The selective infrared (IR) excitation of molecular vibrations is a powerful tool to control the photoreactivity prior to electronic excitation in the ultraviolet / visible (UV/Vis) light regime ("vibrationally mediated chemistry"). For adsorbates on surfaces it has been theoretically predicted that IR preexcitation will lead to higher UV/Vis photodesorption yields and larger cross sections for other photoreactions. In a recent experiment, IR-mediated desorption of molecular hydrogen from a Si(111) surface on which atomic hydrogen and deuterium were co-adsorbed was achieved, following a vibrational mechanism as indicated by the isotope-selectivity. In the present work, selective vibrational IR excitation of adsorbate molecules, treated as multi-dimensional oscillators on dissipative surfaces, has been simulated within the framework of open-system density matrix theory. Not only potential-mediated, inter-mode coupling poses an obstacle to selective excitation but also the coupling of the adsorbate ("system") modes to the electronic and phononic degrees of freedom of the surface ("bath") does. Vibrational relaxation thereby takes place, depending on the availabilty of energetically fitting electron-hole (e/h) pairs and/or phonons (lattice vibrations) in the surface, on time-scales ranging from milliseconds to several hundreds of femtoseconds. On metal surfaces, where the relaxation process of the adsorbate via the e/h pair mechanism dominates, vibrational lifetimes are usually shorter than on insulator or semiconductor surfaces, in the range of picoseconds, being also the timescale of the IR pulses used here. Further inhibiting factors for selectivity can be the harmonicity of a mode and weak dipole activities ("dark modes") rendering vibrational excitation with moderate field intensities difficult. In addition to simple analytical pulses, optimal control theory (OCT) has been employed here to generate a suitable electric field to populate the target state/mode maximally. The complex OCT fields were analyzed by Husimi transformation, resolving the control field in time and energy. The adsorbate/surface systems investigated were CO/Cu(100), H/Si(100) and 2H/Ru(0001). These systems proved to be suitable models to study the above mentioned effects. Further, effects of temperature, pure dephasing (elastic scattering processes), pulse duration and dimensionality (up to four degrees of freedom) were studied. It was possible to selectively excite single vibrational modes, often even state-selective. Special processes like hot-band excitation, vibrationally mediated desorption and the excitation of "dark modes" were simulated. Finally, a novel OCT algorithm in density matrix representation has been developed which allows for time-dependent target operators and thus enables to control the excitation mechanism instead of only the final state. The algorithm is based on a combination of global (iterative) and local (non-iterative) OCT schemes, such that short, globally controlled time-intervals are coupled locally in time. Its numerical performance and accuracy were tested and verified and it was successfully applied to stabilize a two-state linear-combination and to enforce a successive "ladder climbing" in a rather harmonic system, where monochromatic, analytical pulses simultaneously excited several states, leading to a population loss in the target state. / Die selektive Anregung von Molekülschwingungen mittels Infrarotlicht (IR) ist vorteilhaft, um die Wirkungsquerschnitte nachfolgender photochemischer oder photophysikalischer Prozesse zu steigern, welche durch Elektronenanregung mittels ultraviolettem (UV) bzw. sichtbarem (Vis) Licht ausgelöst werden. Für Adsorbatmoleküle