Material order‐independent interface reconstruction using power diagrams

We have developed a new, multi‐material, piecewise linear interface reconstruction method that correctly locates the position of each material in the mesh cell and matches the required volume fractions with no material ordering required. This is different from other volume tracking interface reconstruction methods in which an improper material ordering may result in materials being incorrectly located within the cell. The new method utilizes a type of weighted Voronoi diagram, known as a power diagram, to reconstruct the interface from approximate material locations derived either from a particle model or quadrature formula. It works on structured and general polygonal grids, for an arbitrary number of materials and can be naturally extended to three dimensions. Published in 2007 by John Wiley & Sons, Ltd.     

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Formation of self-supporting reversible cellular networks in suspensions of colloids and liquid crystals

In mixtures of thermotropic liquid crystals with spherical poly (methyl methacrylate) particles, self-supporting networklike structures are formed during slow cooling past the isotropic-to-nematic phase transformation. To characterize the process of network formation in terms of morphology, phase transformation kinetics, and mechanical properties, we have combined data from polarization and laser scanning confocal microscopy with calorimetric, NMR, and rheological results. Our data suggest that the mechanism of network formation is dominated by a broadened temperature and time interval of phase transformation rather than by particle size or concentration. The observation that the width of the transformation interval strongly depends on sample preparation supports the hypothesis that a third component, most likely alkane remnants slowly liberated from the particles, plays a crucial role. In addition, calorimetric findings for liquid crystal/colloid mixtures, heated and cooled up to 13 times, point to separation of the liquid crystal into two compartments with different phase transformation kinetics. This could be explained by redistribution and enrichment of alkane in the particle-composed network walls. A further increase of the storage modulus, G', and incomplete dissolution of the networks in the isotropic state indicate that the formation of two compartments during repeated temperature cycles stabilizes the network and confers strong memory effects.     

Fast phase unwrapping algorithm for interferometric applications

A wide range of interferometric techniques recover phase information that is mathematically wrapped on the interval (-pi, pi). Obtaining the true unwrapped phase is a longstanding problem. We present an algorithm that solves the phase unwrapping problem, using a combination of Fourier techniques. The execution time for our algorithm is equivalent to the computation time required for performing eight fast Fourier transforms and is stable against noise and residues present in the wrapped phase. We have extended the algorithm to handle data of arbitrary size. We expect the state of the art of existing interferometric applications, including the possibility for real-time phase recovery, to benefit from our algorithm.     

Breakdown of weak-field magnetotransport at a metallic quantum critical point

We show how the collapse of an energy scale in a quantum critical metal can lead to physics beyond the weak-field limit usually used to compute transport quantities. For a density-wave transition we show that the presence of a finite magnetic field at the critical point leads to discontinuities in the transport coefficients as temperature tends to zero. The origin of these discontinuities lies in the breakdown of the weak-field Jones-Zener expansion which has previously been used to argue that magnetotransport coefficients are continuous at simple quantum critical points. The presence of potential scattering and magnetic breakdown rounds the discontinuities over a window determined by tauDelta < 1 where Delta is the order parameter and tau is the quasiparticle elastic lifetime.     

The unusual bifunctional catalysis of epimerization and desaturation by carbapenem synthase

High-level ab initio calculations have been used to study the mechanism for the conversion of (3S,5S)-carbapenam to the biologically active beta-lactam antibiotic, (5R)-carbapenem, catalyzed by carbapenem synthase. This process involves epimerization at C5 and desaturation at C2/C3. Our calculations suggest that the reaction proceeds via initial abstraction of the C5 hydrogen atom, followed by epimerization. In addition, we have identified an attractive mechanism for coupling the epimerization and desaturation in thermodynamically favorable steps with the aid of an external reductant. Other mechanisms that have been examined have significantly higher energy requirements or do not appear to be consistent with available experimental evidence.     

Phosphine dissociation on the Si(001) surface

Density functional calculations are performed to identify features observed in STM experiments after phosphine (PH3) dosing of the Si(001) surface. On the basis of a comprehensive survey of possible structures, energetics, and simulated STM images, three prominent STM features are assigned to structures containing surface bound PH2, PH, and P, respectively. Collectively, the assigned features outline for the first time a detailed mechanism of PH3 dissociation and P incorporation on Si(001).     

Sensitivity to disorder of the metallic state in the ruthenates

We report the results of transport measurements on SrRuO3, Sr3Ru2O7, and CaRuO3. In SrRuO3 and Sr3Ru2O7, our findings are consistent with the predictions of Fermi liquid theory, in contrast to previous reports based on samples with much shorter mean free paths. In CaRuO3, however, a T1.5 power law is seen in the resistivity in the high purity samples studied here. Our work gives concrete evidence that even the metallic state of the ruthenates is highly sensitive to disorder.     

Electroluminescent zinc(II) bis(8-hydroxyquinoline): structural effects on electronic states and device performance

We present direct evidence for stable oligomers in vacuum-deposited thin films of zinc(II) bis(8-hydroxyquinoline) (Znq(2)). The tetramer [(Znq(2))(4)] is the energetically favored configuration in both the single crystal and the vacuum-deposited thin film. Oligomerization leads to distinct, symmetry-driven differences between the electronic states in Znq(2) and those in the archetypal organic electroluminescent molecule tris(8-hydroxyquinoline) aluminum (Alq(3)). In the case of the Znq(2) tetramer, symmetry leads to an extended network of overlapping pyridyl and phenolato moieties in the solid film. Analysis of the electronic structure of (Znq(2))(4) calculated by ab initio Hartree-Fock (HF) methods reveals a localization and energy shift of high-lying occupied and low-lying unoccupied states on symmetry related ligands located on opposite sides of the supramolecular structure resulting in a dipole moment for (Znq(2))(4) tetramer close to zero. The optimal pi-overlap pathways, altered charge distributions, and extended electronic states of tetrameric Znq(2) may be expected to enable low operating voltage organic light-emitting devices (OLEDs) based on Znq(2). We present preliminary evidence that the operating voltage of (Znq(2))(4)-based OLEDs is indeed lower than that of identical devices made with Alq(3). Strategic substitution of 8-hydroxyquinoline ligands and control of the structural symmetry of the corresponding metal chelates may offer a route to high efficiency and low operating voltage small molecule OLEDs.     

Evidence for oxidation at C-3 of the flavonoid C-ring during anthocyanin biosynthesis

Evidence is presented for initial oxidation at the C-3 position of the flavonoid C-ring and for two bifurcating steps during catalysis by anthocyanidin synthase.