660 Chemische Verfahrenstechnik
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A comprehensive workflow to analyze ensembles of globally inverted 2D electrical resistivity models
(2022)
Electrical resistivity tomography (ERT) aims at imaging the subsurface resistivity distribution and provides valuable information for different geological, engineering, and hydrological applications. To obtain a subsurface resistivity model from measured apparent resistivities, stochastic or deterministic inversion procedures may be employed. Typically, the inversion of ERT data results in non-unique solutions; i.e., an ensemble of different models explains the measured data equally well. In this study, we perform inference analysis of model ensembles generated using a well-established global inversion approach to assess uncertainties related to the nonuniqueness of the inverse problem. Our interpretation strategy starts by establishing model selection criteria based on different statistical descriptors calculated from the data residuals. Then, we perform cluster analysis considering the inverted resistivity models and the corresponding data residuals. Finally, we evaluate model uncertainties and residual distributions for each cluster. To illustrate the potential of our approach, we use a particle swarm optimization (PSO) algorithm to obtain an ensemble of 2D layer-based resistivity models from a synthetic data example and a field data set collected in Loon-Plage, France. Our strategy performs well for both synthetic and field data and allows us to extract different plausible model scenarios with their associated uncertainties and data residual distributions. Although we demonstrate our workflow using 2D ERT data and a PSObased inversion approach, the proposed strategy is general and can be adapted to analyze model ensembles generated from other kinds of geophysical data and using different global inversion approaches.
Thirteen N-butylpyridinium salts, including three monometallic [C4Py](2)[MCl4], nine bimetallic [C4Py](2)[(M1-xMxCl4)-M-a-Cl-b] and one trimetallic compound [C4Py](2)[(M1-y-zMyMz (c) Cl4)-M-a-M-b] (M=Co, Cu, Mn; x=0.25, 0.50 or 0.75 and y=z=0.33), were synthesized and their structure and thermal and electrochemical properties were studied. All compounds are ionic liquids (ILs) with melting points between 69 and 93 degrees C. X-ray diffraction proves that all ILs are isostructural. The conductivity at room temperature is between 10(-4) and 10(-8) S cm(-1). Some Cu-based ILs reach conductivities of 10(-2) S cm(-1), which is, however, probably due to IL dec. This correlates with the optical bandgap measurements indicating the formation of large bandgap semiconductors. At elevated temperatures approaching the melting points, the conductivities reach up to 1.47x10(-1) S cm(-1) at 70 degrees C. The electrochemical stability windows of the ILs are between 2.5 and 3.0 V.
Die Femtosekundendynamik nach resonanten Photoanregungen mit optischen und Röntgenpulsen ermöglicht eine selektive Verformung von chemischen N‐H‐ und N‐C‐Bindungen in 2‐Thiopyridon in wässriger Lösung. Die Untersuchung der orbitalspezifischen elektronischen Struktur und ihrer Dynamik auf ultrakurzen Zeitskalen mit resonanter inelastischer Röntgenstreuung an der N1s‐Resonanz am Synchrotron und dem Freie‐Elektronen‐Laser LCLS in Kombination mit quantenchemischen Multikonfigurationsberechnungen erbringen den direkten Nachweis dieser kontrollierten photoinduzierten Molekülverformungen und ihrer ultrakurzen Zeitskala.
The femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort time-scale.
This article draws lessons from experiences of developing the photovoltaic (PV) and onshore wind power sectors in China for the development of Chinese Concentrated Solar Power (CSP) into an internationally competitive industry. We analyze the sectoral development with a framework that expands on the concept of lead markets, identifying factors that determine whether domestic industrial development paths may or may not generate export success. We find that the Chinese CSP sector has good potential for becoming internationally competitive because of a strong Chinese knowledge base, a clear eye for product quality, standard-setting, and a focus on the high-efficiency and large-storage technological routes most likely to see growing demand in future international markets. Chinese solar towers are already cheaper than international competitors and so far, appear reliable. However, continued and stable deployment support for CSP, designed to reward dispatchable solar power generation, enabling continued domestic learning-by-doing and -interacting is likely required to realize this export potential. To date, Chinese CSP policy has done many things right and, if the domestic market is maintained through renewed support, has put the Chinese industry well on the path to international competitiveness.
Isoprene and beta-myrcene were polymerized by anionic polymerization in bulk and in the 'green' ether solvents cyclopentyl methyl ether and 2-methyltetrahydrofuran and, for comparison, in cyclohexane and tetrahydrofuran. The polydienes produced in bulk and in cyclohexane contained high amounts of 1,4 units (>90%) whereas those produced in ether solvents were rich in 1,2 and 3,4 units (36%-86%). Comparison of the microstructures and glass transition temperatures of the polydienes obtained in the various solvents suggests that conventionally used solvents can be substituted by environmentally more friendly alternatives.