auf Oberflächen wurden theoretische Vorhersagen getroffen, dass eine kombinierte (IR plus UV)-Strategie ("schwingungsvermittelte Chemie") die Ausbeute bei Photodesorption und anderen Photoreaktionen deutlich zu erhöhen vermag. Kürzlich wurde im Experiment gezeigt, dass eine rein IR-vermittelte Desorption möglich ist, welche über einen schwingungsangeregten Mechanismus erfolgt. Hierbei wurde molekularer Wasserstoff von einer Si(111)-Oberfläche desorbiert, an der atomarer Wasserstoff und atomares Deuterium gebunden waren. Eine thermische Anregung, die zum Bindungsbruch führt, konnte hierbei wegen der Isotopenselektivität ausgeschlossen werden. In der vorliegenden Arbeit wurde die selektive IR-Schwingungsanregung von Adsorbaten, die als multidimensionale Oszillatoren auf dissipativen Oberflächen behandelt wurden, mit Hilfe der Dichtematrixtheorie für offene Systeme simuliert. Nicht nur die potentialvermittelte Kopplung zwischen den einzelnen Moden ist ein Hindernis für selektive Anregung, sondern auch die Kopplung der Moden des Adsorbats ("Systems") an elektronische und phononische Freiheitsgrade des Substrats ("Bades"). Die Schwingungsrelaxation verläuft hierbei auf Zeitskalen, die von Millisekunden bis hin zu wenigen hundert Femtosekunden reichen, je nach Verfügbarkeit energetisch geeigneter Elektron-Loch-Paar-Anregungen bzw. Phononen (Gitterschwingungen) in der Oberfläche. Auf Metalloberflächen, bei denen die Schwingungrelaxation des Adsorbats zumeist von einem Elektronen-Loch-Paar-Mechanismus dominiert wird, sind die Schwingungslebensdauern normalerweise kürzer als auf Isolator- oder Halbleiteroberflächen und betragen einige Picosekunden, ebenso wie die Zeitskala der hier gewählten IR-Pulse. Weitere Faktoren, die die selektive Anregung behindern können sind die Harmonizität einer Mode und die geringe Dipolaktivität sogenannter "dunkler Moden", die eine Anregung mit moderat intensiven Feldern erschweren. Zusätzlich zu einfachen analytischen Pulsen wurden Felder mittels Optimaler Kontrolltheorie (OCT) erzeugt, um eine(n) Zielzustand/-mode maximal zu populieren. Komplexe OCT Pulse wurden mit Hilfe der Husimi-Transformation analysiert, welche das Kontrollfeld im Zeit- und Energieraum aufzulösen vermag. Die in dieser Arbeit untersuchten Adsorbat/Oberflächen-Systeme waren CO/Cu(100), H/Si(100) und 2H/Ru(0001), die sich als passende Modelle erwiesen, um oben genannte Faktoren zu untersuchen. Desweiteren wurden die Auswirkungen von Temperatur, reiner Dephasierung (elastische Streuprozesse), Dauer des IR-Pulses und Systemdimensionalit"at (Behandlung von bis zu vier Freiheitsgraden) studiert. Einzelne Schwingungsmoden konnten angeregt werden, in vielen Fällen sogar zustandsselektiv. Spezielle Prozesse wie die Anregung "heißer Banden", Desorption via alleiniger Schwingungsanregung und die Anregung "dunkler Moden" wurden simuliert. Schließlich wurde ein neuer OCT-Algorithmus in Dichtematrixdarstellung entwickelt, der es erlaubt, zeitabhängige Zieloperatoren einzuführen, um nicht nur Kontrolle über den Endzustand einer Anregung, sondern auch über den Anregungsmechanismus zu erlangen. Der Algorithmus basiert auf einer Kombination von globaler (iterativer) und lokaler (nicht-iterativer) optimaler Kontrollschemata in der Art, dass kurze, global kontrollierte Intervalle zeitlich lokal miteinander gekoppelt werden. Nach numerischen Tests wurde der Algorithmus erfolgreich angewandt, um eine Linearkombination aus zwei Zuständen zu stabilisieren, sowie um eine schrittweise "Leiteranregung" in einem harmonischen System zu forcieren, bei dem monochromatische, analytische Pulse mehrere Zustände zugleich anregen und somit einen Populationsverlust im angestrebten Zielzustand zur Folge haben.

