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Within this thesis, the mechanical integration of the Micro Vertex Detector (MVD) of the Compressed Baryonic Matter (CBM) experiment is developed. The CBM experiment, which is being set up at the future FAIR facility, aims to investigate the phase diagram of strongly interacting matter in the regime of high net-baryon densities and moderate temperatures. Heavy-ion collisions at beam energies in the range of 2 to 45 AGeV, complemented by results from elementary reactions, will allow access to these conditions. The experiments conducted at LHC (CERN, Switzerland) and at RHIC (BNL, USA = does not apply within the Beam Energy Scan program) so far focus on the investigation of the phase diagram in the regime of high temperatures and vanishing net-baryon densities. The high beam intensities provided by FAIR will enable CBM to focus its experimental program on systematical studies of rare particles. Among other particle species, open charm-carrying particles are one of the most promising observables to investigate the medium created in heavy-ion collisions since their charm quarks are exposed to the medium and traverse its whole evolution. The fact that the decay particles of these rare observables are also produced abundantly in direct processes in heavy-ion collisions results in a huge combinatorial background which attributes specific requirements to the detector systems. The call for a high interaction rate leads to a cutting-edge detector system which provides an excellent spatial resolution, thin detector stations and the capability to cope with the induced radiation as well as the high rate of traversing particles and the resulting track density. The required demands are to be implemented by the MVD which will be equipped with four planar stations positioned at 50, 100, 150 and 200 mm downstream the target. The geometrical acceptance, which has to be covered with charge-sensitive material, is defined according to the requirements of CBM in the polar angle range of [2.5°; 25°]. The MVD stations have to contribute as little as possible to the overall material budget. The expected beam intensity and the vicinity close to the target require silicon detectors that provide a hardness against non-ionizing radiation of more than 10^13 n_eq/cm² and against ionizing radiation of more than 1 Mrad. In addition, the read-out time of the sensors has to be as short as possible to avoid potential ambiguities in the particle tracking caused by the pile-up of hits having emerged from different collisions. For the time being, Monolithic Active Pixel Sensors (MAPS) offer the optimal choice of technology required to address the physics program of CBM with respect to the spectroscopy of open charm and di-electrons. The geometrical properties of these sensors define the layout of the detector. To limit the multiple scattering of the produced particles inside the geometrical acceptance, the sensors and the MVD have to operate in a moderate vacuum. The sensors are thinned down to a thickness of 50 µm and, to achieve a maximum polar angle coverage, they are glued onto both sides of dedicated thin carriers. These carriers, which are made of highly thermally conductive materials such as CVD diamond or encapsulated TPG, allow efficient extraction of the power produced in the sensors. This enables their operation at temperatures well below 0 °C as suggested by corresponding radiation hardness studies. Dedicated actively cooled aluminum-based heat sinks are positioned outside of the acceptance to dissipate the heat produced by the sensors and the front-end electronics. The design of the MVD, including the realistic thicknesses of the integrated materials, has been developed and refined in the context of this thesis. It has been transformed into a unique software model which is used to simulate and further optimize the mechanical and thermal properties of the MVD, as well as in sophisticated physics simulations. The model allowed evaluation of the material budget of each individual MVD station in its geometrical acceptance. The calculated averaged material budget values stay well below the material budget target values demanded by the physics cases. The thermal management of the MVD has been simulated on the level of a quadrant of each MVD station – four identically constructed quadrants are forming an MVD station – taking into account material properties of the sensors, the glue and the sensor carrier. The temperature gradients across the pixels of a given sensor area in the direction of the rows and columns were found to be in an acceptable range of below 5 K. A temperature difference between the thermal interface area and the maximum sensor temperature of dT = 5 K on the first and a value of dT = 40 K on the fourth MVD station has been thermally simulated assuming a sensor power dissipation of 0.35 W/cm², highlighting the need to optimize the thermal interface between the involved materials as well as the power dissipation of the sensors. The feasibility of several key aspects required for the construction phase of the MVD has been investigated within the MVD Prototype project. The construction of the MVD Prototype allowed evaluation, testing and validation of the handling and the double-sided integration of ultra-thin sensors – the required working steps for their integration have been specified, evaluated and successfully established – as well as their operation in the laboratory and during a concluding in-beam test using high-energetic pions provided by the CERN-SPS. The thermal characterization of the MVD Prototype during its operation – in a temperature range from [5 °C; 25 °C], not in vacuum – confirmed the corresponding thermal simulations conducted during its design phase and substantiated the results of the thermal simulations for the design of the MVD. The aim of a material budget value of only x/X_0 ~ 0.3% for the MVD Prototype has been accomplished. Analyzing the in-beam data, the nominal sensor performance parameters were successfully reproduced, demonstrating that the proposed integration process does not impair the sensors’ performance. Moreover, no evidence of potential impact on the sensors’ performance arising from mechanical weaknesses of the MVD Prototype mechanics has been found within the analyzed data. Based on the MVD Prototype and the simulations of the material budget as well as the thermal management, this thesis evaluated the work packages, procedures and quality assurance parameters needed to set up the starting version of the MVD and addressed open questions as well as critical procedures to be studied prior to the production phase of the detector, emphasizing the evaluation of the cooling concept in vacuum and the integration of sensors in ladder structures on both sides of the quadrants of the MVD stations.