Arsenic can occur in foods as inorganic and organic forms. Inorganic arsenic is more toxic than most watersoluble organic arsenic compounds such as arsenobetaine, which is presumed to be harmless for humans. Within the first German total diet study, total arsenic, inorganic arsenic, arsenobetaine, dimethylarsinic acid and monomethylarsonic acid were analyzed in various foods. Highest levels of total arsenic were found in fish, fish products and seafood (mean: 1.43 mg kg(-1); n = 39; min-max: 0.01-6.15 mg kg(-1)), with arsenobetaine confirmed as the predominant arsenic species (1.233 mg kg 1; n = 39; min-max: 0.01-6.23 mg kg (1)). In contrast, inorganic arsenic was determined as prevalent arsenic species in terrestrial foods (0.02 mg kg (1); n = 38; min-max: 0-0.11 mg kg (1)). However, the toxicity of arsenic species varies and measurements are necessary to gain information about the composition and changes of arsenic species in foods due to household processing of foods.
In the current work, the microstructure, hydrogen permeability, and properties of chromium nitride (CrNx) thin films deposited on the Inconel 718 superalloy using direct current reactive sputtering are investigated. The influence of the substrate bias voltage on the crystal structure, mechanical, and tribological properties before and after hydrogen exposure was studied. It was found that increasing the substrate bias voltage leads to densification of the coating. X-ray diffraction (XRD) results reveal a change from mixed fcc-CrN + hcp-Cr2N to the approximately stoichiometric hcp-Cr2N phase with increasing substrate bias confirmed by wavelength-dispersive X-ray spectroscopy (WDS). The texture coefficients of (113), (110), and (111) planes vary significantly with increasing substrate bias voltage. The hydrogen permeability was measured by gas-phase hydrogenation. The CrN coating deposited at 60 V with mixed c-CrN and (113) textured hcp-Cr2N phases exhibits the lowest hydrogen absorption at 873 K. It is suggested that the crystal orientation is only one parameter influencing the permeation resistance of the CrNx coating together with the film structure, the presence of mixing phases, and the packing density of the structure. After hydrogenation, the hardness increased for all coatings, which could be related to the formation of a Cr2O3 oxide film on the surface, as well as the defect formation after hydrogen loading. Tribological tests reveal that hydrogenation leads to a decrease of the friction coefficient by up to 40%. The lowest value of 0.25 +/- 0.02 was reached for the CrNx coating deposited at 60 V after hydrogenation.
Modular toolkit of multifunctional block copoly(2-oxazoline)s for the synthesis of nanoparticles
(2021)
Post-polymerization modification provides an elegant way to introduce chemical functionalities onto macromolecules to produce tailor-made materials with superior properties. This concept was adapted to well-defined block copolymers of the poly(2-oxazoline) family and demonstrated the large potential of these macromolecules as universal toolkit for numerous applications. Triblock copolymers with separated water-soluble, alkyne- and alkene-containing segments were synthesized and orthogonally modified with various low-molecular weight functional molecules by copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) and thiol-ene (TE) click reactions, respectively. Representative toolkit polymers were used for the synthesis of gold, iron oxide and silica nanoparticles.
Frequency-domain electromagnetic (FDEM) data are commonly inverted to characterize subsurface geoelectrical properties using smoothness constraints in 1D inversion schemes assuming a layered medium.
Smoothness constraints are suitable for imaging gradual transitions of subsurface geoelectrical properties caused, for example, by varying sand, clay, or fluid content. However, such inversion approaches are limited in characterizing sharp interfaces. Alternative regularizations based on the minimum gradient support (MGS) stabilizers can, instead, be used to promote results with different levels of smoothness/sharpness selected by simply acting on the so-called focusing parameter.
The MGS regularization has been implemented for different kinds of geophysical data inversion strategies. However, concerning FDEM data, the MGS regularization has only been implemented for vertically constrained inversion (VCI) approaches but not for laterally constrained inversion (LCI) approaches.
We present a novel LCI approach for FDEM data using the MGS regularization for the vertical and lateral direction. Using synthetic and field data examples, we demonstrate that our approach can efficiently and automatically provide a set of model solutions characterized by different levels of sharpness and variable lateral consistencies.
In terms of data misfit, the obtained set of solutions contains equivalent models allowing us also to investigate the non-uniqueness of FDEM data inversion.