Efficient allylation of cellulose in dimethyl sulfoxide/tetrabutylammonium fluoride trihydrate

The cellulose solvent dimethyl sulfoxide (DMSO)/tetrabutylammonium fluoride trihydrate (TBAF) was successfully applied as reaction medium for the synthesis of allyl cellulose by conversion of the polymer with allyl chloride in the presence of solid NaOH. Samples with degree of substitution from 0.50 to 2.98 were accessible by varying the molar ratio anhydroglucose unit:allyl chloride:NaOH and reaction time. DMSO/TBAF was found to be an efficient reaction medium for the preparation of highly functionalized samples from spruce sulfite pulp with degree of polymerization of about 500 even in a scale of 50 g. The allyl cellulose samples were characterized by means of FTIR- and NMR spectroscopy. Size exclusion chromatography revealed negligible polymer degradation during synthesis and purification of the samples.     

Reactive path integral quantum simulations of molecules solvated in superfluid helium

A hybrid ab initio   path integral molecular dynamics/bosonic path integral Monte Carlo simulation method has been developed, implemented and tested, which allows for the reactive simulations of molecules, clusters or complexes solvated by superfluid ⁴${}^4$He. The simulation takes into account “on-the-fly” the electronic structure and thus the chemical reactivity of the solutes, in conjunction with the Bose–Einstein statistics, and thus the superfluid character of this peculiar solvent. This enables investigations into cryochemical reactions taking place in helium nanodroplets, such as those used in helium nanodroplet isolation (HENDI) spectroscopy.     

Space-efficient region filling in raster graphics

This paper presents fill algorithms for boundary-defined regions in raster graphics. The algorithms require only a constant-size working memory. The methods presented are based on the so-called seed fill algorithms that use the internal connectivity of the region with a given inner point. Basic methods, as well as additional hcuristics for speeding up the algorithm, are described and verified. Empirical results are used to compare the time complexities of the algorithms for different classes of regions.     

Attribute selection with fuzzy decision reducts

Rough set theory provides a methodology for data analysis based on the approximation of concepts in information systems. It revolves around the notion of discernibility: the ability to distinguish between objects, based on their attribute values. It allows to infer data dependencies that are useful in the fields of feature selection and decision model construction. In many cases, however, it is more natural, and more effective, to consider a gradual notion of discernibility. Therefore, within the context of fuzzy rough set theory, we present a generalization of the classical rough set framework for data-based attribute selection and reduction using fuzzy tolerance relations. The paper unifies existing work in this direction, and introduces the concept of fuzzy decision reducts, dependent on an increasing attribute subset measure. Experimental results demonstrate the potential of fuzzy decision reducts to discover shorter attribute subsets, leading to decision models with a better coverage and with comparable, or even higher accuracy.     

On the versatility of radial basis function neural networks: A case study in the field of intrusion detection

Classifiers based on radial basis function neural networks have a number of useful properties that can be exploited in many practical applications. Using sample data, it is possible to adjust their parameters (weights), to optimize their structure, and to select appropriate input features (attributes). Moreover, interpretable rules can be extracted from a trained classifier and input samples can be identified that cannot be classified with a sufficient degree of “certainty”. These properties support an analysis of radial basis function classifiers and allow for an adaption to “novel” kinds of input samples in a real-world application. In this article, we outline these properties and show how they can be exploited in the field of intrusion detection (detection of network-based misuse). Intrusion detection plays an increasingly important role in securing computer networks. In this case study, we first compare the classification abilities of radial basis function classifiers, multilayer perceptrons, the neuro-fuzzy system NEFCLASS, decision trees, classifying fuzzy-k-means, support vector machines, Bayesian networks, and nearest neighbor classifiers. Then, we investigate the interpretability and understandability of the best paradigms found in the previous step. We show how structure optimization and feature selection for radial basis function classifiers can be done by means of evolutionary algorithms and compare this approach to decision trees optimized using certain pruning techniques. Finally, we demonstrate that radial basis function classifiers are basically able to detect novel attack types. The many advantageous properties of radial basis function classifiers could certainly be exploited in other application fields in a similar way.     

Crystal: Integrating Structured Queries into a Tactic Language

We present the language CRStL (Control Rule Strategy Language, pronounce “crystal”) to formulate mathematical reasoning techniques as proof strategies in the context of the proof assistant Ωmega. The language is arranged in two levels, a query language to access mathematical knowledge maintained in development graphs, and a strategy language to annotate the results of these queries with further control information. The two-leveled structure of the language allows the specification of proof techniques in a declarative way. We present the syntax and semantics of CRStL and illustrate its use by examples.     

An unfitted hp-adaptive finite element method based on hierarchical B-splines for interface problems of complex geometry

Generating finite element discretizations with direct interface parameterizations constitutes a considerable computational expense in case of complex interface geometries. The paper at hand introduces a B-spline finite element method, which circumvents parameterization of interfaces and offers fast and easy meshing irrespective of the geometric complexity involved. Its core idea is the adaptive approximation of discontinuities by hierarchical grid refinement, which adds several levels of local basis functions in the close vicinity of interfaces, but unfitted to their exact location, so that a simple regular grid of knot span elements can be maintained. Numerical experiments show that an hp-refinement strategy, which simultaneously increases the polynomial degree of the B-spline basis and the levels of refinement around interfaces, achieves exponential rates of convergence despite the presence of discontinuities. It is also demonstrated that the hierarchical B-spline FEM can be used to transfer the recently introduced Finite Cell concept to geometrically nonlinear problems. Its computational performance, imposition of unfitted boundary conditions and fast hierarchical grid generation are illustrated for a set of benchmark problems in one, two and three dimensions, and the advantages of the regular grid approach for complex geometries are demonstrated by the geometrically nonlinear simulation of a voxel based foam composite.