Comprehensive knowledge and information about the static and dynamic behaviour of machine tools, cutting processes and their interaction is essential for machining system design, simulation, control and robust operation in safe conditions. The very complex system of a machine tool, fixture and cutting tools during the machining of a part is almost impossible to model analytically with sufficient accuracy. In combination with increasing demands for precision and efficiency in machining call for new control strategies for machining systems. These strategies need to be based on the identification of the static and dynamic stability under both the operational and off-operational conditions. To achieve this it is necessary to monitor and analyze the real system at the factory floor in full production. Design information and operational data can then be linked together to make a realistic digital model of a given machining system. Information from such a model can then be used as input in machining simulation software to find the root causes of instability. The work presented in this thesis deals with the static and dynamic capability of machining systems. The main focus is on the operational stability of the machining system and structural behaviour of only the machine tool, as well. When the accuracy of a machining system is measured by traditional techniques, effects from neither the static stiffness nor the cutting process are taken into account. This limits the applicability of these techniques for realistic evaluation of a machining system’s accuracy. The research presented in this thesis takes a different approach by introducing the concept of operational dynamic parameters. The concept of operational dynamic parameters entails an interaction between the structural elements of the machining systems and the process parameters. According to this concept, the absolute criterion of damping is used to evaluate the dynamic behaviour of a machining system. In contrast to the traditional theory, this methodology allows to determine the machining system's dynamic stability, in real time under operating conditions. This framework also includes an evaluation of the static deformations of a machine tool.  In this context, a novel concept of elastically linked system is introduced to account for the representation of the cutting force trough an elastic link that closes the force loop. In addition to the elastic link which behaves as a static element, a dynamic non-contact link has been introduced. The purpose is to study the non-linear effects introduced by variations of contact conditions in joints due to rotational speed. / QC 20111123

Chirality is a nuclear symmetry which is suggested to occur in nuclei when the total angular momentum of the system has an aplanar orientation [Fra97, Fra01]. It can occur for nuclei with triaxial shape, which have valence protons and neutrons with predominantly particle and hole nature. It is expected that the angular momenta of an odd particle and an odd hole (both occupying high-j orbitals) are aligned predominantly along the short and the long axes of the nucleus respectively, whereas the collective rotation occurs predominantly around the intermediate axis of a triaxially deformed nucleus in order to minimize the total energy of the system. Such symmetry is expected to be exhibited by a pair of degenerate DI = 1 rotational bands, i.e. all properties of the partner bands should be identical. The results suggested that spin independence of the energy staggering parameter S(I ) within two-quasiparticle chiral bands (previously suggested a fingerprint of chirality) is found only if the Coriolis interaction can be completely neglected. However, if the configuration is nonrestricted, the Coriolis interaction is often strong enough to create considerable energy staggering. It was also found that staggering in the intra- and inter-band B(M1) reduced transition probabilities (proposed as another fingerprint of chirality) may be a result of effects other than strongly broken chirality. Therefore, the use of the B(M1) staggering as a fingerprint of strongly broken chiral symmetry seems rather risky, in particular if the phase of the staggering is not checked.

The design parameters axial gap and stator count of highpressure turbine stages are evaluated numerically towards theirinfluence on the unsteady aerodynamic excitation of rotorblades. Of particular interest is if and how unsteadyaerodynamic considerations in the design could reduce the riskofhigh cycle fatigue (HCF) failures of the turbine rotor. A well-documented 2D/Q3D non-linear unsteady code (UNSFLO)is chosen to perform the stage flow analyses. The evaluatedresults are interpreted as aerodynamic excitation mechanisms onstream sheets neglecting 3D effects. Mesh studies andvalidations against measurements and 3D computations provideconfidence in the unsteady results. Three test cases areanalysed. First, a typical aero-engine high pressure turbinestage is studied at subsonic and transonic flow conditions,with four axial gaps (37% - 52% of cax,rotor) and two statorconfigurations (43 and 70 NGV). Operating conditions areaccording to the resonant