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Fast nuclei are ionizing radiation which can cause deleterious effects to irradiated cells. The modelling of the interactions of such ions with matter and the related effects are very important to physics, radiobiology, medicine and space science and technology. A powerful method to study the interactions of ionizing radiation with biological systems was developed in the field of microdosimetry. Microdosimetry spectra characterize the energy deposition to objects of cellular size, i.e., a few micrometers.
In the present thesis the interaction of ions with tissue-like media was investigated using the Monte Carlo model for Heavy-Ion Therapy (MCHIT) developed at the Frankfurt Institute for Advanced Studies. MCHIT is a Geant4-based application intended to benchmark the physical models of Geant4 and investigate the physical properties of therapeutic ion beams. We have implemented new features in MCHIT in order to calculate microdosimetric quantities characterizing the radiation fields of accelerated nucleons and nuclei. The results of our Monte Carlo simulations were compared with recent experimental microdosimetry data.
In addition to microdosimetry calculations with MCHIT, we also investigated the biological properties of ion beams, e.g. their relative biological effectiveness (RBE), by means of the modified Microdosimetric-Kinetic model (MKM). The MKM uses microdosimetry spectra in describing cell response to radiation. MCHIT+MKM allowed us to study the physical and biological properties of ion beams. The main results of the thesis are as follows:
MCHIT is able to describe the spatial distribution of the physical dose in tissue-like media and microdosimetry spectra for ions with energies relevant to space research and ion-beam cancer therapy; MCHIT+MKM predicts a reduction of the biological effectiveness of ions propagating in extended medium due to nuclear fragmentation reactions; We predicted favourable biological dose-depth profiles for monoenergetic helium and lithium beams similar to the one for carbon beam. Well-adjusted biological dose distributions for H-1, He-4, C-12 and O-16 with a very flat spread-out Bragg peak (SOBP) plateau were calculated with MCHIT+MKM; MCHIT+MKM predicts less damage to healthy tissues in the entrance channel for SOBP He-4 and C-12 beams compared to H-1 and O-16 ones. No definitive advantages for oxygen ions with respect to carbon were found.
The subject of this thesis is the experimental investigation of the neutron-capture cross sections of the neutron-rich, short-lived boron isotopes 13B and 14B, as they are thought to influence the rapid neutron-capture process (r process) nucleosynthesis in a neutrino-driven wind scenario.
The 13;14B(n,g)14;15B reactions were studied in inverse kinematics via Coulomb dissociation at the LAND/R3B setup (Reactions with Relativistic Radioactive Beams). A radioactive beam of 14;15B was produced via in-flight fragmentation and directed onto a lead-target at about 500 AMeV. The neutron breakup of the projectile within the electromagnetic field of the target nucleus was investigated in a kinematically complete measurement. All outgoing reaction products were detected and analyzed in order to reconstruct the excitation energy.
The differential Coulomb dissociation cross sections as a function of the excitation energy were obtained and first experimental constraints on the photoabsorption and the neutron-capture cross sections were deduced. The results were compared to theoretical approximations of the cross sections in question. The Coulomb dissociation cross section of 15B into 14B(g.s.) + n was determined to be s(15B;14B(g:s:)+n) CD = 81(8stat)(10syst) mb ; while the Coulomb dissociation cross section of 14B into a neutron and 13B in its ground state was found to be s(14B;13B(g:s:)+n) CD = 281(25stat)(43syst) mb: Furthermore, new information on the nuclear structure of 14B were achieved, as the spectral shape of the differential Coulomb dissociation cross section indicates a halolike structure of the nucleus.
Additionally, the Coulomb dissociation of 11Be was investigated and compared to previous measurements in order to verify the present analysis. The corresponding Coulomb dissociation cross section of 11Be into 10Be(g.s.) + n was found to be 450(40stat)(54syst ) mb, which is in good agreement with the results of Palit et al.
