Springer Theses Series

Colm Duffy's thesis explores stable lipoxin analogues' chemistry and biology. He synthesized a pyridine-containing LXA4 analogue in enantiomerically pure form and found that both epimers suppress key cytokines in inflammatory diseases, with the (R)-epimer being the most effective. He also developed a thiophene-containing analogue with notable biological activity, inspiring further research.

This book examines some of the most fundamental and outstanding questions in nanoscience from a theoretical computational perspective. It features interdisciplinary applications for chemistry, physics, and materials science.

In this thesis, Claudia Backes guides the reader through her multidisciplinary research into the non-covalent functionalization of carbon nanotubes in water. Although one of the most remarkable materials of the 21st century, carbon nanotubes often have limited application because of their intrinsically low solubility and polydispersity. The author shows that rational surfactant design is a powerful tool for chemists because it can unmask the key to solubilization and allow us to tailor nanotube surface and optical properties in a fully reversible fashion. Aspects of organic, physical and analytical chemistry, as well as colloidal sciences are covered in this outstanding work which brings us one step closer to exploiting this super-material to its full potential.

The thesis deals with averaging dynamics in a multiagent networked system, which is a main mechanism for diffusing the information over such networks. It arises in a wide range of applications in engineered physical networks (such as mobile communication and sensor networks), as well as social and economic networks. The thesis provides in depth study of stability and other phenomena characterizing the limiting behavior of both deterministic and random averaging dynamics. By developing new concepts, and using the tools from dynamic system theory and non-negative matrix theory, several novel fundamental results are rigorously developed. These contribute significantly to our understanding of averaging dynamics as well as to non-negative random matrix theory. The exposition, although highly rigorous and technical, is elegant and insightful, and accompanied with numerous illustrative examples, which makes this thesis work easily accessible to those just entering this field and will also be much appreciated by experts in the field.

This thesis describes one of the first measurements at the CERN LHC -- the world's largest and highest-energy particle collider. The CMS collision data is analyzed, and results in the first measurement of the inclusive b cross section using semileptonic decays at a center of mass energy of 7 TeV.

Atomistic simulations of metals under irradiation are indispensable for understanding damage processes at time- and length-scales beyond the reach of experiment. Previously, such simulations have largely ignored the effect of electronic excitations on the atomic dynamics, even though energy exchange between atoms and electrons can have significant effects on the extent and nature of radiation damage. This thesis presents the results of time-dependent tight-binding simulations of radiation damage, in which the evolution of a coupled system of energetic classical ions and quantum mechanical electrons is correctly described. The effects of electronic excitations in collision cascades and ion channeling are explored and a new model is presented, which makes possible the accurate reproduction of non-adiabatic electronic forces in large-scale classical molecular dynamics simulations of metals.

This book considers various approaches for surpassing the standard quantum limit for force measurements. It then proposes different experimental protocols for using optomechanical interactions to explore quantum behaviors of macroscopic mechanical objects.

This thesis presents an impressive summary of the potential to use passive seismic methods to monitor the sequestration of anthropogenic CO2 in geologic reservoirs. It brings together innovative research in two distinct areas – seismology and geomechanics – and involves both data analysis and numerical modelling. The data come from the Weyburn-Midale project, which is currently the largest Carbon Capture and Storage (CCS) project in the world. James Verdon’s results show how passive seismic monitoring can be used as an early warning system for fault reactivation and top seal failure, which may lead to the escape of CO2 at the surface.

Focusing on the application of X-ray Photon Correlation Spectroscopy (XPCS), this book explores the study of diffusion in solids at moderate temperatures. It highlights the selection of systems with high diffuse intensity and develops theoretical models to interpret the resulting data, providing valuable insights into the behavior of materials under specific conditions.

Zaozao Qiu shows in this thesis that transition metals can mediate or catalyze the cycloaddition or coupling reactions of carboryne with alkynes or alkenes to afford benzocarboranes, alkenylcarboranes or dihydrobenzocarboranes. These results represent powerful strategies to assemble useful complex molecules from very simple precursors in a single operation. Carboranes have many applications in medicine. However, their unique structures make derivatization difficult and the limited efficient synthetic methods to obtain functional carborane materials have restricted applications of carboranes within a narrow scope. This work breaks a new ground in metal-carboryne chemistry and will have a significant impact on synthetic, cluster and materials chemistry.