conditions of the blades used inaccompanied experiments. Second, a subsonic high pressureturbine intended to drive the turbopump of a rocket engine isinvestigated. Four axial gap variations (10% - 29% ofcax,rotor) and three stator geometry variations are analysed toextend and generalise the findings made on the first study.Third, a transonic low pressure turbine rotor, known as theInternational Standard Configuration 11, has been modelled tocompute the unsteady flow due to blade vibration and comparedto available experimental data. Excitation mechanisms due to shock, potential waves andwakes are described and related to the work found in the openliterature. The strength of shock excitation leads to increasedpressure excitation levels by a factor 2 to 3 compared tosubsonic cases. Potential excitations are of a typical wavetype in all cases, differences in the propagation direction ofthe waves and the wave reflection pattern in the rotor passagelead to modifications in the time and space resolved unsteadypressures on the blade surface. The significant influence ofoperating conditions, axial gap and stator size on the wavepropagation is discussed on chosen cases. The wake influence onthe rotorblade unsteady pressure is small in the presentevaluations, which is explicitly demonstrated on the turbopumpturbine by a parametric study of wake and potentialexcitations. A reduction in stator size (towards R≈1)reduces the potential excitation part so that wake andpotential excitation approach in their magnitude. Potentials to reduce the risk of HCF excitation in transonicflow are the decrease of stator exit Mach number and themodification of temporal relations between shock and potentialexcitation events. A similar temporal tuning of wake excitationto shock excitation appears not efficient because of the smallwake excitation contribution. The increase of axial gap doesnot necessarily decrease the shock excitation strength neitherdoes the decrease of vane size because the shock excitation mayremain strong even behind a smaller stator. The evaluation ofthe aerodynamic excitation towards a HCF risk reduction shouldonly be done with regard to the excited mode shape, asdemonstrated with parametric studies of the mode shapeinfluence on excitability. <b>Keywords:</b>Aeroelasticity, Aerodynamics, Stator-RotorInteraction, Excitation Mechanism, Unsteady Flow Computation,Forced Response, High Cycle Fatigue, Turbomachinery,Gas-Turbine, High-Pressure Turbine, Turbopump, CFD, Design

We develop a composite multiphysics model of excitation-contraction coupling for a rat ventricular myocyte under voltage clamp (VC) conditions to: (1) probe mechanisms underlying the response to Ca2+-perturbation; (2) investigate the factors influencing its electromechanical response; and (3) examine its rate-dependent behavior (particularly the force-frequency response (FFR)). Motivation for the study was to pinpoint key control variables influencing calcium-induced calcium-release (CICR) and examine its role in the context of a physiological control system regulating cytosolic Ca2+ concentration and hence the cardiac contractile response. Our cell model consists of an electrical-equivalent model for the cell membrane and a fluid-compartment model describing the flux of ionic species between the extracellular and several intracellular compartments. The model incorporates frequency-dependent calmodulin (CaM) mediated spatially heterogenous interaction of calcineurin (CaN) and Ca2+/calmodulin-dependent protein kinase-II (CaMKII) with their principal targets and accounts for rate-dependent, cyclic adenosine monophosphate (cAMP)-mediated up-regulation. We also incorporate a biophysical model for cardiac contractile mechanics to study the factors influencing force response. The model reproduces measured VC data published by several laboratories, and generates graded Ca2+-release with high Ca2+ gain by achieving negative feedback control and Ca2+-homeostasis. We examine the dependence of cellular contractile response on: (1) the amount of activator Ca2+ available; (2) the type of mechanical load applied; (3) temperature (22 to 38ºC); and (4) myofilament Ca2+ sensitivity. We demonstrate contraction-relaxation coupling over a wide range of physiological perturbations. Our model reproduces positive peak FFR observed in rat ventricular myocytes and provides quantitative insight into the underlying rate-dependence of CICR. The role of Ca2+ regulating mechanisms are examined in handling induced Ca2+-perturbations using a rigorous cellular Ca2+ balance. Extensive testing of the composite model elucidates the importance of various direct and indirect modulatory influences on the cellular twitch-response with wide agreement with measured data on all accounts. We identify cAMP-mediated stimulation, and rate-dependent CaMKII-mediated up-regulation of Ca2+-trigger current (ICaL) as the key mechanisms underlying the aforementioned positive FFR. Our model provides biophysically-based explanations of phenomena associated with CICR and provides mechanistic insights into whole-cell responses to a wide variety of testing approaches used in studies of cardiac myofilament contractility.