The PANDA experiment at FAIR will perform world class physics studies using high-intensity cooled antiproton beams with momenta between 1.5 and 15 GeV/c. A rich physics program requires very good particle identification (PID). Charged hadron PID for the barrel section of the target spectrometer has to cover the angular range of 22-140° and separate pions from kaons for momenta up to 3.5 GeV/c with a separation power of at least 3 standard deviations. The system that will provide it has to be thin and operate in a strong magnetic field. A ring imaging Cherenkov detector using the DIRC principle meets those requirements. The design of the PANDA Barrel DIRC is based on the successful BABAR DIRC counter with several important changes to improve the performance and optimize the costs. The design options are being studied in detailed Monte Carlo simulation, and implemented in increasingly complex system prototypes and tested in particle beams. Before building the full system prototypes the radiator bars and lenses are measured on the test benches. The performance of the DIRC prototype was quantified in terms of the single photon Cherenkov angle resolution and the photon yield. Results for two full system prototypes will be presented. The prototype in 2011 aimed at investigating the full size expansion volume. It was found that the resolution for this configuration is at the level of in good agreement with ray tracing simulation results. A more complex prototype, tested in 2012, provided the first experience with a compact fused silica prism expansion volume, a wide radiator plate, and several advanced lens options for the focusing system. The performance of the baseline configuration of the prototype with a standard lens and an air gap met the requirements for the PANDA PID for most of the polar angle range but failed at polar angles around 90° due to photon loss at the air gap. Measurements with a prototype high-refractive index compound lens without an air gap at a polar angle of 128° beam angle showed a good resolution of σΘC = 11.8 ± 0.7 mrad and a high photon yield of Nph = 26.1 ± 0.4. Even at polar angles close to 90° the photon yield with this lens exceeded 15 detected photons per particle, meeting the PANDA Barrel DIRC PID requirements for the entire phase space and demonstrating that the compact focusing DIRC is a very promising option for PANDA.
Das Schwerionenkollisionen Programm der Beschleuniger RHIC und LHC gibt Hinweise auf einen neuen Zustand hadronischer Materie --- das Quark-Gluon Plasma. Dieses zeichnet sich durch eine zumindest partielle Aufhebung des confinements aus, welches besagt, dass keine freien Quarks beochtbar sind.
Aus einer Beschreibung der experimentellen Daten mit relativistischer Hydrodynamik folgen weitere Eigenschaften. So geht das in einer Schwerionenkollision erzeugte Quark-Gluon Plasma nach sehr kurzer Zeit, etwa 1 fm/c, in ein zumindest lokales thermisches Gleichgewicht über. Durch die Lorentzkontraktion der beiden Schwerionen erwartet man, dass der Zustand direkt nach der Kollision durch eine Impulsanisotropie in der transversal-longitudinalen Ebene bestimmt wird. Somit setzt das Erreichen eines thermischen Gleichgewichts zunächst eine Isotropisierung voraus. Bisherige Studien haben gezeigt, dass gluonische Moden bei dieser Isotropisierung durch Verursachung einer chromo-Weibel Instabilität eine entscheidende Rolle spielen.
Weiterhin verhält sich das Quark-Gluon Plasma wie eine fast perfekte Flüssigkeit. Eine Berücksichtigung dissipativer Terme in der hydrodynamischen Beschreibung erfordert das Hinzufügen weiterer Terme zu den entsprechenden Bewegungsgleichungen. Diese sind proportional zu Transportkoeffizienten, welche durch die zugrunde liegende mikroskopische Theorie festgelegt sind.
Diese Theorie ist Quantenchromodynamik. Sie beschreibt die starke Wechselwirkung der Quarks und Gluonen und ist ein fundamentaler Baustein des Standardmodells der Teilchenphysik. Da im Regelfall Prozesse der starken Wechselwirkung nichtperturbativ sind, beschreiben wir QCD unter Verwendung einer Gitterregularisierung. Diese beruht auf einer Diskretisierung der vierdimensionalen Euklidischen Raumzeit durch einen Hyperkubus mit periodischen Randbedingungen und ermöglicht ein Lösen der QCD mit numerischen Methoden. Allerdings ist die Anwendung der Gittereichtheorie auf Systeme im thermischen Gleichgewicht beschränkt und kann somit keine Prozesse beschreiben, die auf Echtzeit basieren.
Transportkoeffizienten entsprechen Proportionalitätskoeffizienten, die die Relaxation einer Flüssigkeit oder eben eines Quark-Gluon Plasmas von einer kleinen Störung beschreiben. Damit sind sie unmittelbar mit der Zeit verknüpft. Über Kubo-Formeln lassen sie sich jedoch mit Gleichgewichtserwartungswerten retardierter Korrelatoren verknüpfen und werden so in Gitter QCD zugänglich.
