Techn. Universiẗat, Diss., 2006--Darmstadt.

Proteins are one of the most important molecules in biology. The wide range of functions of different proteins is also important for medical physics. Proteins are assembled by amino acids. These amino acids are connected by peptide bonds to form a protein. The function of a protein is decided by the composition and configuration of peptides, amino acids and their peptide bonds. Successful experiments with Xray Free-electron laser has lead to progress in structural biology, however there is still a need to crystallized samples in these experiments. In this project we have investigated three amino acids. These three amino acids are included in several protein that are hard to crystallize, glycine, valine and alanine. We have investigated their separate interatomic bonds by performing density functional calculations and evaluating the susceptibility of the bonds breaking in a typical time range of Xray Free-electron laser pulses. The results shows the fast dissipation of hydrogen atoms, bond shifting within the molecules during certain ionization degrees and the dissociation of the protein backbone after 20 fs.

A quantum mechanical state may be transferred between locations using quantum teleportation.Specically information encoded in the polarized state of a light pulse maybe teleported onto the collective spin state of an ensemble of atoms. This thesis providesa theoretical framework for achieving such a teleportation protocol experimentally.

Serial Femtosecond X-ray crystallography (SFX) is a rapidly growing experimental technique by which the structure of a crystalline sample may be determined. The X- rays arrive at the sample in pulse trains of the order of femtoseconds. Each X-ray pulse train hits a unique crystal at a random orientation and produces a diffraction pattern on the detector and series of patterns is obtained, which is the reason for the denomination "serial". Here, the radiation damage done to a sample during an SFX experiment was studied by simulating diffraction patterns including damage. Throughout, a model reference structure in the form of a reflection list was used to simulate patterns. The aim was to minimise the effects of damage through a correction based on available damage data. Firstly, a simulation case with made-up damage data was performed. The made-up data was used to modify the structure factors such that they would appear damaged. After structural reconstruction, the same data was used to correct for the damage. This was done as a validation of the method pipeline. Secondly, a more realistic case, with actual simulated damage data and a distribution of incident intensities was carried out. The expectation value of the distribution was used to correct for damage. It is found for both cases that the damage correction improves the agreement between simulated data and the original model. This is a first step toward successfully correcting for radiation damage which would be a big step forward for SFX.

Clinical heavy ion beams provide the most accurate means of external radiation treatment of tumors available. The study of energetic heavy ions on individual cells have been hampered by shortcomings in available detector technology. The fluorescence nuclear track detector developed by the Landauer Inc. is a small chiplike detector with all the properties needed for these kinds of studies. It is biocompatible, autoclavable, does not require post-irradiation chemical processingand allows the readout of a sufficient number of physical parameters for the determination of a particle’s radiobiological and physical properties. Previous studies in clinical spread-out Bragg peaks have shown a discrepancy in what is detected to what is seen in Monte Carlo radiation transport simulations. While the fluence of heavy primary ions agrees to within one percent, the detection of fragments is underestimated by at least an order of magnitude. In this thesis the performance of the track-recording has been assessed for light ion fragmentsfrom hydrogen, helium and carbon primary particles in physically optimised spread-out Braggpeaks. The underestimation of light ion fragments for carbon beams, mentioned in previousstudies, was reproduced. The underestimation of light ion fragments is prevalent also for helium primary particles. No significant amount of lost tracks are seen in hydrogen beams. The analysis verifies the hypothesis that the detection of large angle trajectories for light ion fragments is not a principal limitation of the detector. The underestimation most probably stems from some limiting features of the readout and image analysis procedure.

Aus der Einleitung: "Qualität nimmt als Wettbewerbsfaktor eine immer größere Rolle ein. Damit wächst auch der Bedarf an schneller Messtechnik zur präzisen geometrischen Erfassung unterschiedlicher Werkstücke. Ein weiterer Grund für diesen steigenden Bedarf sind der zunehmende Automatisierungsgrad und die Fertigungsgeschwindigkeit in der Produktion (Pfeifer 1998). Der Vorteil der optischen 3D-Messung gegenüber konventioneller Koordinatenmesstechnik besteht vor allem in der höheren Erfassungsgeschwindigkeit. Taktile Messgeräte können im Vergleich nur sehr wenige Messpunkte in einer bestimmten Zeit digitalisieren, optische Messgeräte hingegen große Flächen in wenigen Sekunden (Berndt 2008). Des Weiteren ist die optische Messung im Gegensatz zur taktilen Messung berührungslos, wodurch Schäden am Werkstück oder direkte Einflüsse des Werkstücks (weiche Oberflächen) auf die Messergebnisse vermieden werden. In der Fertigungsmesstechnik kommen optische Verfahren vorwiegend zur Bestimmung geometrischer Kenngrößen wie Abstand, Form, Profil oder Oberflächenstruktur zum Einsatz (Pfeifer 1998). So können z. B. in der Automobilindustrie Blechbauteile auf Ihre Maßhaltigkeit hin untersucht werden."