Nanotechnology is a rapidly developing branch of science, which is focused on the study of phenomena at the nanometer scale, in particular related to the possibilities of matter manipulation. One of the main goals of nanotechnology is the development of controlled, reproducible, and industrially transposable nanostructured materials.
The conventional technique of thin-film growth by deposition of atoms, small atomic clusters and molecules on surfaces is the general method, which is often used in nanotechnology for production of new materials. Recent experiments show, that patterns with different morphology can be formed in the course of nanoparticles deposition process on a surface. In this context, predicting of the final architecture of the growing materials is a fundamental problem worth studying.
Another factor, which plays an important role in industrial applications of new materials, is the question of post-growth stability of deposited structures. The understanding of the post-growth relaxation processes would give a possibility to estimate the lifetime of the deposited material depending on the conditions at which the material was fabricated. Controllable post-growth manipulations with the architecture of deposited structures opens new path for engineering of nanostructured materials.
The task of this thesis is to advance understanding mechanisms of formation and post-growth evolution of nanostructured materials fabricated by atomic clusters deposition on a surface. In order to achieve this goal the following main problems were addressed:
1. The properties of isolated clusters can significantly differ from those of analogous clusters occurring on a solid surface. The difference is caused by the interaction between the cluster and the solid. Therefore, the understanding of structural and dynamical properties of an atomic cluster on a surface is a topic of intense interest from the scientific and technological point of view. In the thesis, stability, energy, and geometry of an atomic cluster on a solid surface were studied using a liquid drop approach which takes into account the cluster-solid interaction. Geometries of the deposited clusters are compared with those of isolated clusters and the differences are discussed.
2. The formation scenarios of patterns on a surface in the course of the process of cluster deposition depend strongly on the dynamics of deposited clusters. Therefore, an important step towards predicting pattern morphology is to study dynamics of a single cluster on a surface. The process of cluster diffusion on a surface was modeled with the use of classical molecular dynamics technique, and the diffusion coefficients for the silver nanoclusters were obtained from the analysis of trajectories of the clusters. The dependence of the diffusion coefficient on the system’s temperature and cluster-surface interaction was established. The results of the calculations are compared with the available experimental results for the diffusion coefficient of silver clusters on graphite surface.
3. The methods of classical molecular dynamics cannot be used for modeling the self-assembly processes of atomic clusters on a surface, because these processes occur on the minutes timescale, what would require an unachievable computer resource for the simulation. Based on the results of molecular dynamics simulations for a single cluster on a surface a Monte-Carlo based approach has been developed to describe the dynamics of the self-assembly of nanoparticles on a surface. This method accounts for the free particle diffusion on a surface, aggregation into islands and detachment from these islands. The developed method is allowed to study pattern formation of structures up to thousands nm, as well as the stability of these structures. Developed method was implemented in MBN Explorer computer package.
4. The process of the pattern formation on a surface was modeled for several different scenarios. Based on the analysis of results of simulations was suggested a criterion, which can be used to distinguish between different patterns formed on a surface, for example: between fractals or compact islands.This criteria can be used to predict the final morphology of a growing structure.
5. The post-growth evolution of patterns on a surface was also analyzed. In particular, attention in the thesis is payed to a systematical theoretical analysis of the post-growth processes occurring in nanofractals on a surface. The time evolution of fractal morphology in the course of the post-growth relaxation was analyzed, the results of these calculations were compared with experimental data available for the post-growth relaxation of silver cluster fractals on graphite substrate.
All the aforementioned problems are discussed in details in the thesis.
As its fundamental function, the brain processes and transmits information using populations of interconnected nerve cells alias neurons. The communication between these neurons occurs via discrete electric impulses called spikes. A core challenge in neuroscience has been to quantify how much information about relevant stimuli or signals a neuron transports in its spike sequences, or spike trains. The recently introduced correlation method allows to determine this so-called mutual information in terms of a neuron’s temporal spike correlations under certain stationarity assumptions. Based on the correlation method, I address several open questions regarding neural information encoding in the cortex.