In der vorliegenden Dissertation berechnen wir den Transportkoeffizienten κ in Gittereichtheorie für das Yang-Mills Plasma. Dabei nutzen wir aus, dass dieser Transportkoeffizient eine triviale analytische Fortsetzung vom retardierten zum Euklidischen Korrelator besitzt, welcher direkt in Gittereichtheorie zugänglich ist. Es ist die erste nichtperturbative Berechnung eines Transportkoeffizienten in QCD ohne weitere Annahmen, wie die Maximum Entropie Methode oder Ansätze, zu treffen.
The nature of spontaneous brain activity during wakefulness and sleep: a complex systems approach
(2014)
In this thesis we study the organization of spontaneous brain activity during wakefulness and all stages of human non-rapid eye movement sleep using an approach based on developments and tools from the theory of complex systems. After a brief introduction to sleep physiology and different theoretical models of consciousness, we study how the organization of cortical and sub-cortical interactions is modified during the sleep cycle. Our results, obtained by modeling global brain activity as a complex functional interaction network, show that the capacity of the human brain to integrate different segregated functional modules is diminished during deep sleep, in line with an informationintegration account of consciousness. We then show that integration is impaired not only across space but also in the temporal domain, by assesing the emergence of long-range temporal correlations in brain activity and how they are modified during sleep. We propose an encompassing explanation for this observation, namely, that the brain operatsat different dynamical regimes during different states of consciousness. Finally, we gather massive amounts of data from different collaborative projects and apply machine learning techniques to reveal that the \resting state" cannot be considered as a pure brain state and is in fact a mixture containing different levels of conscious awareness. This last result has deep implications for future attempts to develop a discovery science of brain function both in health and disease.
Cryo-electron tomography (CET) is a unique technique to visualize biological objects under near-to-native conditions at near-atomic resolution. CET provides three-dimensional (3D) snapshots of the cellular proteome, in which the spatial relations between macromolecular complexes in their near native cellular context can be explored. Due to the limitation of the electron dose applicable on biological samples, the achievable resolution of a tomogram is restricted to a few nanometers, higher resolution can be achieved by averaging of structures occurring in multiples. For this purpose, computational techniques such as template matching, sub-tomogram averaging and classification are essential for a meaningful processing of CET data.
This thesis introduces the techniques of template matching and sub-tomogram averaging and their applications on real biological data sets. Subsequently, the problem of reference bias, which restricts the applicability of those techniques, is addressed. Two methods that estimate the reference bias in Fourier and real space are demonstrated. The real space method, which we have named the “M-free” score, provides a reliable estimation of the reference bias, which gives access to the reliability of the template matching or sub-tomogram averaging process. Thus, the “M-free” score makes those approaches more applicable to structural biology. Furthermore, a classification algorithm based on Neural Networks (NN) called “KerDenSOM3D” is introduced, which is implemented in 3D and compensates for the missing-wedge. This approach helps extracting different structural states of macromolecular complexes or increasing the class purity of data sets by eliminating outliers. A comprehensive comparison with other classification methods shows superior performance of KerDenSOM3D.
