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The thermal treatment of Y-type Langmuir-Blodgett (LB) films formed from the amphiphilic derivative of 2,5- diphenyl-1,3,4-oxadiazole 1 results in changes of the molecular packing. These changes have been analysed by a combination of X-ray specular reflectivity data, X-ray grazing incidence diffraction data and scanning force microscopy images, On the basis of these experimental data we have simulated possible supramolecular structures, These simulations provide insight into the intermolecular interactions giving rise to the observed structural transitions. The crystalline structure induced by thermal treatment of the LB films is characterized by a uniaxial texture, which is correlated with the dipping direction during deposition of the LB film.
A promising replacement for the radioactive sources commonly encountered in ion mobility spectrometers is a miniaturized, energy-efficient photoionization source that produce the reactant ions via soft X-radiation (2.8 keV). In order to successfully apply the photoionization source, it is imperative to know the spectrum of reactant ions and the subsequent ionization reactions leading to the detection of analytes. To that end, an ionization chamber based on the photoionization source that reproduces the ionization processes in the ion mobility spectrometer and facilitates efficient transfer of the product ions into a mass spectrometer was developed. Photoionization of pure gasses and gas mixtures containing air, N-2, CO2 and N2O and the dopant CH2Cl2 is discussed. The main product ions of photoionization are identified and compared with the spectrum of reactant ions formed by radioactive and corona discharge sources on the basis of literature data. The results suggest that photoionization by soft X-radiation in the negative mode is more selective than the other sources. In air, adduct ions of O-2 - with H2O and CO2 were exclusively detected. Traces of CO2 impact the formation of adduct ions of O-2 - and Cl -(upon addition of dopant) and are capable of suppressing them almost completely at high CO2 concentrations. Additionally, the ionization products of four alkyl nitrates (ethylene glycol dinitrate, nitroglycerin, erythritol tetranitrate and pentaerythritol tetranitrate) formed by atmospheric pressure chemical ionization induced by X-ray photoionization in different gasses (air, N-2 and N2O) and dopants (CH2Cl2, C2H5Br and CH3I) are investigated. The experimental studies are complemented by density functional theory calculations of the most important adduct ions of the alkyl nitrates (M) used for their spectrometric identification. In addition to the adduct ions [M + NO3](-) and [M + Cl](-), adduct ions such as [M + N2O2](-), [M + Br](-) and [M+ I](-) were detected, and their gas-phase structures and energetics are investigated by density functional theory calculations. Copyright (C) 2016 John Wiley & Sons, Ltd.
The pleistocenic landscape in North Europe, North Asia and North America is spotted with thousands of natural ponds called kettle holes. They are biological and biogeochemical hotspots. Due to small size, small perimeter and shallow depth biological and biogeochemical processes in kettle holes are closely linked to the dynamics and the emissions of the terrestrial environment. On the other hand, their intriguing high spatial and temporal variability makes a sound understanding of the terrestrial-aquatic link very difficult. It is presumed that intensive agricultural land use during the last decades has resulted in a ubiquitous high nutrient load. However, the water quality encountered at single sites highly depends on internal biogeochemical processes and thus can differ substantially even between adjacent sites. This study aimed at elucidating the interplay between external drivers and internal processes based on a thorough analysis of a comprehensive kettle hole water quality data set. To study the role of external drivers, effects of land use in the adjacent terrestrial environment, effects of vegetation at the interface between terrestrial and aquatic systems, and that of kettle hole morphology on water quality was investigated. None of these drivers was prone to strong with-in year variability. Thus temporal variability of spatial patterns could point to the role of internal biogeochemical processes. To that end, the temporal stability of the respective spatial patterns was studied as well for various solutes. All of these analyses were performed for a set of different variables. Different results for different solutes were then used as a source of information about the respective driving processes. In the Quillow catchment in the Uckermark region, about 100 km north of Berlin, Germany, 62 kettle holes have been regularly sampled since 2013. Kettle hole catchments were determined based on a groundwater level map of the uppermost aquifer. The catchments were not clearly related to topography. Spatial patterns of kettle hole water concentration of (earth) alkaline metals and chloride were fairly stable, presumably reflecting solute concentration of the uppermost aquifer. In contrast, spatial patterns of nutrients and redox-sensitive solutes within the kettle holes were hardly correlated between different sampling campaigns. Correspondingly, effects of season, hydrogeomorphic kettle hole type, shore vegetation or land use in the respective catchments were significant but explained only a minor portion of the total variance. It is concluded that internal processes mask effects of the terrestrial environment. There is some evidence that denitrification and phosphorus release from the sediment during frequent periods of hypoxia might play a major role. The latter seems to boost primary production occasionally. These processes do not follow a clear seasonal pattern and are still not well understood.
The surface structures of crystals based on aromatic oxadiazoles were investigated by AFM. The crystal structure for 2,5-di(p-tolyl)-1,3,4-oxadiazole (DTO) differs from that of 2,5-di (4-methoxycarbonyl-phenyl)-1,3,4- oxadiazole (DMPO). In DMPO all molecules show parallel orientation to the surface in such a way that the surface is formed as well as by the nitrogen atoms of the heterocyclic rings and the methyl groups of the ester substituents. By contrast, the oxadiazole molecules in DTO crystals are oriented perpendicular to the crystal surface. The experimental data are interpreted by molecular modelling. It is shown that there is a difference between molecular structure of the surface, as detected by AFM, and the bulk structure determined by X-ray diffraction.
The structure of mono- and multilayers of amphiphilic disc-shaped pentaynes wa inbestigated by Brewsterangle microscopy, X-ray specular reflection and grazing incidence diffraction (GID). X-ray specular reflection experiments confirm the "edge on" arrangement of the molecular discs. The molecular modelling of the Langmuir-Blodgett (LB)- multilayers predicts a columnar in-plane packing of the molecules. A GID experiment with monochromatic synchrotron radiation was used to verify the predicted multilayer structure on molecular level, while the Brewsterangle microscopy gave a deeper insight in the monolayer in-plane structure on micron scale.