In the first part (chapter 2), I investigate the role of temporal spike correlations for neural information transmission. Temporal correlations in neuronal spike trains diminish independence in the information that is transmitted by the different spikes and hence introduce redundancy to stimulus encoding. However, exact methods to describe how such spike correlations impact information transmission quantitatively have been lacking. Here, I provide a general measure for the information carried by spike trains of neurons with correlated rate modulations only, neglecting other spike correlations, and use it to investigate the effect of rate correlations on encoding redundancy. I derive it analytically by calculating the mutual information between a time correlated, rate-modulating signal and the resulting spikes of Poisson neurons. Whereas this information is determined by spike autocorrelations only, the redundancy in information encoding due to rate correlations depends on both the distribution and the autocorrelation of the rate histogram. I further demonstrate that, at very small signal strengths, the information carried by rate correlated spikes becomes identical to that of independent spikes, in effect measuring the rate modulation depth. In contrast, a vanishing signal correlation time maximizes information transmission but does not generally yield the information of independent spikes.
In the second part (chapter 3), I analyze the information transmission capabilities of two particular schemes of encoding stimuli in the synaptic inputs using integrate-and-fire neuron models. Specifically, I calculate the exact information contained in spike trains about signals which modulate either the mean or the variance of the somatic currents in neurons, as is observed experimentally. I show that the information content about mean modulating signals is generally substantially larger than about variance modulating signals for biological parameters. This result provides evidence, by means of exact calculations of the mutual information, against the potential benefit of variance encoding that had been suggested previously.
Another analysis reveals that higher information transmission is generally associated with a larger proportion of nonlinear signal encoding. Moreover, I show that a combination of signal-dependent mean and variance modulations of the input current can synergistically benefit information transmission through a nonlinear coupling of both channels. On a more general level, I identify what was previously considered an upper bound as the exact, full mutual information. Furthermore, by analyzing the statistics of the spike train Fourier coefficients, I identify the means of the Fourier coefficients as information-carrying features.
Overall, this work contributes answers to central questions of theoretical neuroscience concerning the neural code and neural information transmission. It sheds light on the role of signal-induced temporal correlations for neural coding by providing insight into how signal features shape redundancy and by establishing mathematical links between existing methods and providing new insights into the spike train statistics in stationary situations. Moreover, I determine what fraction of the mutual information is linearly decodable for two specific signal encoding schemes.
Die vorliegende Arbeit befasst sich mit der Entwicklung einer spektroskopischen Methode für die medizinische Diagnostik und zielt auf die Einführung neuer analytischer Methoden in die klinische Praxis, die eine höhere Qualität bei der Behandlung von Patienten sowie eine Kostensenkung versprechen. Es wird eine reagenzienfreie infrarotspektroskopische Messmethode vorgestellt, mit der die Konzentrationen bestimmter Inhaltsstoffe von Körper- und anderen Flüssigkeiten quantitativ bestimmt werden können. Dabei kommt das kommerzielle FTIR- (Fourier-Transform Infrarot-) Spektrometer ALPHA der Firma Bruker zum Einsatz, für das eine spezielle ATR- (Abgeschwächte Totalreflexion) Messzelle konstruiert wurde. Diese eignet sich sowohl für Durchflussmessungen bei Volumenströmen von bis zu 1 l/min als auch für diskrete Proben mit einem minimalen Volumen von 10 µl. Die Kombination aus Spektrometer und Messzelle stellt somit ein kompaktes Messgerät dar, das zur Steuerung und Auswertung lediglich einen Computer benötigt und dessen Stabilität ebenfalls Langzeitmessungen erlaubt. Es stellt damit eine Basis für ein neuartiges Medizingerät dar, das auch außerhalb der Laborumgebung und insbesondere in der klinischen Routine von ungeschultem Personal eingesetzt werden kann.
Die quantitative Auswertung der Spektren erfolgt mittels multivariater Kalibrierung und PLS (Partial Least Squares) Regression. Dabei werden für die unterschiedlichen Inhaltsstoffe entsprechende Kalibriermodelle verwendet, die aus einer Reihe sorgfältig ausgewählter Proben erstellt wurden. Die Auswahl bezieht sich dabei vor allem auf einen breiten Konzentrationsbereich und auf möglichst unabhängig voneinander schwankende Konzentrationswerte der Inhaltsstoffe. Es wurden daher sowohl Proben im physiologischen als auch im pathologischen Bereich verwendet. Da die Konzentrationswerte der Kalibrierproben bekannt sein müssen, wurden die Proben mittels konventioneller klinischer Methoden analysiert. Die Genauigkeit dieser Referenzanalytik begrenzt dabei die maximale Genauigkeit der vorgestellten Methode.