Bruce Yoder’s thesis outlines his investigation of the dissociative chemisorption of methane (CH 4 ) on a nickel single crystal. In this work Bruce uses a molecular beam and infrared laser techniques to prepare methane in excited rovibrational states. The excited methane molecules are aligned relative to the target nickel surface. Bruce describes the discovery and exploration of a previously unknown steric effect in the dissociation reaction between a vibrationally excited methane molecule and a nickel crystal. From these studies we see that methane molecules are up to twice as reactive when the vibration is aligned parallel rather than perpendicular to the surface. This discovery will help guide the development of detailed predictive models of methane chemisorption, which in turn may lead to better catalysts for the synthesis of several industrially relevant chemicals, including hydrogen fuel from natural gas.

There have been numerous computer-based simulation studies carried out on the subject of CO2 geo-sequestration. However, the amount of experimental data available in the literature on this topic, especially with regards to multiphase flow characteristics of fluid-rock systems during such processes, is very limited. This research was carried out with the aim of providing a better understanding of the multiphase fluid flow characteristics of fluid-rock systems during the geo-sequestration process. The ultimate goal of this research was to experimentally evaluate the change in a number of multiphase flow characteristics of the system over time caused by the potential chemical and physical/mechanical processes occurring during deep CO2 disposal. In order to achieve this goal the effects of cyclic/alternating CO2-brine flooding, flow direction, existence of residual hydrocarbon (natural gas) and change in the reservoir stress field on the system’s multiphase flow behaviour were investigated. Until completion of this study there were no experimental data published in the literature addressing the above mentioned issues and the results obtained, and published within this thesis were the first of their kind.

This thesis is remarkable for the wide range of the techniques and observations used and for its insights, which cross several disciplines. It begins by solving a famous puzzle of the ancient world, which is what was responsible for the tsunami that destroyed settlements in the eastern Mediterranean in 365 AD. By radiocarbon dating of preserved marine organisms, Shaw demonstrates that the whole of western Crete was lifted out of the sea by up to 10 meters in a massive earthquake at that time, which occured on a previously unknown fault. The author shows that the resulting tsunami would have the characteristics described by ancient writers, and uses modern GPS measurements and coastline geomorphology to show that the strain build-up near Crete requires such a tsunami-earthquake about every 6.000 years - a major insight into Mediterranean tsunami hazard. A detailed seismological study of earthquakes in the Cretan arc over the last 50 years reveals other important features of its behaviour that were previously unknown. Finally, she provides fundamental insights into the limitations of radiocarbon dating marine organisms, relating to how they secrete carbon into their skeletons. The thesis resulted in three major papers in top journals.

This research addresses delay effects in nonlinear systems, which are ubiquitous in various fields of physics, chemistry, biology, engineering, and even in social and economic systems. They may arise as a result of processing times or due to the finite propagation speed of information between the constituents of a complex system. Time delay has two complementary, counterintuitive and almost contradictory facets. On the one hand, delay is able to induce instabilities, bifurcations of periodic and more complicated orbits, multi-stability and chaotic motion. On the other hand, it can suppress instabilities, stabilize unstable stationary or periodic states and may control complex chaotic dynamics. This thesis deals with both aspects, and presents novel fundamental results on the controllability of nonlinear dynamics by time-delayed feedback, as well as applications to lasers, hybrid-mechanical systems, and coupled neural systems.

