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Eingeladener Vortrag (wissenschaftliche Konferenzen)
- nein (1)
Theophylline has been used as an active pharmaceutical ingredient (API) in the treatment of pulmonary diseases, but due to its low water solubility reveals very poor bioavailability. Based on its different hydrogen-bond donor and acceptor groups, theophylline is an ideal candidate for the formation of cocrystals. The crystal structure of the 1:1 benzamide cocrystal of theophylline, C7H8N4O2·-C7H7NO, was determined from synchrotron X-ray powder diffraction data. The compound crystallizes in the tetragonal space group P41 with four Independent molecules in the asymmetric unit. The molecules form a hunter’s fence packing.
The crystal structure was confirmed by dispersion-corrected DFT calculations.
The possibility of salt formation was excluded by the results of Raman and 1H solid-state NMR spectroscopic analyses.
Dieses Dokument beschreibt das Verfahren Schallemissionsanalyse zur Detektion von Spanndrahtbrüchen in Spannbetonbrücken im Rahmen einer kontinuierlichen Überwachung. Die Überwachung mit Schallemission liefert eine Aussage über die Anzahl von Spanndrahtbrüchen innerhalb des Überwachungszeitraumes und innerhalb der Reichweite der installierten Sensoren. Mit dem Verfahren können die Spanndrahtbrüche lokalisiert werden. Auf Basis einer weitgehend automatisierten Datenanalyse stehen Informationen über Drahtbrüche kurzfristig nach dem Ereignis zur Verfügung.
Der Anwendungsbereich des Dokuments umfasst Brücken- und Ingenieurbauwerke mit Spanndrähten mit sofortigem oder nachträglichem Verbund. Spannsysteme ohne Verbund fallen nicht in den Anwendungsbereich. Die beschriebenen Verfahren können auf Spannsysteme ohne Verbund übertragen werden. Mit dem Verfahren Schallemissionsanalyse ist es nicht möglich, Spanndrahtbrüche zu finden, die vor dem Beginn der Überwachung entstanden sind.
Das Dokument richtet sich an Baulastträger, Anbieter und Betreiber von Monitoringsystemen auf Basis der Schallemissionsanalyse sowie Ingenieurbüros, welche die Ergebnisse der Überwachung bewerten und Maßnahmen daraus ableiten. Es gibt Hinweise zur Planung, Ausschreibung, Installation und zum Betrieb von Monitoringsystemen zur Detektion von Spanndrahtbrüchen mit Schallemission sowie zur Überprüfung der Funktion installierter Systeme. Zur Funktionskontrolle werden Signale mit der Referenzquelle am Bauwerk ausgelöst. Diese Signale sind zu detektieren, innerhalb der vorgegebenen Genauigkeit zu lokalisieren und die vorgegebene Alarmkette muss angestoßen werden.
AbstractSpannungsrisskorrosion stellt Brückenbetreiber vor immense Herausforderungen, da sie zu gravierenden Schäden an den Spanngliedern führen kann und gleichzeitig die Methoden zur frühzeitigen Schadenserkennung und Tragfähigkeitskontrolle stark eingeschränkt sind. In diesem Kontext hat sich die Schallemissionsanalyse (SEA) zur Detektion von Spanndrahtbrüchen als bedeutsame Methode etabliert. Diese Technologie bietet einzigartige Vorteile und kann einen wichtigen Beitrag zur Sicherstellung des Weiterbetriebs gefährdeter Bauwerke liefern. Gleichzeitig erfordert die Anwendung der SEA tiefgehende spezialisierte Fachkenntnisse. Mit der zunehmenden Verbreitung und dem steigenden Interesse an dieser Methode ist auch der Bedarf an standardisierten Prozessen und Qualitätskontrollen gewachsen. Diesen Bedarf hat der Fachausschuss Schallemissionsprüfung der DGZfP erkannt und die Richtlinie SE 05 entwickelt. Diese Richtlinie setzt klare Standards und bietet umfassende Anleitung für die Implementierung und Anwendung der Schallemissionsanalyse zur Detektion von Spanndrahtbrüchen.
Silicon surface passivation with atomic layer deposited (ALD) thin films has gained more and more interest in the PV community in recent years. With ALD good film quality, accurate thickness control and conformity are reached. Furthermore, ALD is capable of coating difficult substrates such as nanostructured surfaces with the same accuracy as flat surfaces. A variety of materials such as Al2O3, TiO2 and HfO2 demonstrate good surface passivation quality both for front and rear surface of silicon solar cells. In addition of providing good surface passivation, thin films with high refractive index e.g. HfO2, TiO2 and AlN can act simultaneously as antireflection coatings when applied on the front surface of the device. Hence, ALD thin films can reduce both electrical and reflective losses in solar cells.