Im Rahmen dieser Arbeit wurden Kalibriermodelle für die Inhaltsstoffe Glucose, Harnstoff, Creatinin und Lactat in der Waschlösung bei der Hämodialyse (Dialysat) sowie für die Inhaltsstoffe Glucose, Harnstoff, Cholesterol, Triacylglyceride, Albumin und Gesamtprotein in Vollblut und ebenso für Hämoglobin und Immunglobulin G in hämolysiertem Vollblut erstellt. Im Fall von Dialysat wurden hierfür sowohl künstlich erstellte sowie auch bei realen Dialysebehandlungen von Patienten entnommene Proben verwendet. Für Vollblut wurden bestehende Spektren an das neue Messgerät angepasst und durch Spektren neuer Blutproben erweitert. Die hiermit erreichte Genauigkeit und Präzision genügt in den meisten Fällen bereits klinischen Ansprüchen.
Für Dialysat wird gezeigt, dass mit dem vorgestellten Aufbau bereits kontinuierliche inline-Messungen direkt am Patienten möglich sind und gute Ergebnisse liefern. Dabei wurde sowohl auf eine einfache Anwendbarkeit während der Dialysebehandlung als auch auf eine einfache Bedienung mittels der vorgestellten Software geachtet. Das Gerät lässt sich somit problemlos in den klinischen Alltag integrieren und bietet aufgrund der Reagenzienfreiheit eine kostengünstige Methode zur kontinuierlichen und regelmäßigen Überwachung der Behandlungsverläufe.
Im Fall von Vollblut wird gezeigt, dass Messungen mit einer Probenmenge von 10 µl beispielsweise aus der Fingerbeere prinzipiell möglich sind und ebenfalls reproduzierbare Ergebnisse liefern. Damit steht eine präzise, einfache, kompakte und betriebskostengünstige Methode zur Verfügung, um in kurzer Zeit wichtige Blutparameter quantitativ bestimmen zu können.
Das kompakte und reagenzienfreie Messsystem erlaubt eine Vielzahl von Anwendungen, die insbesondere von den schnellen Analyseergebnissen und den geringen Verbrauchskosten profitieren. Beispielsweise beim Blutspendedienst, beim Hausarzt oder in Seniorenheimen kann die schnelle und einfache Ermittlung der hier untersuchten Blutparameter zur ersten Beurteilung des Patienten dienen und damit die Diagnose erleichtern. Der hohe Probendurchsatz und die vernachlässigbaren Betriebskosten führen in diesem Fall zu einer schnellen Amortisierung der Anschaffungskosten. Auch in Apotheken kann mit einem derartigen System ein erweiterter Service für Kunden angeboten werden.
Aufgrund des geringen Probenvolumens kommt das Messsystem ebenfalls für Anwendungen im Versuchstierbereich in Frage, beispielsweise für die Untersuchung von Mäuseblut in der German Mouse Clinic am Helmholtz Zentrum München. Die der Maus zu entnehmende Blutmenge und damit die Belastung des Tieres kann hierdurch erheblich reduziert werden.
Die Kompaktheit dieses universellen Systems erlaubt es weiterhin, eine Vielzahl anderer Flüssigkeiten zu untersuchen, die bereits erfolgreich infrarotspektroskopisch analysiert wurden. Dazu gehört unter anderem Urin, Bier und Wein.
In der Arbeit wird abschließend ebenfalls gezeigt, dass der Einsatz abstimmbarer Quantenkaskadenlaser zusammen mit der ATR-Technik prinzipiell die Möglichkeit eröffnet, die aufwändigen und teuren FTIR-Spektrometer zu ersetzen. Langfristig ist sowohl mit einer Verkleinerung des Aufbaus als auch mit einem Sinken des derzeit noch sehr hohen Anschaffungspreises zu rechnen. Der bereits verfügbare Abstimmbereich genügt zur Bestimmung der Glucosekonzentration. Eine Erweiterung, beispielsweise durch die Verwendung mehrerer Quantenkaskadenlaser mit unterschiedlichem Abstimmbereich, ermöglicht die Untersuchung weiterer Parameter.
