germany. While re-affirming the important role of micro-level determinants, the present study provides an extensive example of the individual and fiscal effects that are possible through meaningful vocational rehabilitation measures. The analysis showed that the principal objective, namely, to improve participation in employment, was generally achieved. Contrary to the common misconception that “off-the-job training” is relatively ineffective, this thesis has provided an empirical example of the positive impact of the programs.

Computer graphics research strives to synthesize images of a high visual realism that are indistinguishable from real visual experiences. While modern image synthesis approaches enable to create digital images of astonishing complexity and beauty, processing resources remain a limiting factor. Here, rendering efficiency is a central challenge involving a trade-off between visual fidelity and interactivity. For that reason, there is still a fundamental difference between the perception of the physical world and computer-generated imagery. At the same time, advances in display technologies drive the development of novel display devices. The dynamic range, the pixel densities, and refresh rates are constantly increasing. Display systems enable a larger visual field to be addressed by covering a wider field-of-view, due to either their size or in the form of head-mounted devices. Currently, research prototypes are ranging from stereo and multi-view systems, head-mounted devices with adaptable lenses, up to retinal projection, and lightfield/holographic displays. Computer graphics has to keep step with, as driving these devices presents us with immense challenges, most of which are currently unsolved. Fortunately, the human visual system has certain limitations, which means that providing the highest possible visual quality is not always necessary. Visual input passes through the eye’s optics, is filtered, and is processed at higher level structures in the brain. Knowledge of these processes helps to design novel rendering approaches that allow the creation of images at a higher quality and within a reduced time-frame. This thesis presents the state-of-the-art research and models that exploit the limitations of perception in order to increase visual quality but also to reduce workload alike - a concept we call perception-driven rendering. This research results in several practical rendering approaches that allow some of the fundamental challenges of computer graphics to be tackled. By using different tracking hardware, display systems, and head-mounted devices, we show the potential of each of the presented systems. The capturing of specific processes of the human visual system can be improved by combining multiple measurements using machine learning techniques. Different sampling, filtering, and reconstruction techniques aid the visual quality of the synthesized images. An in-depth evaluation of the presented systems including benchmarks, comparative examination with image metrics as well as user studies and experiments demonstrated that the methods introduced are visually superior or on the same qualitative level as ground truth, whilst having a significantly reduced computational complexity.