In this project laser absorption spectroscopy was performed on a flame in a Fabry-Pérot cavity, using an optical frequency comb. Optical frequency comb spectroscopy is a technique that allows broadband ultra-sensitive detection of molecular species in gas phase. Optical frequency combs are generated by femtosecond mode-locked lasers, which generate short pulses and whose spectrum consists of a comb of sharp laser lines covering a broad spectral range. Doing spectroscopy with optical frequency combs can hence be compared to measurements with thousand of synchronised continuous wave lasers simultaneously, which enables broadband sensitive measurements in short acquisition times. A Vernier spectrometer uses the filtering ability of the cavity to allow sequential transmission of parts of the frequency comb spectrum. Its technical simplicity and robustness make it a good candidate for measuring in turbulent environments. The aim of the project was to implement continuous-filtering Vernier spectroscopy in a setup for measuring absorption spectra in air and in a flame. This was done by using an Er:fiber femtosecond laser emitting in the near-infrared wavelength range and a Fabry-Pérot cavity containing the flame. The cavity, which consists of two highly reflective mirrors, lets the light of the comb interact with the molecules in the flame for each of the many round-trips it perform; thus increasing the sensitivity to absorption. An active locking mechanism was implemented to stabilize the coupling of the optical frequency comb to the cavity. The locking allowed multiple measurements to be averaged which reduced noise. A galvanometer scanner was added to the system which was used to measure a broad part of the comb spectrum. Hot water absorption lines were detected in the swept comb spectrum and a candidate absorption peak for OH absorption was recorded. The spectrometer today has opportunities for improvements. A frequency calibration should be implemented which is essential for making estimates of reactant/product concentrations in combustion processes.

The recent discovery of Cr4AlB4, a laminated ternary metal boride belonging to the family of layered MAB-phases, where the transition metal boride layers are interleaved by an A layer, has spurred theoretical investigation for novel M4AlB4 phases. In this study, first-principles calculations were applied in order to investigate the thermodynamical stability and mechanical properties of M4AB4 where M = Cr, Hf, Mo, Nb, Ta, Ti, V, W, Zr while the A layer was kept fixed as Al. The thermodynamical stability calculations validate the recently discovered Cr4AlB4 phase’s stability and suggest the neighboring phase Mo4AlB4 to be stable. Additionally, the phases Mo3AlB4, Mo2AlB2, Ti4AlB4 and Ti2AlB2 indicates phases close to stable with a formation enthalpy within the range of 0 < ∆H < 25 meV per atom compared to competing phases. Hence dynamical stability investigations were carried out, which indicates Mo4AlB4 to be dynamically stable. The stability of Mo4AlB4 does encourage synthesizing attempts to be kept in mind as a future project. Phase stability trends of the 111, 212, 314 and 414 compositions were discovered, where a 212, 314 and 414 composition is seen to be more stable for an M-element with lower electron configuration. Furthermore, the mechanical properties of the 414 compositions were investigated by systematically straining the unit cell in different directions. The bulk-, shear- and Young’s-modulus were derived and are presented, where Ti4AlB4 demonstrates values similar to the commended Ti2AlC MAX-phase. Finally, ductility plots are presented which purposes a linear trend between the elements of group IV, V and VI. Based on the results, further studies with a focus on the temperature and magnetization’s impact on the stability and mechanical properties are suggested.

This master’s thesis is focused on the analysis, design and creation of an information system created for ophthalmic opticians. This information system will accompany users in the vast majority of processes associated with the operation of the optician's branch.

Die entsprechend der Quellstärke größte Fraktion des atmosphärischen Aerosols ist der natürliche Grobstaub (Seesalz, Mineralstaub und primär biologische Partikel). Nahezu alle natürlichen Grobstaubpartikel in trockener Phase weisen mehr oder weniger starke Abweichungen von der sphärischen Form auf. Der Einfluss der Asphärizität auf die aerodynamischen und optischen Eigenschaften kann durch sogenannte Formfaktoren unter Verwendung einer Referenzgröße berücksichtigt werden. Für wissenschaftliche Fragestellungen, die sowohl auf aerodynamischen wie auch optischen Aspekten beruhen, bedarf es einer vollständigen Betrachtung des Einflusses der Partikelmorphologie, um ein physikalisch plausibles Ergebnis zu erhalten. Gegenstand dieser Arbeit ist die Analyse der Relationen zwischen aerodynamischen und optischen Eigenschaften. Ziel ist die approximative Darstellung der optischen Formfaktoren durch den aerodynamischen Formfaktor als Maßzahl der Asphärizität. Hierfür wurden sowohl geometrische Formparameter als auch aerodynamische und optische Formfaktoren für ein Ensemble von regelmäßigen und unregelmäßigen Partikeln simuliert. Der Approximation der optischen Formfaktoren durch den aerodynamischen Formfaktor werden theoretische Überlegungen und Ergebnisse numerischer Simulationen vorangestellt. Die optischen Formfaktoren sind dabei primär eine Funktion des Größenparameters (Partikelgröße und Wellenlänge) und des aerodynamischen Formfaktors. In Laborexperimenten wurden beide Abhängigkeiten unter Verwendung von Proben mit Partikeln unterschiedlicher Asphärizität validiert. Die resultierende Approximation ermöglicht eine einfache und konsistente Beschreibung des Einflusses der Partikelmorphologie auf die aerodynamischen und optischen Eigenschaften. Dies ist eine unabdingbare Voraussetzung für eine genauere Analyse von Partikeleigenschaften, die aus aerodynamisch und optisch basierten In-situ-Messungen abgeleitet werden.