Im Rahmen dieser Arbeit wird ein Experiment vorgestellt, mit dem es möglich ist, die Wechselwirkungen zwischen Elektronen in der Gegenwart eines extrem starken Laserfeldes zu untersuchen. Diese resultieren aus der nichtsequentiellen Multiphoton- Doppelionisation von Neon in einem starken elektrischen Feld, das durch einen Hochleistungslaser erzeugt wird. Mit Hilfe der COLTRIMS-Technologie ist es möglich die entstandenen Teilchen nachzuweisen und die Impulskomponenten zu bestimmen. Bei dieser Technologie handelt es sich um ein „Mikroskop“, das atomphysikalische Prozesse vollständig differntiell beobachtet. Die bei der Doppelionisation entstandenen Elektronen und das Rückstossion werden mittels eines schwachen elektrischen Feldes auf orts- und zeitaufgelöste Multichannelplate-Detektoren mit Delaylineauslese geleitet. Zusätzlich wird noch ein magnetisches Feld überlagert. Aus dem Auftreffort und der Flugzeit der Teilchen können die Impulse bestimmt werden. Es ist erstmals möglich die Impulskomponenten der drei Raumrichtungen für alle an der Ionisation beteiligten Teilchen mit hinreichend guter Auflösung zu bestimmen. Es können vollständige differentielle Winkelverteilungen erzielt werden. Damit gelingt es, ein kinematisch vollständiges Experiment zu realisieren. Die Elektronen werden bevorzugt in Richtung des Polarisationsvektors des Laserlichtes emittiert. Aufgrund der guten Impulsauflösung ist es jetzt möglich, die Richtung senkrecht zur Polarisation zu untersuchen und die Erkenntnisse in Bezug zueinander zu bringen. Das der nichtsequentiellen Doppelionisation zu grunde liegende sehr anschauliche Modell ist der „Rescattering-Prozess“: Das Laserfeld koppelt an das Coulombpotential des Atoms und verformt es derart, dass ein Elektron die effektive Potentialbarriere überqueren oder durch diese durchtunneln kann. Dieses zuerst befreite Elektron wird durch das oszillierende elektromagnetische Feld zunächst vom Ursprungsion fortgetrieben. Kehrt aber die Phase des Laserfeldes um, wird es zurück zum Ion beschleunigt, nimmt dabei Energie aus dem Feld auf und kann durch Elektron-Elektron-Stossionisation ein zweites Elektron aus dem Atom ionisieren oder es können kurzzeitige Anregungszustände erzeugt werden, die später feldionisiert werden. Dieses Modell wurde schon durch ein Vielzahl von Experimenten verifiziert. Gleichzeitig wirft es aber auch Fragen auf: Wie sind die Elektron-Elektron-Korrelationen zu erklären? Wie hängt der Longitudinal- mit dem Transversalimpuls zusammen? Welche Ionisationsmechanismen treten wann auf? Zusammenfassend kann man sagen, dass ein Experiment präsentiert wird, das zur Erfoschung von Korrelationseffekten bei Multiphoton-Ionisation beiträgt und sehr detaillierte Einblicke in die Welt der Laseratomphysik gewährt. Die Daten belegen eindeutig, dass eine Messung der korrelierten Impulse mehrerer Teilchen in einem Laserfeld eine Zeitmessung mit einer Auflösung weit unter einer Femtosekunde ermöglicht. Das beobachtete Ein- und Ausschalten der Elektronenabstossung, je nach der über die Longitudinal-Impulskorrelation gemessenen Verzögerungszeit, zeigt die Möglichkeit „Attosekunden Physik ohne Attosekunden-Pulse“ zu betreiben.
Im Weltall existieren hunderte sehr helle Objekte, die eine hohe konstante Leuchtkraft im Wellenlängenbereich von Gammastrahlung besitzen. Die konstante Leuchtkraft mancher dieser Objekte wird in regelmäßigen Abständen von starken Ausbrüchen, den sogenannten X-Ray-Bursts, unterbrochen. Hauptenergiequelle dieser X-RayBursts ist der „rapid-proton-capture“-Prozess (rp-Prozess). Dieser zeichnet sich durch eine Abfolge von (p,γ)-Reaktionen und β+-Zerfällen aus, die die charakteristischen Lichtkurven produzieren. Für viele am Prozess beteiligte Reaktionen ist der Q-Wert sehr klein, wodurch die Rate der einzelnen Reaktionen von den resonanten Einfängen in die ungebundenen Zustände dominiert wird. Die Unsicherheiten in der Beschreibung der Lichtkurve sind derzeit aufgrund fehlender kernphysikalischer Informationen von vielen am Prozess beteiligten Isotopen sehr groß. Sensitivitätsstudien zeigen, dass dabei die Unsicherheiten der 23Al(p,γ)24Si-Reaktion eine der größten Auswirkungen auf die Lichtkurve hat. Diese werden durch ungenaue und widersprüchliche Informationen zu den ungebundenen Zuständen im kurzlebigen 24Si hervorgerufen.