The thesis work was in two major parts: development and testing of a new approach to detecting and tracking tropical cyclones in climate models; and application of an extreme value statistical approach to enable assessment of changes in weather extremes from climate models. The tracking algorithm applied a creative phase-space approach to differentiate between modeled tropical cyclones and their mid-latitude cousins. A feature here was the careful attention to sensitivity to choice of selection parameters, which is considerable. The major finding was that the changes over time were relatively insensitive to these details. This new approach will improve and add confidence to future assessments of climate impacts on hurricanes. The extremes approach utilized the Generalized Pareto Distribution (one of the standard approaches to statistics of extremes) applied to present and future hurricane distributions as modeled by a regional climate model, then applied the changes to current observations to extract the changes in the extremes. Since climate models cannot resolve these extremes directly, this provides an excellent method of determining weather extremes in general. This is of considerable societal importance as we are most vulnerable to such extremes and knowledge of their changes enables improved planning and adaptation strategies.

With the aim of providing a deeper insight into possible mechanisms of biological self-organization, this thesis presents new approaches to describe the process of self-assembly and the impact of spatial organization on the function of membrane proteins, from a statistical physics point of view. It focuses on three important scenarios: the assembly of membrane proteins, the collective response of mechanosensitive channels and the function of the twin arginine translocation (Tat) system. Using methods from equilibrium and non-equilibrium statistical mechanics, general conclusions were drawn that demonstrate the importance of the protein-protein interactions. Namely, in the first part a general aggregation dynamics model is formulated, and used to show that fragmentation crucially affects the efficiency of the self-assembly process of proteins. In the second part, by mapping the membrane-mediated forces into a simplified many-body system, the dynamic and equilibrium behaviour of interacting mechanosensitive channels is derived, showing that protein agglomeration strongly impacts its desired function. The final part develops a model that incorporates both the agglomeration and transport function of the Tat system, thereby providing a comprehensive description of this self-organizing process.

Carola Vogel’s PhD thesis focuses on the synthesis, and structural and spectroscopic characterization of the first high valent iron nitride complexes. In her interdisciplinary and collaborative research Carola also describes the reactivity studies of a unique iron (V) nitride complex with water. These studies show that quantitative yields of ammonia are given at ambient conditions. High valent iron nitride and oxo species have been proposed as key intermediates in many bio-catalytic transformations, but until now these species have proven exceedingly challenging to isolate and study. Iron complexes in high oxidation states can thus serve as models for iron-containing enzymes to help us understand biological systems or aid our development of more efficient industrial catalysts.

The research presented in this book explores innovative designs and applications for particle accelerators, promising to transform the field. It offers groundbreaking findings that will significantly enhance future studies in electron beam acceleration, highlighting its potential impact on advancing scientific research and technology.

This thesis details the significant progress made in improving the performance of organic transistors and the network conductivity of carbon nanotubes. The first section investigates organic semiconductor nucleation and growth on the most common dielectric surface used to fabricate organic thin film transistors. The nucleation and growth of the semiconductor was determined to be a critical factor affecting the device performance. Excellent dielectric modification layers, which promote desirable semiconductor growth leading to high conductivity were identified, and a technologically relevant deposition technique was developed to fabricate high quality dielectric modification layers over large areas. This may represent an important step towards the realization of large area organic circuity. In the final section, lessons learned from studying organic semiconductor nucleation and growth were utilized to improve the conductivity of carbon nanotube networks. Selective nucleation of materials at the junctions between nanotubes in the network significantly decreased the network's sheet resistance. The resulting networks may be promising candidates for transparent electrodes with a variety of optoelectronic applications.

The production of heavy quarks in high-energy experiments offers a rich field to study, both experimentally and theoretically. Due to the additional quark mass, the description of these processes in the framework of perturbative QCD is much more demanding than it is for those involving only massless partons. In the last two decades, a large amount of precision data has been collected by the deep inelastic HERA experiment. In order to make full use of these data, a more precise theoretical description of charm quark production in deep inelastic scattering is needed. This work deals with the first calculation of fixed moments of the NNLO heavy flavor corrections to the proton structure function F2 in the limit of a small charm-quark mass. The correct treatment of these terms will allow not only a more precise analysis of the HERA data, but starting from there also a more precise determination of the parton distribution functions and the strong coupling constant, which is an essential input for LHC physics. The complexity of this calculation requires the application and development of technical and mathematical methods, which are also explained here in detail.