A modified rheometer for in-situ radial and tangential SAXS studies on shear-induced alignment

A tooth rheometer designed to investigate the influence of large amplitude oscillatory shear on the macroscopic orientation of complex fluids is described. The rheometer allows in-situ two-directional small-angle scattering measurements, making it possible to observe in particular the orientation process of hierarchically structured block copolymers in dynamics. Experiments performed with a linear poly(vinyl methyl ether) show that, despite a considerable gap/width ratio, the rheometer can be used for adequate rheological measurements. In addition we found an unexpected dependence of the dynamic parameters on the rheometer gap. The small amount of sample required favors the use of this rheometer for measuring the rheological characteristics of new compounds.     

A powerful route minimization heuristic for the vehicle routing problem with time windows

We suggest an efficient route minimization heuristic for the vehicle routing problem with time windows. The heuristic is based on the ejection pool, powerful insertion and guided local search strategies. Experimental results on the Gehring and Homberger’s benchmarks demonstrate that our algorithm outperforms previous approaches and found 18 new best-known solutions.     

Metrization of Weighted Graphs

We find a set of necessary and sufficient conditions under which the weight ${w: E \rightarrow \mathbb{R}^{+}}$ on the graph G = (V, E) can be extended to a pseudometric ${d : V \times V \rightarrow \mathbb{R}^{+}}$ . We describe the structure of graphs G for which the set ${\mathfrak{M}_{w}}$ of all such extensions contains a metric whenever w is strictly positive. Ordering ${\mathfrak{M}_{w}}$ by the pointwise order, we have found that the posets $({\mathfrak{M}_{w}, \leqslant)}$ contain the least elements ρ _0,w if and only if G is a complete k-partite graph with ${k \, \geqslant \, 2}$ . In this case the symmetric functions ${f : V \times V \rightarrow \mathbb{R}^{+}}$ , lying between ρ _0,w and the shortest-path pseudometric, belong to ${\mathfrak{M}_{w}}$ for every metrizable w if and only if the cardinality of all parts in the partition of V is at most two.     

Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens

In this work, we calculated the pair wise chemical similarity for a subset of small molecules screened against the NCI60 cancer cell line panel. Four different compound similarity calculation methods were used: Brutus, GRIND, Daylight and UNITY. The chemical similarity scores of each method were related to the biological similarity data set. The same was done also for combinations of methods. In the end, we had an estimate of biological similarity for a given chemical similarity score or combinations thereof. The data from above was used to identify chemical similarity ranges where combining two or more methods (data fusion) led to synergy. The results were also applied in ligand-based virtual screening using the DUD data set. In respect to their ability to enrich biologically similar compound pairs, the ranking of the four methods in descending performance is UNITY, Daylight, Brutus and GRIND. Combining methods resulted always in positive synergy within a restricted range of chemical similarity scores. We observed no negative synergy. We also noted that combining three or four methods had only limited added advantage compared to combining just two. In the virtual screening, using the estimated biological similarity for ranking compounds produced more consistent results than using the methods in isolation.     

An optimization approach for communal home meal delivery service: A case study

This paper is the first to discuss the communal home meal delivery problem. The problem can be modelled as a multiple travelling salesman problem with time windows, that is closely related to the well-studied vehicle routing problem with time windows. Experimental results are reported for a real-life case study from Central Finland over several alternative scenarios using the SPIDER commercial solver. The comparison with current practice reveals that a significant savings potential can be obtained using off-the-shelf optimization tools. As such, the potential for supporting real-life communal routing problems can be considered to be important for VRP practitioners.     

The Steiner quadruple systems of order 16

The Steiner quadruple systems of order 16 are classified up to isomorphism by means of an exhaustive computer search. The number of isomorphism classes of such designs is 1,054,163. Properties of the designs—including the orders of the automorphism groups and the structures of the derived Steiner triple systems of order 15—are tabulated. A consistency check based on double counting is carried out to gain confidence in the correctness of the classification.     

Untersuchung von Bier, Bierroh- und Zwischenerzeugnissen

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