A posteriori error estimators for the Stokes equations

Summary We present two a posteriori error estimators for the mini-element discretization of the Stokes equations. One is based on a suitable evaluation of the residual of the finite element solution. The other one is based on the solution of suitable local Stokes problems involving the residual of the finite element solution. Both estimators are globally upper and locally lower bounds for the error of the finite element discretization. Numerical examples show their efficiency both in estimating the error and in controlling an automatic, self-adaptive mesh-refinement process. The methods presented here can easily be generalized to the Navier-Stokes equations and to other discretization schemes.This work was accomplished at the Universität Heidelberg with the support of the Deutsche Forschungsgemeinschaft     

SPM-induced spectral compression of picosecond pulses in a single-mode Yb-doped fiber amplifier

In a fiber amplifier, spectral compression due to self-phase modulation is demonstrated for ultrashort pulses. We report the generation of near-transform-limited picosecond pulses with peak powers of several kW at a repetition rate of 74 MHz and diffraction-limited beam quality in a Yb-doped fiber amplifier when seeding with a negative chirped pulse. Received: 17 September 2001 / Revised version: 22 November 2001 / Published online: 17 January 2002     

Fibre stability in anisotropic matrix at small strains

As acknowledged in almost all monographs on the fracture of composite materials, one of the major fracture mechanism in unidirectional fibrous composites under uniaxial compression along the reinforcing elements is the stability loss of the material structure (the structural instability). According to this mechanism, theoretical investigations of the fracture along the fibres are reduced to those of the stability loss in the material structure, and the value of external critical forces is accepted as the value of failure forces. At present, numerous theoretical investigations have been carried out in this field with the use of the three-dimensional linearized theory of stability in the framework of the piecewise-homogeneous body model. However, in all the investigations it is assumed that the matrix and the fibre material are isotropic. It is evident that in many cases it is necessary to take into account the anisotropy of the matrix material when investigating the stability loss of fibres. In view of the above, in the framework of the piecewise-homogeneous body model using the three-dimensional linearized theory of stability, the present paper considers the stability loss of the fibre in the anisotropic (transversally isotropic) matrix. The effect of the properties of the matrix material on the critical values of the external loading is examined.Submitted to the 10th International Conference of Mechanics of Composite Materials (Riga, April 20–23, 1998).Published in Mekhanika Kompozitnykh Materialov, Vol. 33, No. 5, pp. 603–611. September–October, 1997.     

Diffusion-limited annihilation in inhomogeneous environments

We study diffusion-limited (on-site) pair annihilation A + A → 0 and (on-site) fusion A + A → A which we show to be equivalent for arbitrary space-dependent diffusion and reaction rates. For one-dimensional lattices with nearest neighbour hopping we find that in the limit of infinite reaction rate the time-dependent n-point density correlations for many-particle initial states are determined by the correlation functions of a dual diffusion-limited annihilation process with at most 2n particles initially. Furthermore, by reformulating general properties of annihilating random walks in one dimension in terms of fermionic anticommutation relations we derive an exact representation for these correlation functions in terms of conditional probabilities for a single particle performing a random walk with dual hopping rates. This allows for the exact and explicit calculation of a wide range of universal and non-universal types of behaviour for the decay of the density and density correlations.     

Resolvent estimates in W−1,p related to strongly coupled‐linear parabolic systems with coupled nonsmooth capacities

We investigate linear parabolic systems with coupled nonsmooth capacities and mixed boundary conditions. We prove generalized resolvent estimates in W^{?1, p} spaces. The method is an appropriate modification of a technique introduced by Agmon to obtain L^p estimates for resolvents of elliptic differential operators in the case of smooth boundary conditions. Moreover, we establish an existence and uniqueness result. Copyright © 2007 John Wiley & Sons, Ltd.     

Theory of Non-Equilibrium Stationary States as a Theory of Resonances

We study a small quantum system (e.g., a simplified model for an atom or molecule) interacting with two bosonic or fermionic reservoirs (say, photon or phonon fields). We show that the combined system has a family of stationary states parametrized by two numbers, T ₁ and T ₂ (‘reservoir temperatures’). If T ₁ ≠ T ₂, then these states are non-equilibrium stationary states (NESS). In the latter case we show that they have nonvanishing heat fluxes and positive entropy production and are dynamically asymptotically stable. The latter means that the evolution with an initial condition, normal with respect to any state where the reservoirs are in equilibria at temperatures T ₁ and T ₂, converges to the corresponding NESS. Our results are valid for the temperatures satisfying the bound min (T ₁,T ₂) > g ^{2 + α}, where g is the coupling constant and 0 < α < 1 is a power related to the infra-red behaviour of the coupling functions. Submitted: March 20, 2006. Revised: March 19, 2007. Accepted: May 11, 2007. Marco Merkli: Partly supported by an NSERC PDF, the Institute of Theoretical Physics of ETH Zürich, Switzerland, the Departments of Mathematics of McGill University and the University of Toronto, Canada. Matthias Mück: Supported by DAAD under grant HSP III. Israel Michael Sigal: Supported by NSERC under grant NA7901.     

The excited states of pyrazine: A basis set study

Summary Multiconfigurational second order perturbation theory (CASSCF/CASPT2) has been used to investigate the dependence of computed valence excitation energies and transition moments on the basis sets. Pyrazine has been selected as the test molecule. Atomic normal orbital (ANO) type basis sets are used throughout. Contractions of the structure (4s3p1d/2s) are found to be an optimal compromise between the quality and the size of the calculations and are capable of yielding results virtually identical to more extended basis sets.     

An upper bound for the largest eigenvalue of a graph: Effect of types of vertices

A novel method, based on the topology of the cardinal vertex, is described to find an upper bound for the largest eigenvalue of a graph.     

Synchronization Analysis of Coupled Noncoherent Oscillators

We present two different approaches to detect and quantify phase synchronization in the case of coupled non-phase coherent oscillators. The first one is based on the general idea of curvature of an arbitrary curve. The second one is based on recurrences of the trajectory in phase space. We illustrate both methods in the paradigmatic example of the R?ssler system in the funnel regime. We show that the second method is applicable even in the case of noisy data. Furthermore, we extend the second approach to the application of chains of coupled systems, which allows us to detect easily clusters of synchronized oscillators. In order to illustrate the applicability of this approach, we show the results of the algorithm applied to experimental data from a population of 64 electrochemical oscillators.     

Microbial Baeyer-Villiger Oxidation of Ketones by Cyclohexanone and Cyclopentanone Monooxygenase – A Computational Rational for Biocatalyst Performance

Summary. Recombinant Escherichia coli overexpressing Pseudomonas sp. NCIMB 9872 cyclopentanone monooxygenase (CPMO, EC 1.14.13.16) and Acinetobacter sp. NCIMB 9871 cyclohexanone monooxygenase (CHMO, EC 1.14.13.22) have been utilized in whole-cell Baeyer-Villiger biotransformations of prochiral bicycloketones. A significant difference in substrate acceptance and stereoselectivity was observed for bicyclo[3.3.0] and bicyclo[4.3.0] substrates. A plausible mechanism of these transformations was established by means of high level DFT/B3LYP calculations suggesting an essential difference in electronic requirements for a successful enzymatic conversion, which was similarly encountered in recombinant whole-cell mediated biooxidations. Some of the lactones produced in the biocatalytic Baeyer-Villiger oxidation represent key intermediates for the synthesis of indole alkaloids.