Um Informationen über die Kernstruktur von 24Si zu erhalten, wurde am National Superconducting Cyclotron Laboratory (NSCL), Michigan, USA, die 23Al(d,n)24Si Transferreaktion untersucht. Der in dieser Form erstmals umgesetzte Versuchsaufbau bestand aus einem Gammadetektor zur Messung der Übergangsenergien des produzierten 24Si, einem Neutronendetektor zur Messung der Winkelverteilung der emittierten Neutronen und einem Massensprektrometer zur Identifikation des produzierten Isotops. Mit diesem Aufbau, der eine Detektion der kompletten Kinematik der (d,nγ)-Reaktion ermöglichte, konnten folgende Erkentnisse gewonnen werden:
Aus der Energie der nachgewiesenen Gammas konnten die Übergänge zwischen den Kernniveaus von 24Si bestimmt und daraus die Energien der einzelnen Zustände ermittelt werden. Dabei konnte neben dem bereits bekannten gebundenen 2+-Zustand (in dieser Arbeit gemessen bei 1874 ± 2,9keV) und dem ungebundenen 2+-Zustand (3448,8 ± 4,6keV), erstmals ein weiterer ungebundener (4+,0+)-Zustand bei 3470,6 ± 6,2 keV beobachtet werden. Zusätzlich konnte die Diskrepanz, die bezüglich der Energie des ungebundenen 2+-Zustands aufgrund früherer Messungen bestand, beseitigt und die Energieunsicherheit reduziert werden.
Aus der Anzahl der nachgewiesenen Gammas konnten ebenfalls die (d,n)-Wirkungsquerschnitte in die einzelnen Zustände von 24Si bestimmt werden. Unter Verwendung der Ergebnisse von DWBA-Rechnungen konnte mithilfe dieser die spektroskopischen Faktoren berechnet werden. Für die angeregten Zustände musste dabei zwischen verschiedenen Drehimpulsüberträgen unterschieden werden. Mittels der Winkelverteilung der nachgewiesenen Neutronen konnte gezeigt werden, dass die Gewichtung anhand der theoretischen spektroskopischen Faktoren zur Berechnung der Anteile des jeweiligen Drehimpulsübertrags am gesamten Wirkungsquerschnitt für den entsprechenden Zustand gute Ergebnisse liefert. Für eine quantitative Bestimmung der spektroskopischen Faktoren der Zustände anhand der Neutronenwinkelverteilungen in 24Si war allerdings die Statistik zu gering. Für den Fall der deutlich häufiger beobachteten 22Mg(d,n)23Al-Reaktion konnte hingegen ein spektroskopischer Faktor für den 23Al-Grundzustand von 0,29 ± 0,04 bestimmt werden. Abschließend wurden die Auswirkungen der gewonnenen Erkenntnisse zur Kernstruktur von 24Si auf die Rate der 23Al(p,γ)-Reaktion untersucht. Dabei konnte aufgrund der besseren Energiebestimmung zum einen die Diskrepanz zwischen den Raten die auf Grundlage der beiden früheren Untersuchungen berechnet wurden und bis zu einem Faktor von 20 voneinander abweichen, beseitigt werden. Zum anderen konnte aufgrund der kleineren Unsicherheit in der Energiebestimmung der Fehlerbereich der Rate verkleinert werden. Die Untersuchungen zeigen, dass die Unsicherheit in der neuen Rate von der Ungenauigkeit der Massenbestimmung der beiden beteiligten Isotope und damit dem Q-Wert der Reaktion dominiert wird. Durch eine bessere Bestimmung des Q-Werts könnte die Unsicherheit in der Rate aufgrund der neuen experimentellen Ergebnisse auf ein Zehntel gesenkt werden.
The diffusive behavior of macromolecules in solution is a key factor in the kinetics of macromolecular binding and assembly, and in the theoretical description of many experiments. Experiments on high-density protein solutions have found that a slow down of the diffusion dynamics is larger than expected from colloidal theory for non-interaction hard-spheres. It has also been shown that the rotational diffusion anisotropy in high-density protein solutions is larger than in dilute ones. High-density protein solutions are a complex fluid that is different from the neat fluid assumption used in the hydrodynamic theory. It is therefore important to have methods to accurately calculate the translational and rotational diffusion tensor from simulations as well as simulation algorithms to explore high-density solutions.
Simulations provide a powerful tool to study diffusion in complex fluids. They can be used to study the macroscopic and microscopic effects of complex fluids on the diffusive behavior. There has been already a lot of work done to accurately simulate diffusion and to determine the diffusion coefficients from simulations.
