Structural determination of large molecules through the reassembly of optimized fragments

The accurate determination of the optimized structures of large molecules is, computationally quite expensive. As an alternate to the conventional approaches to structural optimization, we have explored the accuracy and speed-up obtained when variants of the fragmentation optimization and recombination method (FORM) are used. Specifically, the method was applied to eight prototypical molecules -n-decane, hexa-alanine, a long conjugate hydrocarbon molecule, a large polar conjugated molecule, large (5,5) armchair single-walled carbon nanotubes, a salen-aluminum complex and a multiply H-bonded system (two conformers of vancomycin aglycon with Di-N-acetyl-l-Lys-d-Ala-d-Ala - without optimizing the structure of the whole molecules. We find that FORM can predict the structure of these molecules with an acceptable accuracy, all at a computational cost that is 2-11 times less than conventional quantum mechanical methods at the Hartree-Fock (HF), density functional theory (DFT) and MP2 level of accuracy. FORM may therefore represent a viable approach for the fast structural predictions of large molecules.     

Datatype-Generic Termination Proofs

Datatype-generic programs are programs that are parameterised by a datatype. We review the allegorical foundations of a methodology of designing datatype-generic programs. The notion of F-reductivity, where F parametrises a datatype, is reviewed and a number of its properties are presented. The properties are used to give concise, effective proofs of termination of a number of datatype-generic programming schemas. The paper concludes with a concise proof of the well-foundedness of a datatype-generic occurs-in relation.     

Bestandsaufnahme Grundwasser nach der EU-Wasserrahmenrichtlinie im Koordinierungsraum Mulde-Elbe-Schwarze Elster

Kurzfassung Die Wasserrahmenrichtlinie regelt den Schutz von Grund- und Oberflächengewässern und fordert eine nachhaltige Wassernutzung. Sie legt einen Zeitplan fest, um bis zum Jahr 2015 für alle Gewässer einen guten Zustand zu erreichen. Der erste Schritt ist eine Bestandsaufnahme der Gewässer. Für das Grundwasser besteht diese aus einer erstmaligen Beschreibung, einer weitergehenden Beschreibung und der Prüfung der Auswirkungen menschlicher Tätigkeit auf das Grundwasser. Die Wasserrahmenrichtlinie wird unabhängig von administrativen Grenzen innerhalb von hydrologischen Einzugsgebieten umgesetzt. Im deutschen Teil des Flusseinzugsgebietes der Elbe wurden 5 Koordinierungsräume gegründet. Der Koordinierungsraum Mulde-Elbe-Schwarze Elster (MES) wird vorgestellt. Beispielhaft für die angewandten Methoden wird die Beurteilung diffuser Stoffeinträge in das Grundwasser bei der erstmaligen Beschreibung erläutert. Die Ergebnisse der Bestandsaufnahme Grundwasser im Koordinierungsraum MES werden präsentiert. Von 54 Grundwasserkörpern ist für 25 Körper aufgrund der Belastungen durch Punktquellen und diffuse Quellen, wegen des mengenmäßigen Zustands oder sonstiger anthropogener Einwirkungen die Zielerreichung nach der Wasserrahmenrichtlinie unklar/unwahrscheinlich.

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Status review groundwater for the Water Framework Directive in the coordination zone Mulde-Elbe-Schwarze Elster

Abstract The Water Framework Directive (WFD) governs the protection of groundwater and surface water and promotes sustainable water use. It sets up a timetable to ensure that a good status of all waters will be achieved by 2015. The first step is a status review of the waters. For groundwater, this procedure is divided into an initial characterisation, a further characterisation and a review of the impacts of human activity on groundwater. The WFD is to be implemented independently of administrative boundaries within hydrological river basins. In the German part of the Elbe river basin district five coordination zones have been established. The Mulde-Elbe-Schwarze Elster (MES) coordination zone is introduced. As an example for the applied methods, the assessment of the pressures of groundwater by diffuse sources (initial characterisation) will be explained. Then the outcome of the status review groundwater in the coordination zone MES will be presented: From the 54 individual bodies of groundwater 25 bodies will probably not achieve the environmental objectives of the WFD because of the pressures point sources, diffuse sources, quantitative status or other anthropogenic impacts.

