A symbolic summation approach to Feynman integral calculus

Given a Feynman parameter integral, depending on a single discrete variable N$N$ and a real parameter ε$\epsilon$, we discuss a new algorithmic framework to compute the first coefficients of its Laurent series expansion in ε$\epsilon$. In a first step, the integrals are expressed by hypergeometric multi-sums by means of symbolic transformations. Given this sum format, we develop new summation tools to extract the first coefficients of its series expansion whenever they are expressible in terms of indefinite nested product–sum expressions. In particular, we enhance the known multi-sum algorithms to derive recurrences for sums with complicated boundary conditions, and we present new algorithms to find formal Laurent series solutions of a given recurrence relation.     

Distributed Context Retrieval and Consistency Control in Pervasive Computing

The challenge of saturating all phases of pervasive service provision with context-aware functionality lies in coping with the complexity of maintaining, retrieving and distributing context information. To efficiently represent and query context information a sophisticated modelling scheme should exist. To distribute and synchronise context knowledge in various context repositories across a multitude of administrative domains, streamlined mechanisms are needed. This paper elaborates on an innovative context management framework that has been designed to cope with free-text and location based context retrieval and efficient context consistency control. The proposed framework has been incorporated in a multi-functional pervasive services platform, while most of the mechanisms it employs have been empirically evaluated.     

Coherent Culling and Shading for Large Molecular Dynamics Visualization

Molecular dynamics simulations are a principal tool for studying molecular systems. Such simulations are used to investigate molecular structure, dynamics, and thermodynamical properties, as well as a replacement for, or complement to, costly and dangerous experiments. With the increasing availability of computational power the resulting data sets are becoming increasingly larger, and benchmarks indicate that the interactive visualization on desktop computers poses a challenge when rendering substantially more than millions of glyphs. Trading visual quality for rendering performance is a common approach when interactivity has to be guaranteed. In this paper we address both problems and present a method for high‐quality visualization of massive molecular dynamics data sets. We employ several optimization strategies on different levels of granularity, such as data quantization, data caching in video memory, and a two‐level occlusion culling strategy: coarse culling via hardware occlusion queries and a vertex‐level culling using maximum depth mipmaps. To ensure optimal image quality we employ GPU raycasting and deferred shading with smooth normal vector generation. We demonstrate that our method allows us to interactively render data sets containing tens of millions of high‐quality glyphs.     

The Reactivity of Difluorocarbene with Hydroxylamines: Synthesis of Carbamoyl Fluorides

Carbamoyl fluorides are formed in reactions of hydroxylamines with difluorocarbene generated from sodium bromodifluoroacetate as readily available and non‐toxic carbene precursor. The process shows a high functional group tolerance, and the reaction path has been rationalized by computational calculations.

     

Energietransport über weite Strecken

If the regenerative energy that can be produced in a country is not sufficient for the successful implementation of the energy transition, one possible solution could be the purchase of regeneratively produced electricity from countries particularly favored by meteorology. This article examines five different technologies for energy transport. The electricity is generated once in a photovoltaic system and once in a wind turbine park. The investments in the transmission technologies sometimes exceed the investments in the power generation technologies many times over. According to the available results, without considering storage, the wind turbine system, although it is specifically more expensive than the photovoltaic system, always leads to lower electricity generation costs after the energy transport. The reason is the higher number of full load hours of the wind turbine.     

New,Non‐quinone Fluorogeldanamycin Derivatives Strongly Inhibit Hsp90

Streptomyces hygroscopicus is a natural producer of geldanamycin. Mutasynthetic supplementation of an AHBA‐blocked mutant with all possible monofluoro 3‐aminobenzoic acids provided new fluorogeldanamycins. These showed strong antiproliferative activity and inhibitory effects on human heat shock protein Hsp90. Binding to Hsp90 in the low nanomolar range was determined from molecular modelling, AFM analysis and by calorimetric studies.     

Metal Organic Frameworks for Natural Gas Storage in Vehicles

With the increasing demand for alternative fuels the storage of natural gas (NG) in adsorbents like metal organic frameworks (MOFs) will become more important. In order to use MOFs as storage media in fuel delivery systems, the optimization of mass and energy transfer of the system is crucial. For rapid NG filling of a tank, molecules need to reach the adsorption sites within a reasonable time while the heat of adsorption should be dissipated to the environment. In this article, mass transfer in shaped bodies of MOFs was determined by permeability measurements and pulsed field gradient (PFG) NMR spectroscopy. The heat dissipation was also experimentally measured and both data sets were used to set up a theoretical density function theory model to predict the behavior of MOFs for NG storage.     

Disorder effects on the strain response of model polymer networks

Molecular dynamics simulations are used to investigate polymer networks made by either end-linking or randomly crosslinking a melt of linear precursor chains. The resulting network structures are very different, since end-linking leads to nearly ideal monodisperse networks, while random crosslinking leads to polydisperse networks, characterized by an exponential strand length distribution. Networks with average strand length 20 and 100 were generated. These networks were used to study the effects of disorder in the network connectivity on observables averaged either over the entire network or selected sub-structures. Heterogeneities in the randomly crosslinked networks cause significant differences in the localization of monomers, however, neither the localization of crosslinks nor the microscopic strain response are significantly affected. Compared to end-linked networks, randomly crosslinked networks have a slightly increased tube diameter, and as a result a slightly decreased shear modulus, but otherwise identical stress-strain behavior. For the investigated systems, we conclude that the microscopic strain response, tube diameter, and stress-strain relation are all insensitive to the heterogeneities due to the linking process by which the network were made.