The translational diffusion of molecules in simple and complex liquids can be determined with high accuracy from simulations. This is not yet the case for rotational diffusion. Existing algorithms to calculate the rotational diffusion coefficients from simulations make assumptions about the shape of the protein or only work at short times. For the simulation of diffusive behavior of macromolecules two options exist today. An all-atom integrator with explicit solvent molecules or coarse-grained (CG) simulations with an implicit solvent. CG simulations of dynamic behavior with implicit solvent are also called Brownian dynamics (BD) simulations. For the CG simulations the Ermak-McCammon algorithm is often used to solve the underlying Langevin equation. The algorithm is an extension of the Euler-Maruyama integrator to include translation and rotation in three dimensions. This algorithm only correctly reproduces the equilibrium probability for short time-steps and the error depends linearly on the time-step. It has been shown that Monte Carlo based algorithms can produce BD for translational dynamics, when appropriately parametrized. The advantage of Monte Carlo based algorithm is that they will reproduce the correct equilibrium distribution independent of the chosen time-step. This in return allows choosing larger time-steps in simulations. The aim of this thesis is to develop novel´methods to accurately determine the rotational diffusion coefficient from simulations and extend existing Monte Carlo algorithms to include rotational dynamics.
The first project addresses the question of how to accurately determine the rotational diffusion coefficients from simulations. We develop a quaternion based method to calculate the rotational diffusion tensor from simulations and a theory for the effects of periodic boundary conditions (PBC) on the rotational diffusion coefficient in simulations.
Our method for calculating rotational diffusion coefficients is based on the quaternion covariances from Favro for a freely rotating rigid molecule. The covariances as formulated by Favro are only valid in the principal coordinate system (PCS) of the rotation diffusion tensor. The covariances can be generalized for an arbitrary reference coordinate system (RCS), i.e., a simulation, given the principle axes of the rotational diffusion tensor in the RCS. We show that no prior knowledge of the diffusion tensor and its principal axes is required to calculate the generalized covariances from simulations using common root-mean-square distance (RMSD) procedures. We develop two methods to fit the covariances calculated from simulations to our generalized equations to fit the rotational diffusion tensor. In the first method we minimize the sum of the squared error deviations between model and simulation data. For this six dimensional optimization we use a simulated annealing algorithm. Alternatively the rotational diffusion tensor can also be determined from a eigenvalue decomposition of covariance after integration. To minimize the effects of sampling noise in the integration we first apply a Laplace-transformation to smooth the covariances at large times. For ideal sampling the resulting rotational diffusion coefficient should be independent of the value of the Laplace variable. In practice, however, the best results are achieved using a value close to the inverse autocorrelation time of the rotational motion.
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The characterization of microscopic properties in correlated low-dimensional materials is a challenging problem due to the effects of dimensionality and the interplay between the many different lattice and electronic degrees of freedom. Competition between these factors gives rise to interesting and exotic magnetic phenomena. An understanding of how these phenomena are driven by these degrees of freedom can be used for rational design of new materials, to control and manipulate these degrees of freedom in order to obtain desired properties. In this work, we study these effects in materials with small exchange interaction between the magnetic ions such as metal-organic and inorganic dilute compounds. We overcome the dfficulties in studying these kind of materials by combining classical and quantum mechanical ab initio methods and many-body theory methods in an effective theoretical approach. To treat metal-organic compounds we elaborate a novel two-step methodology which allows one to include quantum effects while reducing the computational cost. We show that our approach is an effective procedure, leading at each step, to additional insights into the essential features of the phenomena and materials under study. Our investigation is divided into two parts, the first one concerning the exploration of the fundamental physical properties of novel Cu(II) hydroquinone-based compounds. We have studied two representatives of this family, a polymeric system Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP) and a coupled system Cu2S2F6N8O12 (TK91). The second part concerns the study of magnetic phenomena associated with the interplay between different energy scales and dimensionality in zero-, one- and two-dimensional compounds. In the zero-dimensional case, we have performed a comprehensive study of Cu4OCl6L4 with L=diallylcyanamide=NC-N-(CH2-CH=CH2)2 (Cu4OCl6daca4). Interpretations of the magnetic properties for this tetrameric compound have been controversial and inconsistent. From our studies, we conclude that the common models usually applied to this and other representatives in the same family of cluster systems fail to provide a consistent description of their low temperature magnetic properties and we thus postulate that in such systems it is necessary to take into account quantum fluctuations due to possible frustrated behavior. In the one-dimensional case, we studied polymeric Fe(II)-triazole compounds, which are of special relevance due to the possibility of inducing a spin transition between low and high spin state by applying a external perturbation. A long standing problem has been a satisfactory microscopic explanation of this large cooperative phenomenon. A lack of X-ray data has been one mitigating reason for the absence of microscopic studies. In this work, we present a novel approach to the understanding of the microscopic mechanism of spin crossover in such systems and show that in these kind of compounds magnetic exchange between high spin Fe(II) centers plays an important role. The correct description of the underlying physics in many materials is often hindered by the presence of anisotropies. To illustrate this difficulty, we have studied a two dimensional dilute compound K2V3O8 which exhibits an unusual spin reorientation effect when applying magnetic fields. While this effect can be understood when considering anisotropies in the system, it is not sufficient to reproduce experimental observations. Based on our studies of the electronic and magnetic properties in this system, we predict an extra exchange interaction and the presence of an additional magnetic moment at the non-magnetic V site. This sheds a new light into the controversial recent experimental data for the magnetic properties of this material.