Der Radiofrequenzquadrupol (RFQ) wird typischerweise als erstes beschleunigendes Element in Beschleunigeranlagen eingesetzt. Das elektrische Quadrupolfeld ermöglicht die gleichzeitige Fokussierung und Beschleunigung des Ionenstrahls. Zudem ist der RFQ in der Lage den Gleichstromstrahl von der Ionenquelle zu Teilchenpaketen (Bunche) zu formen, die von den nachfolgenden Driftröhrenbeschleunigern benötigt werden. Ziel der vorliegenden Arbeit war die Untersuchung zur Realisierbarkeit eines 325 MHz 4-rod RFQ Beschleunigers. Die Frequenz von 325 MHz stellt eine ungewöhnlich hohe Betriebsfrequenz für die 4-rod Struktur dar und wird z.B. für den Protonenlinac des FAIR Projektes benötigt. Ein Problem hierbei war, dass durch die bauartbedingten unsymmetrischen Elektrodenaufhängung und der hohen Frequenz ein, das Quadrupolfeld überlagerndes, Dipolfeld erzeugt wird. Dieses störende Feld kann z.B. zu einem Versatz der Strahlachse führen. Hierzu wurde die 4-rod Struktur in Simulationen grundlegend auf Einflüsse von verschiedenen Parametern auf die Resonanzfrequenz und das Dipolfeld untersucht. Es wurden Lösungsstrategien erarbeitet das Diopolfeld zu kompensieren und auf einen Prototypen angewendet. Zudem wurde das Verhalten höherer Schwingungsmoden dieser Struktur simuliert. In diesem Rahmen wurden auch Simulationen zu Randfeldern zwischen den 4-rod Elektroden und der Tankwand untersucht, um nachteilige Effekte für die Strahlqualität auszuschließen. Basierend auf den Simulationsergebnissen wurde ein Prototyp angefertigt. Dieser Prototyp wurde zur Demonstration der Betriebseigenschaften mit Leistungen bis 40 kW getestet. Hierbei wurde die Elektrodenspannung mittels Gammaspektroskopie bestimmt und daraus die Shuntimpedanz berechnet. Diese Werte wurden mit anderen Methoden der Shuntimpedanzbes- timmung verglichen. Außerdem wurden alternative RFQ Resonatorkonzepte ebenfalls auf ihre Realisierbarkeit für den Protonenlinac untersucht. Die Einflüsse verschiedener Parameter auf die Betriebsfrequenz, die Möglichkeiten des Frequenztunings und der Einstellung der longitudinalen Spannungsverteilung gefertigter Modelle wurden in einer Diskussion gegenübergestellt.
The present work deals with the integration of variable renewable energy sources, wind and solar energy into the European and US power grid. In contrast to other networks, such as the gas supply mains, the electricity network is practically not able to store energy. Generation and consumption therefore always have tobe balanced. Currently, the load curve is viewed as a rigid boundary condition, which must be followed by the generation system. The basic idea of the approach followed here is that weather-dependent generation causes a shift of focus of the electricity supply. At high shares of wind and solar generation, the role of the rigid boundary condition falls to the residual load, that is, the remaining load after subtraction of renewable generation. The goal is to include the weather dependence as well as the load curve in the design of the future electricity supply.
After a brief introduction, the present work first turns to the underlying weather-, generation and load data, which form the starting point of the analysis. In addition, some basic concepts of energy economics are discussed, which are needed in the following.
In the main part of the thesis, several algorithms are developed to determine the load flow in a network with a high share of wind and solar energy and to determine the backup supply needed at the same time. Minimization of the energy needed from controllable power plants, the capacity variable power plants, and the capacity of storing serve as guiding principles. In addition, the optimization problem of grid extensions is considered. It is shown that it can be formulated as a convex optimization problem. It turns out that with an optimized, international transmission network which is about four times the currently available transmission capacity, much of the potential savings in backup energy (about 40%) in Europe can be reached. In contrast, a twelvefold increase the transmission capacity would be necessary for a complete implementation of all possible savings in dispatchable power plants.
The reduction of the dispatchable generation capacity and storage capacity, however, presents a greater challenge. Due to correlations in the generation of time series of individual countries, it may be reduced only with difficulty, and by only about 30%.
In the following, the influence of the relative share of wind and solar energy is illuminated and examined the interplay with the line capacitance. A stronger transmission network tends to lead to a higher proportion of wind energy being better integrated. With increasing line capacity, the optimal mix in Europe therefore shifts from about 70% to 80% wind. Similar analyses are carried out for the US with comparable results.
In addition, the cost of the overall system can be reduced. It is interesting at this point that the advantages for the network integration may outweigh higher production costs of individual technologies, so that it is more favourable from the viewpoint of the entire system to use the more expensive technologies.
Finally, attention is given to the flexibility of the dispatchable power plants. Starting from a Fourier-like decomposition of the load curve as it was a few years ago, when hardly renewable generation capacity was present, capacities of different flexibility classes of dispatchable power plant are calculated. For this purpose, it is assumed that the power plant park is able to follow the load curve without significant surplusses or deficits. From this examination, it is derived what capacity must at least be available without having to resort to a detailed database of existing power plants.