This thesis is about the design of a biosensor system for detection of multiple cancer biomarkers. Accurate diagnosis and prognosis of cancer requires early detection. Equally important, though, is the measurement of biomarker-velocity and detection of multiple biomarkers. Early detection requires highly sensitive biosensors capable of detection at very low concentrations of target molecules. Biomarker-velocity can be measured by monitoring concentration of target molecule over a period of time. This requires a system which is very easy to use, fast, flexible, inexpensive and portable, thus enabling its ubiquitous presence at the point of care. For detection of multiplexed biomarkers, biosensors which easily lend to array configuration are required. Conventional techniques do not fulfill either all or some aspects of the requirements listed above. In this work, we present the design of a biosensor system, keeping in view the desired features described above, to achieve the ultimate goal of enabling ubiquitous presence of biosensor at the point of care. We focus on acoustic transducer based biosensors. The two fundamental components of design in an acoustic biosensor are the design of an acoustic transducer and the design of a novel electrical interface for the transducer. For transducer design, we introduce and present the design of a single structure, GHz range, multi-mode acoustic resonator. We present this as a suitable transducer for liquid phase biosensors, which is the preferred medium for sensing of cancer biomarkers. We explore the underlying physics and do experimental and theoretical characterization of this device. The transducer needs to be functionalized with a chemically sensitive layer which performs the molecular recognition of cancer biomarkers. We present the experimental exploration of a reversible and oriented immobilization based Histidine-Ni(2+) interaction which used NTA as the chelator for anchoring onto the device. Then we discuss the microfluidic design to enable liquid phase operation. We used SU-8 polymer barriers for liquid containment and addressed the challenges of making it compatible with ZnO based devices. An electrical interface is needed to excite and extract the sensor response. We have presented here a novel method to measure and track a resonator's response and extract its characteristic parameters. This method measures the wideband frequency response of the resonator with a much simpler setup as compared to conventional methods. We have proposed and demonstrated the use of a white noise signal as a viable signal for broadband excitation of resonator-based sensing platforms. We have also established, shown through simulation and prototype measurements, the feasibility of the proposed method. The accuracy and speed of the system can be further greatly improved by FFT-based digital implementation of the spectral analysis system. We have presented an example hardware implementation of FFT-based signal analyzer, and have discussed the hardware resources required for actual implementation in a chip form. Lastly we discuss the measurement protocol and sensor results for head and neck cancer and prostate cancer biomarkers. These results demonstrate the usability of the proposed sensor system for detection of cancer biomarkers.

This thesis work aims at a better understanding of magneto-optical properties of dilute nitrides and II-VI diluted magnetic semiconductor quantum structures. The thesis is divided into two parts. The first part gives an introduction of the research fields, together with a brief summary of the scientific results included in the thesis. The second part consists of seven scientific articles that present the main findings of the thesis work. Below is a short summary of the thesis. Dilute nitrides have been of great scientific interest since their development in the early 1990s, because of their unusual fundamental physical properties as well as their potential for device applications. Incorporation of a small amount of N in conventional Ga(In)As or Ga(In)P semiconductors leads to dramatic modifications in both electronic and optical properties of the materials. This makes the dilute nitrides ideally suited for novel optoelectronic devices such as light emitting devices for fiber-optic communications, highly efficient visible light emitting devices, multi-junction solar cells, etc. In addition, diluted nitrides open a window for combining Si-based electronics with III-V compounds-based optoelectronics on Si wafers, promising for novel optoelectronic integrated circuits. Full exploration and optimization of this new material system in device applications requires a detailed understanding of their physical properties. Papers I and II report detailed studies of effects of post-growth rapid thermal annealing (RTA) and growth conditions (i.e. presence of N ions, N2 flow, growth temperature and In alloying) on the formation of grown-in defects in Ga(In)NP. High N2 flow and bombardment of impinging N ions on grown sample surface is found to facilitate formation of defects, such as Ga interstitial (Gai) related defects, revealed by optically detected magnetic resonance (ODMR). These defects act as competing carrier recombination centers, which efficiently decrease photoluminescence (PL) intensity. Incorporation of a small amount of In (e.g. 5.1%) in GaNP seems to play a minor role in the formation of the defects. In GaInNP with 45% of In, on the other hand, the defects were found to be abundant. Effect of RTA on the defects is found to depend on initial configurations of Gai related defects formed during the growth. In Paper III, the first identification of an interfacial defect at a heterojunction between two semiconductors (i.e. GaP/GaNP) is presented. The interface nature of the defect is clearly manifested by the observation of ODMR lines originating from only two out of four equivalent &lt;111&gt; orientations. Based on its resolved hyperfine