On the Boolean Model of Wiener Sausages

The Boolean model of Wiener sausages is a random closed set that can be thought of as a random collection of parallel neighborhoods of independent Wiener paths in space. It describes e.g. the target detection area of a network of sensors moving according to the Brownian dynamics whose initial locations are chosen in the medium at random. In the paper, the capacity functional of this Boolean model is given. Moreover, the one- and two-point coverage probabilities as well as the contact distribution function and the specific surface area are studied. In and , the one- and two-point coverage probabilities are calculated numerically by Monte Carlo simulations and as a solution of the heat conduction problem. The corresponding approximation formulae are given and the error of approximation is analyzed. Research supported by the grant GACR 201/06/0302.     

General,Highly Selective Synthesis of 1,3‐ and 1,4‐Difunctionalized Building Blocks by Regiodivergent Epoxide Opening

We describe a regiodivergent epoxide opening (REO) featuring a catalyst‐controlled synthesis of enantiomerically and diastereomerically highly enriched or pure syn‐ and anti‐ 1,3‐ and 1,4‐difunctionalized building blocks from a common epoxide precursor. The REO is attractive for natural product synthesis and as a branching reaction for diversity‐oriented synthesis with epoxides.     

Fast solvers with block‐diagonal preconditioners for linear FEM–BEM coupling

The purpose of this paper is to present optimal preconditioned iterative methods to solve indefinite linear systems of equations arising from symmetric coupling of finite elements and boundary elements. This is a block‐diagonal preconditioner together with a conjugate residual method and a preconditioned inner–outer iteration. We prove the efficiency of these methods by showing that the number of iterations to preserve a given accuracy is bounded independent of the number of unknowns. Numerical examples underline the efficiency of these methods. Copyright © 2008 John Wiley & Sons, Ltd.     

Energy norm based a posteriori error estimation for boundary element methods in two dimensions

A posteriori error estimation is an important tool for reliable and efficient Galerkin boundary element computations. We analyze the mathematical relation between the h-h/2-error estimator from [S. Ferraz-Leite, D. Praetorius, Simple a posteriori error estimators for the h-version of the boundary element method, Computing 83 (2008) 135–162], the two-level error estimator from [S. Funken, Schnelle Lösungsverfahren für FEM-BEM Kopplungsgleichungen, Ph.D. thesis, University of Hannover, 1996 (in German); P. Mund, E. Stephan, J. Weisse, Two-level methods for the single layer potential in , Computing 60 (1998) 243–266], and the averaging error estimator from [C. Carstensen, D. Praetorius, Averaging techniques for the effective numerical solution of Symm's integral equation of the first kind, SIAM J. Sci. Comput. 27 (2006) 1226–1260]. We essentially show that all of these are equivalent, and we extend the analysis of [S. Funken, Schnelle Lösungsverfahren für FEM-BEM Kopplungsgleichungen, Ph.D. thesis, University of Hannover, 1996 (in German); P. Mund, E. Stephan, J. Weisse, Two-level methods for the single layer potential in , Computing 60 (1998) 243–266] to cover adaptive mesh-refinement. Therefore, all error estimators give lower bounds for the Galerkin error, whereas upper bounds depend crucially on the saturation assumption. As model examples, we consider first-kind integral equations in 2D with weakly singular integral kernel.     

A posteriori error control in low-order finite element discretisations of incompressible stationary flow problems

Computable a posteriori error bounds and related adaptive mesh-refining algorithms are provided for the numerical treatment of monotone stationary flow problems with a quite general class of conforming and nonconforming finite element methods. A refined residual-based error estimate generalises the works of Verfürth; Dari, Duran and Padra; Bao and Barrett. As a consequence, reliable and efficient averaging estimates can be established on unstructured grids. The symmetric formulation of the incompressible flow problem models certain nonNewtonian flow problems and the Stokes problem with mixed boundary conditions. A Helmholtz decomposition avoids any regularity or saturation assumption in the mathematical error analysis. Numerical experiments for the partly nonconforming method analysed by Kouhia and Stenberg indicate efficiency of related adaptive mesh-refining algorithms.