Assuming a strong European cooperation, with a stronger international transmission network, the dispatchable power capacity can be significantly reduced while maintaining security of supply and generating relatively small surplusses in dispatchable power plants.
The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe2As2 and CaFe2As2 under the application of external pressure. BaFe2As2 and CaFe2As2 belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe2As2 and CaFe2As2. In the case of BaFe2As2, an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the critical pressure of the phase transition by an order of magnitude, in agreement with the experimental findings. The in-plane pressure application did not result in transition to the non-magnetic tetragonal phase and instead, rotation of the magnetic order direction could be observed. This is discussed in the context of Ginzburg-Landau theory. We have also found that the magnetostructural phase transition is accompanied by a change in the Fermi surface topology, whereby the hole cylinders centered around the Gamma point disappear, restricting the possible Cooper pair scattering channels in the tetragonal phase. Our calculations also permit us to estimate the bulk moduli and the orthorhombic elastic constants of BaFe2As2 and CaFe2As2.
To study the electronic structure in systems with broken translational symmetry, such as doped iron based superconductors, it is necessary to develop a method to unfold the complicated bandstructures arising from the supercell calculations. In this thesis we present the unfolding method based on group theoretical techniques. We achieve the unfolding by employing induced irreducible representations of space groups. The unique feature of our method is that it treats the point group operations on an equal footing with the translations. This permits us to unfold the bandstructures beyond the limit of translation symmetry and also formulate the tight-binding models of reduced dimensionality if certain conditions are met. Inclusion of point group operations in the unfolding formalism allows us to reach important conclusions about the two versus one iron picture in iron based superconductors.
And finally, we present the results of ab-initio structure prediction in the cases of giant volume collapse in MnS2 and alkaline doped picene. In the case of MnS2, a previously unobserved high pressure arsenopyrite structure of MnS2 is predicted and stability regions for the two competing metastable phases under pressure are determined. In the case of alkaline doped picene, crystal structures with different levels of doping were predicted and used to study the role of electronic correlations.
The subatomic world is governed by the strong interactions of quarks and gluons, described by Quantum Chromodynamics (QCD). Quarks experience confinement into colour-less objects, i.e. they can not be observed as free particles. Under extreme conditions such as high temperature or high density, this constraint softens and a transition to a phase where quarks and gluons are quasi-free particles (Quark-Gluon-Plasma) can occur. This environment resembles the conditions prevailing during the early stages of the universe shortly after the Big Bang.
The phase diagram of QCD is under investigation in current and future collider experiments, for example at the Large Hadron Collider (LHC) or at the Facility for Antiproton and Ion Research (FAIR). Due to the strength of the strong interactions in the energy regime of interest, analytic methods can not be applied rigorously. The only tool to study QCD from first principles is given by simulations of its discretised version, Lattice QCD (LQCD).
These simulations are in the high-performance computing area, hence, the numerical aspects of LQCD are a vital part in this field of research. In recent years, Graphic Processing Units (GPUs) have been incorporated in these simulations as they are a standard tool for general purpose calculations today.
In the course of this thesis, the LQCD application cl2qcd has been developed, which allows for simulations on GPUs as well as on traditional CPUs, as it is based on OpenCL. cl2qcd constitutes the first application for Wilson type fermions in OpenCL.
It provides excellent performance and has been applied in physics studies presented in this thesis. The investigation of the QCD phase diagram is hampered by the notorious sign-problem, which restricts current simulation algorithms to small values of the chemical potential.
Theoretically, studying unphysical parameter ranges allows for constraints on the phase diagram. Of utmost importance is the clarification of the order of the finite temperature transition in the Nf=2 chiral limit at zero chemical potential. It is not known if it is of first or second order. To this end, simulations utilising Twisted Mass Wilson fermions aiming at the chiral limit are presented in this thesis.
Another possibility is the investigation of QCD at purely imaginary chemical potential. In this region, QCD is known to posses a rich phase structure, which can be used to constrain the phase diagram of QCD at real chemical potential and to clarify the nature of the Nf=2 chiral limit. This phase structure is studied within this thesis, in particular the nature of the Roberge-Weiss endpoint is mapped out using Wilson fermions.