interaction between an unpaired electronic spin (S=1/2) and a nuclear spin (I=1/2), the defect is concluded to involve a P atom at its core with a defect/impurity partner along a &lt;111&gt; direction. Defect formation is shown to be facilitated by N ion bombardment. In Paper IV, the effects of post-growth hydrogenation on the efficiency of the nonradiative (NR) recombination centers in GaNP are studied. Based on the ODMR results, incorporation of H is found to increase the efficiency of the NR recombination via defects such as Ga interstitials. In Paper V, we report on our results from a systematic study of layered structures containing an InGaNAs/GaAs quantum well, by the optically detected cyclotron resonance (ODCR) technique. By monitoring PL emissions from various layers, the predominant ODCR peak is shown to be related to electrons in GaAs/AlAs superlattices. This demonstrates the role of the SL as an escape route for the carriers confined within the InGaNAs/GaAs single quantum well. The last two papers are within a relatively new field of spintronics which utilizes not only the charge (as in conventional electronics) but also the quantum mechanical property of spin of the electron. Spintronics offers a pathway towards integration of information storage, processing and communications into a single technology. Spintronics also promises advantages over conventional charge-based electronics since spin can be manipulated on a much shorter time scale and at lower cost of energy. Success of semiconductor-based spintronics relies on our ability to inject spin polarized electrons or holes into semiconductors, spin transport with minimum loss and reliable spin detection. In Papers VI and VII, we study the efficiency and mechanism for carrier/exciton and spin injection from a diluted magnetic semiconductor (DMS) ZnMnSe quantum well into nonmagnetic CdSe quantum dots (QD’s) by means of spin-polarized magneto PL combined with tunable laser spectroscopy. By means of a detailed rate equation analysis presented in Paper VI, the injected spin polarization is deduced to be about 32%, decreasing from 100% before the injection. The observed spin loss is shown to occur during the spin injection process. In Paper VII, we present evidence that energy transfer is the dominant mechanism for carrier/exciton injection from the DMS to the QD’s. This is based on the fact that carrier/exciton injection efficiency is independent of the width of the ZnSe tunneling barrier inserted between the DMS and QD’s. In sharp contrast, spin injection efficiency is found to be largely suppressed in the structures with wide barriers, pointing towards increasing spin loss.

A comprehensive investigation was reported into the synthesis, characterization and photoluminescence properties of calcium metaniobates and associated alkali earth alloy systems. Previous studies have shown that calcium metaniobate exhibits a strong self-activated blue luminescence at room temperature in stark contrast to the pyroniobates which are known to exhibit a temperature dependent luminescence that quenches above 100 K. The mechanism of this behavior has been studied by measuring the spectral characteristics of the photoluminescence and photoluminescence excitation spectra on the crystalline and morphological properties of the powders as determined from x-ray diffraction and scanning electron microscopy. By correlating the synthesis parameters with the physical, chemical and optical properties of calcium metaniobate, the optimum conditions for efficient blue-visible emission and chemical stability under vacuum ultraviolate (VUV) radiation has been determined. These materials have the potential to replace Barium Magnesium Aluminate, which is currently used as the blue phosphor in plasma displays.

In this thesis, theoretical investigation of nickel-like tin plasma is presented. X-ray production in a plasma medium produced by a laser beam is reviewed. Applications mostly, lithography are discussed. Two different schemes for x-ray lasing, namely, quasi-steady state and transient collisional excitation are explained and compared. The computer codes that are used for plasma, especially for laser produced plasma and x-ray laser including hydrodynamic codes, ray-trace codes and collisional radiative codes are discussed. The code used in this work, EHYBRID, is considered in more detail. An experimental setup which can allow x-ray lasing is designed for different plasma and laser parameters are analyzed by means of EHYBRID code. Results are briefly discussed and as a future work the realization of the related experiment is mentioned.

Isolator displacements, floor accelerations, roof displacements, base shear and torsional moments are basic parameters that are considered in the design of seismically isolated structures. The aim of this study is to evaluate the effects of bidirectional earthquake excitations of near fault records on the response of base isolated structures in terms of basic parameters mentioned above. These parameters computed from nonlinear response history analysis (RHA) and they are compared with the parameters computed from equivalent lateral force procedure (ELF). Effect of asymmetry in superstructure is also examined considering mass eccentricity at each floor level. Torsional amplifications in isolator displacements, floor accelerations, roof displacements and base shear are compared for different level of eccentricities. Two buildings with different story heights are used in the analyses.The building systems are modeled in structural analysis program SAP2000. The scaling of ground motion data are taken from the study of &ldquo / Response of Isolated Structures Under Bi-directional Excitations of Near-fault ground Motions&rdquo / (Ozdemir, 2010). Each ground motion set (fault normal and fault parallel) are applied simultaneously for different range of effective damping of lead rubber bearing (LRB) and for different isolation periods.