     

A coarsening algorithm on adaptive red-green-blue refined meshes

Adaptive meshing is a fundamental component of adaptive finite element methods. This includes refining and coarsening meshes locally. In this work, we are concerned with the red-green-blue refinement strategy in two dimensions and its counterpart-coarsening. In general, coarsening algorithms are mostly based on an explicitly given refinement history. In this work, we present a coarsening algorithm on adaptive red-green-blue meshes in two dimensions without explicitly knowing the refinement history. To this end, we examine the local structure of these meshes, find an easy-to-verify criterion to adaptively coarsen red-green-blue meshes, and prove that this criterion generates meshes with the desired properties. We present a MATLAB implementation built on the red-green-blue refinement routine of the ameshref-package (Funken and Schmidt 2018, 2019).

     

General,Highly Selective Synthesis of 1,3‐ and 1,4‐Difunctionalized Building Blocks by Regiodivergent Epoxide Opening

We describe a regiodivergent epoxide opening (REO) featuring a catalyst‐controlled synthesis of enantiomerically and diastereomerically highly enriched or pure syn‐ and anti‐ 1,3‐ and 1,4‐difunctionalized building blocks from a common epoxide precursor. The REO is attractive for natural product synthesis and as a branching reaction for diversity‐oriented synthesis with epoxides.     

Simple error estimators for the Galerkin BEM for some hypersingular integral equation in 2D

A posteriori error estimation is an important tool for reliable and efficient Galerkin boundary element computations. For hypersingular integral equations in 2D with a positive-order Sobolev space, we analyse the mathematical relation between the (h???h/2)-error estimator from [S. Ferraz-Leite and D. Praetorius, Simple a posteriori error estimators for the h-version of the boundary element method, Computing 83 (2008), pp. 135–162], the two-level error estimator from [M. Maischak, P. Mund, and E. Stephan, Adaptive multilevel BEM for acoustic scattering, 585 Comput. Methods Appl. Mech. Eng. 150 (1997), pp. 351–367], and the averaging error estimator from [C. Carstensen and D. Praetorius, Averaging techniques for the a posteriori bem error control for a hypersingular integral equation in two dimensions, SIAM J. Sci. Comput. 29 (2007), pp. 782–810]. All of these a posteriori error estimators are simple in the following sense: first, the numerical analysis can be done within the same mathematical framework, namely localization techniques for the energy norm. Second, there is almost no implementational overhead for the realization.     

Hydroxy‐Directed,Fluoride‐Catalyzed Epoxide Hydrosilylation for the Synthesis of 1,4‐Diols

A novel highly regioselective, fluoride‐catalyzed hydrosilylation of β‐hydroxy epoxides has been developed. The reaction is modular and applicable to the synthesis of a broad range of 1,4‐diols. Fluoride is crucial for two reasons: First, it promotes the formation of a silyl ether (which contains a Si‐H bond) and, second, it enables ring opening by an intramolecular S_N2 reaction through activation of the silane. The reaction can be performed under air.     

An advanced model framework for solid electrolyte intercalation batteries

Recent developments of solid electrolytes, especially lithium ion conductors, led to all solid state batteries for various applications. In addition, mathematical models sprout for different electrode materials and battery types, but are missing for solid electrolyte cells. We present a mathematical model for ion flux in solid electrolytes, based on non-equilibrium thermodynamics and functional derivatives. Intercalated ion diffusion within the electrodes is further considered, allowing the computation of the ion concentration at the electrode/electrolyte interface. A generalized Frumkin-Butler-Volmer equation describes the kinetics of (de-)intercalation reactions and is here extended to non-blocking electrodes. Using this approach, numerical simulations were carried out to investigate the space charge region at the interface. Finally, discharge simulations were performed to study different limitations of an all solid state battery cell.