The term superconductivity describes the phenomenon of vanishing electrical resistivity in a certain material, then called a superconductor, below a critical typically very low temperature. Since the discovery of superconductivity in mercury in 1911 many other superconductors have been found and the critical temperature below which superconductivity occurs could recently be raised to the temperatures encountered in a cold antarctic winter.
Superconductors are promising materials for applications. They can serve as nearly loss-free cables for energy transmission, in coils for the generation of high magnetic fields or in various electronic devices, such as detectors for magnetic fields. Despite their obvious advantages, the cost for using superconductors, however, depends a lot on the cooling effort needed to realize the superconducting state. Therefore, the search for a superconductor with critical temperature above room-temperature, which would avoid the need for any specialized cooling system, is one of the main projects of contemporary research in condensed matter physics.
While a theory of superconductivity in simple metals has already been developed in the 1950s, it has meanwhile been recognized that many superconductors are unconventional in the sense that their behavior does not follow the aforementioned theory. Unconventional superconductors differ from conventional superconductors mainly by the momentum- and real-space symmetry of the order parameter, which is associated with the superconducting state. While conventional superconductors have a uniform order parameter, unconventional superconductors can have an order parameter that bears structure. Of course, alternative theoretical descriptions have been suggested, but the discussion on the right theory for unconventional superconductivity has not yet been settled. Ultimately, this lack of a general theory of superconductivity prevents a targeted search for the room-temperature superconductor. Any new theoretical approach must, however, prove its value by correctly predicting the structure of the superconducting order parameter and further material properties.
In this work we participate in the search for a theory of unconventional superconductivity. We discuss the theory of superconductivity mediated by electron-electron interactions, which has been popular in the last few decades due to its success in explaining various properties of the copper-based superconductors that emerged in the 1980s. We give a detailed derivation of the so-called random phase approximation for the Hubbard model in terms of a diagrammatic many-body theory and apply it in conjunction with low-energy kinetic Hamiltonians, which we construct from first principles calculations in the framework of density functional theory. Density functional theory is an established technique for calculating the electronic and magnetic properties of materials solely based on their crystal structure. Its practical implementations in computer codes, however, do for example not describe complicated many-electron phenomena like the superconducting state that we are interested in here. Nevertheless, it can provide important information about the properties of the normal state of the material, which superconductivity emerges from. In our theory we use these information and approach the superconducting state from the normal state.
Such an interfacing of different calculational techniques requires a lot of implementation work in the form of computer code. Inclusion of the computer code into this work would consume by far too much space, but since some of the decisions on approximations in the calculational formalism are guided by the feasibility of the associated computer calculations, we discuss the numerical implementation in great detail.
We apply the developed methods to quasi-two-dimensional organic charge transfer salts and iron-based superconductors. Finally, we discuss implications of our findings for the interpretation of various experiments.
High-resolution, compactness, scalability, efficiency – these are the critical requirements which imaging radar systems have to fulfil in applications such as environmental monitoring, cloud mapping, body sensing or autonomous driving. This thesis presents a modular millimetre-wave frequency modulated continuous-wave (FMCW) radar front-end solution intended for such applications. High-resolution is achieved by enlarging the operating frequency band of the radar system. This can be realized at millimetre-wave frequencies due to the large spectrum availability. Furthermore, the size of components decreasing with increasing frequency makes millimetre-wave systems a good candidate for compactness. However, the full integration of radar front-ends is a challenge at millimetre-wave frequencies due to poor signal integrity and spectral purity, which are essential for imaging applications. The proposed radar uses an alternative technique and tackles this limitation by featuring highly-integrable architectures, specifically the Hartley architecture for signal conversion and enhanced push-pull amplifier for harmonic suppression. The resolution of imaging radars can be further improved by increasing the number of transmitters and receivers. This has spurred the investigation of spectrum, time and energy-efficient multiplexing techniques for multi-input multi-output (MIMO) radar systems. The FMCW radar architecture proposed in this thesis is based on code-division technique using intra-pulse, also called intra-chirp modulation. This advanced scalable and non-complex solution, made possible by the latest achievements on direct digital synthesis for signal generation, guarantees signal integrity and compact size implementation. The proposed architecture is investigated by a thorough system analysis. A transmitter module and a receiver module for a 35 GHz imaging radar prototype are designed, fabricated and fully characterized to validate the feasibility of our novel approach for high-resolution highly-integrated MIMO front-ends.