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Eingeladener Vortrag
- nein (1030)
In this paper, a method to determine the complex dispersion relations of axially symmetric guided waves in cylindrical structures is presented as an alternative to the currently established numerical procedures. The method is based on a spectral decomposition into eigenfunctions of the Laplace operator on the cross-section of the waveguide. This translates the calculation of real or complex wave numbers at a given frequency into solving an eigenvalue problem. Cylindrical rods and plates are treated as the asymptotic cases of cylindrical structures and used to generalize the method to the case of hollow cylinders. The presented method is superior to direct root-finding algorithms in the sense that no initial guess values are needed to determine the complex wave numbers and that neither starting at low frequencies nor subsequent mode tracking is required. The results obtained with this method are shown to be reasonably close to those calculated by other means and an estimate for the achievable accuracy is given.
Bile acids are relevant markers for clinical research. This study reports the production of antibodies for isolithocholic acid, the isomer of the extensively studied lithocholic acid. The IgG titer and affinity maturation were monitored during the immunizations of three mice and two rabbits. In both animal models, polyclonal antibodies with a high selectivity and affinity were produced. The development of a direct competitive ELISA with a test midpoint of 0.69 ± 0.05 µg/L and a measurement range from 0.09–15 µg/L is reported. Additionally, the crystal structure of isolithocholic acid is described for the first time.
Pectin-water interactions: comparison of different analytical methods and influence of storage
(2015)
Interactions of pectin with water are essential for nearly all pectin applications. It was assumed that these interactions strongly depend not only on chemical molecular parameters but also on physical powder material properties and that they might be affected by storage. This was examined with nine different pectin samples from three suppliers. Storage at 60 °C and 80% humidity for two weeks was used in order to simulate long term storage at moderate conditions. Material properties were tested by measuring solid density and BET surface and by mercury porosimetry and X-ray analysis. Pectin-water interactions were examined with two different methods, a modified sorption method at αw around 1.0 and the capillary sucking method (Baumann method). After storage, the BET surface of the pectin samples was reduced, solid density was altered differently and crystalline structures became amorphous. It is assumed that storage at high heat and humidity caused particle surfaces softening, swelling and partly dissolution. The particle surfaces smoothed, small inter-particle voids were reduced or sealed and particles agglomerated. These alterations caused a reduced water uptake of stored pectins. In general, the accessibility of hydrophilic groups in pectin was more important for pectin-water interactions than their number. All applied methods for testing pectin-water interactions detected special sample properties and their combination allowed an extensive evaluation of the water binding properties.
The distribution and speciation of zinc were studied in the body of female specimens of the soil-inhabiting, plant-feeding nematode, Xiphinema vuittenezi treated with nano-ZnO and its bulk counterpart. Lyophilized nematodes were studied by X-ray absorption near edge structure spectrometry (XANES) in order to characterize the zinc speciation. Furthermore, in the cross-sections prepared by focused ion beam technique, elemental maps were obtained using the electron probe microanalysis (EPMA) technique. XANES spectra were collected from three different regions (head, midbody and tail region) of nematodes in case of two different treatments (50 mg/L bulk and nano-ZnO suspension, 24 h long treatment). The sample spectra were fitted by the spectra of several reference compounds, the main components of the fitted spectra are the following in all cases: bulk/nano-ZnO; ZnHis and Zn3(PO4)2 * xH2O. Consequently, partial biotransformation takes place for both treatments, histidine- and phosphate-rich ligands play dominant role in the binding of zinc. According to the result of the EPMA analysis, it can be established that the distribution of zinc correlates with the calcium and phosphorus distribution for both treatments. Considering the results of the investigations performed by the two microanalytical techniques, it is likely that calcium phosphate granules were formed in order to bind zinc and hereby to take part in zinc detoxification. Apparent difference in the behavior of bulk and nano-sized ZnO in the body of the investigated nematodes was not found.
Carrier gas hot extraction (CGHE) technique was used for measurement of hydrogen in press-hardened (and as delivered) condition of 22MnB5 steel primarily coated with a thin layer of Al–Si. The CGHE technique was applied using different temperature programs: isothermal heating, temperature step, and linear heating in solid state. The effusing hydrogen was measured using thermal conductivity device (TCD) and high resolution mass spectroscopy (MS). Single isothermal heating at 400 and 900 °C allowed determining absolute value of effusing hydrogen. The linear heating, also known as thermal desorption analysis (TDA), revealed temperature dependent hydrogen effusion peaks. The deconvolution of the TDA spectra by peak fitting allowed the calculation of hydrogen desorption energies for each peak. The results showed good agreement between hydrogen concentrations measured with MS and TCD. In addition, the as-received ferrite-perlite microstructure showed only hydrogen effusion above 400 °C. The subsequent press hardening process leads to hydrogen uptake in the microstructure. In general, the press-hardened 22MnB5 revealed a hydrogen concentration of 0.4 to 0.5 ppm. The biggest concentration was released at isothermal holding at 400 °C indicating reversibly trapped hydrogen. TDA results with different heating rates confirmed mostly diffusible and reversible trapped hydrogen due to calculated activation energies in the range from 4 to 20 kJ mol-1; it was ascertained that nearly 90 % of the hydrogen left the specimens below 400 °C. Melt extraction (ME) was performed to measure the total hydrogen amount (including the diffusible and trapped hydrogen) and showed that above 900 °C up to 1 ppm hydrogen is trapped.
We demonstrate the determination of crystal chirality using electron backscatter diffraction (EBSD) in the scanning electron microscope. The chirality of a-quartz as a space-group-dependent property is verified via direct comparison of experimental diffraction features to simulations using the dynamical theory of electron diffraction.
The paper presents an experimental program aiming at assessing the mechanical performance of rammed earth walls, namely under compression and shear loading. Axial compression and diagonal compression tests were carried out for this purpose, which allowed determining important mechanical parameters, such as compressive strength, Young's modulus, Poisson's ratio, shear strength and shear modulus. Furthermore, it allowed assessing the level of non-linear behaviour of the respective stress–strain relationships as well as the failure modes. The experimental results were then used in the calibration of numerical models (finite element method) for simulating the non-linear behaviour of rammed earth under shear loading. Both macro- and micro modelling approaches were considered for this purpose. The total strain rotating crack model was used to simulate the behaviour of the rammed earth material, while the Mohr–Coulomb failure criterion was used to simulate the behaviour of interfaces between layers. In general, the numerical models achieved good agreement with the experimental results, but uncertainties related to the definition of the input parameters required to perform a sensitivity analysis. The compressive strength, the Poisson's ratio, the tensile strength and the tensile fracture energy revealed to be the most important parameters in the analyses.
This article describes a simple and quick in silico method for the prediction of cytochrome P450 (CYP)-mediated hydroxylation of drug-like compounds. Testosterone and progesterone, two known substrates of CYP3A4, are used to test the method. Further, we apply the procedure to predict sites of hydroxylation of isomers of the flame retardant hexabromocyclododecane by CYP3A4. Within the method, the compound is rotated in the binding pocket of the cytochrome, so that each hydrogen under consideration is placed near the active centre. Afterwards, short molecular dynamics simulations are provided for each step of the rotation. All steps of the simulation are compared concerning the distances between the hydrogens and the active centre and the corresponding energies. The computational results correlate well with experimental results.