Size‐Tunable Micron‐Bubbles Based on Fluorous–Fluorous Interactions of Perfluorinated Dendritic Polyglycerols

This paper describes the behavior of various generations of polyglycerol dendrimers that contain a perfluorinated shell. The aggregation in organic solvents is based on supramolecular fluorous–fluorous interactions, which can be described by means of ¹⁹F NMR spectroscopy. In order to study the interaction and aggregation phenomena of dendrimers with perfluorinated shell and perfluoro‐tagged guest molecules we investigated [G3.5]‐dendrimer with a perfluorinated shell in the presence of perfluoro‐tagged disperse red. Noteworthy, the interaction intensities varied in an unexpected manner depending on the equivalents of perfluoro‐tagged guest molecules added to the dendrimers in solution which then formed supramolecular complexes based on fluorous–fluorous interactions. We found that these complexes aggregated around residual air in the solvent to form stable micron‐sized bubbles. Their sizes correlated with the interaction intensities measured for certain dendrimer–guest molecule ratios. Degassing of the solutions led to a quasi phase separation between organic and fluorous phase, whereby the dendrimers formed the fluorous phases. Regassing the sample with air afforded bubbles of the initial size again.     

Graphene as a reversible spin manipulator of molecular magnets

One of the primary objectives in molecular nanospintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this Letter, we demonstrate by first principles density functional calculations, as well as second order perturbation theory, that a strain induced change of the spin state, from S=1→S=2, takes place for an iron porphyrin (FeP) molecule deposited at a divacancy site in a graphene lattice. The process is reversible in the sense that the application of tensile or compressive strains in the graphene lattice can stabilize FeP in different spin states, each with a unique saturation moment and easy axis orientation. The effect is brought about by a change in Fe-N bond length in FeP, which influences the molecular level diagram as well as the interaction between the C atoms of the graphene layer and the molecular orbitals of FeP.     

Surface termination of BaTiO3 (001) single crystals: A combined electron spectroscopic and theoretical study

The surface termination of oxide surfaces is of crucial importance for the growth of a second material like metals or other oxides. In this study we have investigated the surface of a BaTiO₃ (001) single crystal during sample preparation by various electron spectroscopic methods. It is shown by X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS) and metastable induced electron spectroscopy (MIES) that during sputtering a Ba rich overlayer is formed, in which the Ba²⁺ ions are under coordinated. Below this layer, an oxygen deficient BaTiO₃ layer is found. During annealing, we observe the reformation of the crystalline structure. UP and MIE spectra provide clear evidence of a BaO terminated surface. X-ray photoelectron diffraction studies support this result, comparing recorded polar angle scans with calculated intensity modulations using multiple scattering cluster models.     

Smoothed performance guarantees for local search

We study popular local search and greedy algorithms for standard machine scheduling problems. The performance guarantee of these algorithms is well understood, but the worst-case lower bounds seem somewhat contrived and it is questionable whether they arise in practical applications. To find out how robust these bounds are, we study the algorithms in the framework of smoothed analysis, in which instances are subject to some degree of random noise. While the lower bounds for all scheduling variants with restricted machines are rather robust, we find out that the bounds are fragile for unrestricted machines. In particular, we show that the smoothed performance guarantee of the jump and the lex-jump algorithm are (in contrast to the worst case) independent of the number of machines. They are  \(\Theta (\phi )\) and  \(\Theta (\log \phi )\) , respectively, where  \(1/\phi \) is a parameter measuring the magnitude of the perturbation. The latter immediately implies that also the smoothed price of anarchy is  \(\Theta (\log \phi )\) for routing games on parallel links. Additionally, we show that for unrestricted machines also the greedy list scheduling algorithm has an approximation guarantee of   \(\Theta (\log \phi )\) .     

On the benefits of ODT-based stochastic turbulence modeling

We summarize the group's progress in applying, analyzing, and improving ODT and ODT-based stochastic turbulence models like ODTLES. Compared to DNS these models span a wider range of scales while compared to RANS/LES (i) the molecular effects are retained and (ii) no assumption of scale separation is made. In this regard ODTLES has more properties of DNS than of standard LES. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

An accelerated simulation method of medium density wood fiber boards

An accelerated micro-scale simulation method for the prediction of the stiffness of medium density fiber boards is proposed with the aim to increase the speed of the coupled micro-macro simulation and to study the influence of fiber orientation on material properties. The stiffness is interpolated between loads in a n-dimensional simplex figure, which is constructed in a macroscopic strain, temperature, moisture, time and other load. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Error-Controlled Model Order Reduction of Second Order Systems with Adaptive Choice of Shifts and Order

This contribution summarizes a novel approach to error-controlled model order reduction of second order systems, i. e. a new way to find a reduced order model of specified approximation quality. To this end, starting from a particular state space realization of the model, one performs multiple reduction steps and increments the reduced model until (computationally affordable) rigorous global error bounds fall below the prescribed limit. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Software tool for mining liquid chromatography/multi‐stage mass spectrometry data for comprehensive glycerophospholipid profiling

Electrospray ionization mass spectrometry (ESI‐MS) has emerged as an indispensable tool in the field of lipidomics. Despite the growing interest in lipid analysis, there are only a few software tools available for data evaluation, as compared for example to proteomics applications. This makes comprehensive lipid analysis a complex challenge. Thus, a computational tool for harnessing the raw data from liquid chromatography/mass spectrometry (LC/MS) experiments was developed in this study and is available from the authors on request. The Profiler‐Merger‐Viewer tool is a software package for automatic processing of raw‐data from data‐dependent experiments, measured by high‐performance liquid chromatography hyphenated to electrospray ionization hybrid linear ion trap Fourier transform mass spectrometry (FTICR‐MS and Orbitrap) in single and multi‐stage mode. The software contains three parts: processing of the raw data by Profiler for lipid identification, summarizing of replicate measurements by Merger and visualization of all relevant data (chromatograms as well as mass spectra) for validation of the results by Viewer. The tool is easily accessible, since it is implemented in Java and uses Microsoft Excel (XLS) as output format. The motivation was to develop a tool which supports and accelerates the manual data evaluation (identification and relative quantification) significantly but does not make a complete data analysis within a black‐box system. The software's mode of operation, usage and options will be demonstrated on the basis of a lipid extract of baker's yeast (S. cerevisiae). In this study, we focused on three important representatives of lipids: glycerophospholipids, lyso‐glycerophospholipids and free fatty acids. Copyright © 2010 John Wiley & Sons, Ltd.     

Stochastic quantum molecular dynamics for finite and extended systems

We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel, M. Di Ventra, Phys. Rev. B 80 (2009) 212303] to describe coupled electron-ion dynamics in open quantum systems. As example applications of the method we consider both finite systems with and without ionic motion, as well as describe its applicability to extended systems in the limit of classical ions. The latter formulation allows the study of important phenomena such as decoherence and energy relaxation in bulk systems and surfaces in the presence of time-dependent fields.