3]rotaxane-porphyrin conjugate as a novel supramolecular host for fullerenes

A new supramolecular host with good affinity toward fullerenes has been developed. This host having a tweezer-like shape is built on a [3]rotaxane scaffold and contains two free-base porphyrin moieties as recognition units for fullerenes. The ability of this tweezer to bind fullerenes strongly depends on the solvent system used and the size of fullerene.     

Solid-phase synthesis of 5-substituted amino pyrazoles

An efficient method for the solid-supported synthesis of 5-N-alkylamino and 5-N-arylamino pyrazoles is described. This method is general and mild and utilizes readily accessible resin-immobilized beta-ketoamides 2 as starting materials for the preparation of 1. Resin-immobilized beta-ketoamide, aryl-, or alkylhydazine and Lawesson's reagent are suspended in a mixture of THF/Py and heated at 50-55 degrees C to give a resin-bound 5-aminopyrazole, that is liberated from the solid support by treatment with TFA.     

Mineral?le

Ohne Zusammenfassung     

Primal Dual Methods for Wasserstein Gradient Flows

Combining the classical theory of optimal transport with modern operator splitting techniques, we develop a new numerical method for nonlinear, nonlocal partial differential equations, arising in models of porous media, materials science, and biological swarming. Our method proceeds as follows: first, we discretize in time, either via the classical JKO scheme or via a novel Crank–Nicolson-type method we introduce. Next, we use the Benamou–Brenier dynamical characterization of the Wasserstein distance to reduce computing the solution of the discrete time equations to solving fully discrete minimization problems, with strictly convex objective functions and linear constraints. Third, we compute the minimizers by applying a recently introduced, provably convergent primal dual splitting scheme for three operators (Yan in J Sci Comput 1–20, 2018). By leveraging the PDEs’ underlying variational structure, our method overcomes stability issues present in previous numerical work built on explicit time discretizations, which suffer due to the equations’ strong nonlinearities and degeneracies. Our method is also naturally positivity and mass preserving and, in the case of the JKO scheme, energy decreasing. We prove that minimizers of the fully discrete problem converge to minimizers of the spatially continuous, discrete time problem as the spatial discretization is refined. We conclude with simulations of nonlinear PDEs and Wasserstein geodesics in one and two dimensions that illustrate the key properties of our approach, including higher-order convergence our novel Crank–Nicolson-type method, when compared to the classical JKO method.

     

Dynamics of learning for the binary perceptron problem

A polynomial learning algorithm for a perceptron with binary bonds and random patterns is investigated within dynamic mean field theory. A discontinuous freezing transition is found at a temperature where the entropy is still positive. Critical slowing down is observed approaching this temperature from above. The fraction of errors resulting from this learning procedure is finite in the thermodynamic limit for all temperatures and all finite values of the number of patterns per bond. Monte-Carlo simulations on larger samples (N127) are in quantitative agreement. Simulations on smaller samples indicate a finite bound for the existence of perfect solutions in agreement with the replica theory and the zero entropy criterion. This suggests that perfect solutions exist also in larger samples but cannot be found with a polynomial procedure as expected for a combinatorial hard problem.     

Capabilities of laboratories to determine melamine in food—results of an international proficiency test

A proficiency test to assess the capabilities of laboratories to determine melamine in a milk powder and a baking mix, representing starch-containing foods like bread and biscuits, was carried out in January 2009. The need for such an interlaboratory comparison arose from a health scare in China about melamine-tainted powdered milk in the second half of 2008. Laboratories in 31 countries, including Australia, China, India, Japan, New Zealand and the USA, and 21 of the 27 Member States of the European Union participated and reported back 114 results for the milk powder and 112 for the baking mix test materials. The reported results were compared to reference values determined by exact-matching double isotope dilution mass spectrometry. The so-determined assigned values were 10.0 ± 0.6 mg/kg melamine in the milk powder and 3.18 ± 0.17 mg/kg melamine in the baking mix. A coverage factor k of 2 was applied to calculate the expanded uncertainties. Three quarters of all reported results for both materials had associated z scores which were satisfactory (z ≤ |2|). Of the reported results, 90% was accompanied by a measurement uncertainty statement, and the majority of the measurement uncertainty ranges were reasonable. A number of laboratories were found to underestimate their measurement uncertainties. Methods that involved the use of stable-isotope-labelled melamine were shown to be clearly advantageous with regard to the accuracy of the results. However, no significant influence by other method parameters could be identified.     

Effect of geometrical and material imperfections on damping flexural vibrations in plates with attached wedges of power law profile

In the present paper, an efficient method of damping structural vibrations using the acoustic black hole effect is further investigated experimentally. This method is based on some specific properties of flexural wave propagation in tapered plates (wedges) of power-law profile that have to be partially covered by narrow thin strips of absorbing layers. Ideally, if the power-law exponent of the profile is equal or larger than two, the flexural wave never reaches the sharp edge and therefore never reflects back, which constitutes the acoustic black hole effect. It has been previously established theoretically and confirmed experimentally that this method of damping structural vibrations is very efficient even in the presence of edge truncations. The present work describes the results of the experimental studies of the effects of manufacturing intolerances on damping flexural vibrations in wedge-like structures of power-law profile. In particular, the effect of mechanical damage resulting from the use of cutting tools to wedge tips is investigated, including tip curling and early truncation, as well as the placement of absorbing layers on different wedge surfaces. Also, the effects of welded and glued bonding of wedge attachments to basic rectangular plates (strips) are investigated. The results show that, although the above-mentioned geometrical and material imperfections reduce the damping efficiency by varying degrees, the method of damping structural vibrations using the acoustic black hole effect is robust enough and can be used widely without the need of high precision manufacturing.