     

Experiments on the effects of multiple obstacles in vented explosion chambers

Experimental investigations were performed to examine the effects of flame interactions with different multiple obstacles within chambers of different L/D ratios. The basic chamber consists of a rectangular box, 200 mm in height, with a 700 mm x 700 mm cross-section and a large top-venting area of 700 mm x 210 mm. The chambers were designed at 200 mm height intervals, and the maximum height of the chambers was 1000 mm. Five chambers were employed to examine the flame interaction with multiple bars in each chamber. Three different multiple obstacles were used: square, triangular and circular cross-sections with blockage ratios of 30% and 43%. The results of flame speed and pressures of different L/D ratios were discussed. The flame speeds and pressures associated with the obstacles showed little significant difference in chambers with the L/D ratios of 0.29 and 0.57. However, chambers over a ratio of 0.86 became sensitive to the obstacle types, the L/D ratio and the blockage ratios. The highest overpressures were observed with the triangular obstacles while the lowest overpressures occurred with the cylindrical obstacles. The flame development was correlated with pressure development in the chambers having L/D ratios of 0.86-1.43.     

Atomically resolved mechanical response of individual metallofullerene molecules confined inside carbon nanotubes

The hollow core inside a carbon nanotube can be used to confine single molecules and it is now possible to image the movement of such molecules inside nanotubes. To date, however, it has not been possible to control this motion, nor to detect the forces moving the molecules, despite experimental and theoretical evidence suggesting that almost friction-free motion might be possible inside the nanotubes. Here, we report on precise measurements of the mechanical responses of individual metallofullerene molecules (Dy@C82) confined inside single-walled carbon nanotubes to the atom at the tip of an atomic force microscope operated in dynamic mode. Using three-dimensional force mapping with atomic resolution, we addressed the molecules from the exterior of the nanotube and measured their elastic and inelastic behaviour by simultaneously detecting the attractive forces and energy losses with three-dimensional, atomic-scale resolution.     

Self-aligned charge read-out for InAs nanowire quantum dots

A highly sensitive charge detector is realized for a quantum dot in an InAs nanowire. We have developed a self-aligned etching process to fabricate in a single step a quantum point contact in a two-dimensional electron gas and a quantum dot in an InAs nanowire. The quantum dot is strongly coupled to the underlying point contact that is used as a charge detector. The addition of one electron to the quantum dot leads to a change of the conductance of the charge detector by typically 20%. The charge sensitivity of the detector is used to measure Coulomb diamonds as well as charging events outside the dot. Charge stability diagrams measured by transport through the quantum dot and charge detection merge perfectly.     

基于L^2-投影及H^1-投影进行不可压缩粘性流体数值模拟的比较：案例分析

本文的主要目的是讨论不可压缩粘性流体的Navier-Stokes方程的数值模拟。本文所用的方法是对时间用一阶精度算了分裂离散化,对空间度是用Uzawa方法对L2-投影及H1-投影求解Stokes问题,以及利用类波动方程方法求解平流问题。这两种投影格式都很容易实现。我们利用它们求解经典顶盖驱动方腔流问题直至雷诺数7500都取得了一致结果。当雷诺数处于区间[8575,8590](对应[8600,8625])时,运用L2-投影(对应H1-投影)得到的结果具有时间周期性,这表明Hopf分支的产生。当雷诺数为10000时,存在两个主导频率相互作用。     

In Situ Observation Reveals Local Detachment Mechanisms and Suction Effects in Micropatterned Adhesives

Fibrillar adhesion pads of insects and geckoes have inspired the design of high‐performance adhesives enabling a new generation of handling devices. Despite much progress over the last decade, the current understanding of these adhesives is limited to single contact pillars and the behavior of whole arrays is largely unexplored. In the study reported here, a novel approach is taken to gain insight into the detachment mechanisms of whole micropatterned arrays. Individual contacts are imaged by frustrated total internal reflection, allowing in situ observation of contact formation and separation during adhesion tests. The detachment of arrays is found to be governed by the distributed adhesion strength of individual pillars, but no collaborative effect mediated by elastic interactions can be detected. At the maximal force, about 30% of the mushroom structures are already detached. The adhesive forces decrease with reduced air pressure by 20% for the smooth and by 6% for the rough specimen. These contributions are attributed to a suction effect, whose strength depends critically on interfacial defects controlling the sealing quality of the contact. This dominates the detachment process and the resulting adhesion strength.