Thorough investigation of the optical properties of these layers is crucial for several reasons related to their production and use. Optical measurements provide a fast, easy, non-destructive, and in situ capable approach to quality assurance for photovoltaic devices. As the function of the final device is optical, optimisation of the device performance relies strongly on the knowledge of the wide-range dielectric function of the thin layers. In this contribution, we determined the optical constants of ALD generated layers of AlN, Al2O3, TiO2, and HfO2 in a wide spectral range covering the near ultraviolet and the mid-infrared regions by means of spectroscopic ellipsometry. By combining data from a UV-Vis-NIR ellipsometer (Woollam M2000DI) and an FTIR ellipsometer (Sentech Sendira), we can determine the optical constants alongside with the layer thicknesses from one large set of spectroscopic measurements. We consider this a contribution to the metrological treatment of stratified and structured thin films in the optical range by polarisation-sensitive measurement methods.
Commercially available linear alkylbenzenesulfonates (LASs) are a mixture of various homologues and isomers, leading to 20 major species. In this work we investigated the commercial product by liquid chromatography-solid phase extraction-nuclear magnetic resonance spectroscopy-mass spectrometry (LC-SPE-NMR/MS). The commercial product was separated into 17 fractions by liquid chromatography (LC). After chromatographic separation, 5% of the flow was split to a mass spectrometer (MS) while 95% was send to post-column solid phase extraction cartridges for enrichment of the analytes (LC-SPE). After elution from the SPE-cartridges a NMR-spectrometer equipped with a cryo-probe was used for the characterisation of the different LASs species. For the first time H-1-1D and H-H-COSY spectra for 14 LASs species out of 20 major isomers are presented, whereas the 6 remaining species are detected as mixtures in 3 H-1-1D and H-H-COSY spectra. These data were used to correlate the chromatographic retention of the LASs isomers to the substitution pattern of the alkyl chain.
Hands-off linear interaction energy approach to binding mode and affinity estimation of estrogens
(2013)
With this work we target the development of a predictictive model for the identification of small molecules which bind to the estrogen receptor alpha and, thus, may act as endocrine disruptors. We propose a combined thermodynamic approach for the estimation of preferential binding modes along with corresponding free energy differences using a linear interaction energy (LIE) ansatz. The LIE model is extended by a Monte Carlo approach for the computation of conformational entropies as recently developed by our group. Incorporating the entropy contribution substantially increased the correlation with experimental affinity values. Both squared coefficients for the fitted data as well as the more meaningful leave-one-out cross-validation of predicted energies were elevated up to rFit2 = 0.87 and qLOO2 = 0.82, respectively. All calculations have been performed on a set of 31 highly diverse ligands regarding their structural properties and affinities to the estrogen receptor alpha. Comparison of predicted ligand orientations with crystallographic data retrieved from the Protein database pdb.org revealed remarkable binding mode predictions.
Covalent organic frameworks (COFs) containing well-defined redox-active groups have become competitive materials for next-generation batteries. Although high potentials and rate performance can be expected, only a few examples of p-type COFs have been reported for charge storage to date with even fewer examples on the use of COFs in multivalent ion batteries. Herein, we report the synthesis of a p-type highly porous and crystalline azatruxene-based COF and its application as a positive electrode material in Li- and Mg-based batteries. When this material is used in Li-based half cells as a COF/carbon nanotube (CNT) electrode, a discharge potential of 3.9 V is obtained with discharge capacities of up to 70 mAh g−1 at a 2 C rate. In Mg batteries using a tetrakis(hexafluoroisopropyloxy)borate electrolyte, cycling proceeds with an averge discharge voltage of 2.9 V. Even at a fast current rate of 5 C, the capacity retention amounts to 84% over 1000 cycles.
In the presented work, the potential of fiber-optic distributed acoustic sensing (DAS) for detection of small gas pipeline leaks (<1%) is investigated. Helical wrapping of the sensing fiber directly around the pipeline is used to increase the system sensitivity for detection of weak leak-induced vibrations. DAS measurements are supplemented with reference accelerometer data to facilitate analysis and interpretation of recorded vibration signals. The results reveal that a DAS system using direct fiber application approach is capable of detecting pipeline natural vibrations excited by the broadband noise generated by the leaking medium. In the performed experiment, pipeline vibration modes with acceleration magnitudes down to single ug were detected. Simple leak detection approach based on spectral integration of time-averaged DAS signals in frequency domain was proposed. Potential benefits and limitations of the presented monitoring Approach were discussed with respect to its practical applicability. We demonstrated that the approached is potentially capable of detection and localization of gas pipeline leaks with leak rates down to 0.1% of the pipeline flow volume and might be of interest for monitoring of short- and medium-length gas pipelines.