Importance of structural motifs in liquid hydrogen fluoride

The investigation of liquid phases by means of accurate electronic structure methods is a demanding task due to the high computational effort. We applied second-order M?ller-Plesset perturbation theory and high-level quantum chemical calculations using the coupled-cluster method with single, double and perturbative triple excitations in combination with Dunnings correlation-consistent basis sets up to quintuple ζ quality. Based on these calculations, we extrapolated the correlation energy to the basis set limit in order to improve the results even further. For comparison to the correlated electronic structure methods, density functional calculations employing different functionals are presented as well. The investigated species are a cyclic pentamer as well as a set of branched structures. The quantum cluster equilibrium method is employed for the investigation of the liquid-phase structure of hydrogen fluoride. The pentamer is found to be present to a high extent and in the case of the MP2/QZVP data, its presence improves the results significantly. Accounting for branched structures slightly improves results, so that they are found to be present but not to dominate in liquid hydrogen fluoride. Concerning both the interaction energy and the result of the quantum cluster equilibrium calculation the basis set has a major influence, whereas the difference between M?ller-Plesset perturbation theory and coupled-cluster calculations is less pronounced.     

Mixed conductivity in nanocrystalline highly acceptor doped cerium oxide thin films under oxidizing conditions

We report on the investigation of 10 mol% gadolinium-doped cerium oxide thin films of various microstructures prepared by pulsed laser deposition. Depending on substrate, growth conditions and hence microstructure, the electric conductivity values vary considerably by several orders of magnitude. Remarkably, in the sample with the highest grain boundary density, we even have evidence of substantial electronic conductance under oxidizing conditions despite the large acceptor level. This possibly surprising result can be explained by an increased space charge potential at the grain boundaries in combination with the small grain size of 10 nm that leads to an enrichment of excess electrons while the ion conduction is simultaneously blocked by vacancy-depleted regions.     

Reactive Nanoparticles Derived from Polysaccharide Phenyl Carbonates

Polysaccharide (PS) based nanoparticles (NP) are of great interest for biomedical applications. A key challenge in this regard is the functionalization of these nanomaterials. The aim of the present work was the development of reactive PS-NP that can be coupled with an amino group containing compounds under mild aqueous conditions. A series of cellulose phenyl carbonates (CPC) and xylan phenyl carbonates (XPC) with variable degrees of substitution (DS) was obtained by homogeneous synthesis. The preparation of PS-NP by self-assembling of these hydrophobic derivatives was studied comprehensively. While CPC mostly formed macroscopic aggregates, XPC formed well-defined spherical NP with diameters around 100 to 200 nm that showed a pronounced long-term stability in water against both particle aggregation as well as cleavage of phenyl carbonate moieties. Using an amino group functionalized dye it was demonstrated that the novel XPC-NP are reactive towards amines. A simple coupling procedure was established that enables direct functionalization of the reactive NP in an aqueous dispersion. Finally, it was demonstrated that dye functionalized XPC-NP are non-cytotoxic and can be employed in advanced biomedical applications.     

Potentiometrie

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Bestimmung von Kohlenoxyd im Blut

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Kobalt und Nickel

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Verallgemeinerung des Brouwerschen Invarianzsatzes der Dimensionszahl mittels eines allgemeinen Stetigkeitsbegriffes von Abbildungen mehrfach geordneter Mengen

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Filmbildung aus Emulsionen,II

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Ueber einige Ozonwirkungen

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