@misc{Haack2008, author = {Haack, Fiete}, title = {Properties of Reduced Reversible Markov Chains}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10941}, number = {08-42}, year = {2008}, abstract = {The enormous time lag between fast atomic motion and complex pro- tein folding events makes it almost impossible to compute molecular dy- namics on a high resolution. A common way to tackle this problem is to model the system dynamics as a Markov process. Yet for large molec- ular systems the resulting Markov chains can hardly be handled due to the curse of dimensionality. Coarse graining methods can be used to re- duce the dimension of a Markov chain, but it is still unclear how far the coarse grained Markov chain resembles the original system. In order to answer this question, two different coarse-graining methods were analysed and compared: a classical set-based reduction method and an alternative subspace-based approach, which is based on membership vectors instead of sets. On the basis of a small toy system, it could be shown, that in con- trast to the subset-based approach, the subspace-based reduction method preserves the Markov property as well as the essential dynamics of the original system.}, language = {en} } @misc{CarqueSchmidtStevensetal.2008, author = {Carqu{\´e}, Gunter and Schmidt, Heiko and Stevens, Bjorn and Klein, Rupert}, title = {Plausibility Check of an Asymptotic Column Model for Deep Convective Clouds}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10967}, number = {08-44}, year = {2008}, abstract = {By use of asymptotic analysis Carqu{\´e} et al. [ZIB-Report 08-03] derived an asymptotic column model for deep convective clouds based on the three dimensional compressible flow equations and a bulk microphysics parameterization. In the present study we check the plausibility of the reduced model equations by comparing implications of the model for the scaling of various terms in the governing equations with those extracted from large eddy simulation data based on the computational model UCLA-LES1.1. This code solves an anelastic system of equations with complete droplet based microphysics and LES closures. We observe that the simulation data corroborate the basic assumptions of the asymptotic analysis and the main conclusions implied by the asymptotically reduced model. The code output reflects the scales of space and time: The deep convective clouds show an anisotropic structure where the horizontal scale is considerably narrower than the vertical scale; with a period of about 20 min, from emergence to breakup, the life cycle of one particular deep convective cloud corresponds exactly to the reference time of the reduced model. The characteristic properties of dynamics as predicted by the reduced model are also reflected in the simulation data: The horizontal flow is controlled by the pressure field; the vertical velocity develops freely independent of pressure over the depth of the convective column; the vertical velocity is directly determined by the buoyancy induced by the potential temperature deviation relative to the background stratification. With respect to grid resolution we observe that refining the spatial step size of the equidistant computational grid from 125 m to 62.5 m does not influence the results: Even with the coarser grid the relevant physical phenomena are sufficiently resolved. Somewhat surprisingly, the Coriolis term involving vertical velocity and acting on the horizontal (east-west) velocity component appears at leading order in the asymptotics. Accordingly, we expected to find a nontrivial impact of this Coriolis effect on the horizontal flow velocity components within columns of updrafts. However, switching the term on and off in subsequent simulations did not sizeably affect the results.}, language = {en} } @misc{WeiserRoelligArndtetal.2008, author = {Weiser, Martin and R{\"o}llig, Mathias and Arndt, Ralf and Erdmann, Bodo}, title = {Development and test of a numerical model for pulse thermography in civil engineering}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10980}, number = {08-45}, year = {2008}, abstract = {Pulse thermography of concrete structures is used in civil engineering for detecting voids, honeycombing and delamination. The physical situation is readily modeled by Fourier's law. Despite the simplicity of the PDE structure, quantitatively realistic numerical 3D simulation faces two major obstacles. First, the short heating pulse induces a thin boundary layer at the heated surface which encapsulates all information and therefore has to be resolved faithfully. Even with adaptive mesh refinement techniques, obtaining useful accuracies requires an unsatisfactorily fine discretization. Second, bulk material parameters and boundary conditions are barely known exactly. We address both issues by a semi-analytic reformulation of the heat transport problem and by parameter identification. Numerical results are compared with measurements of test specimens.}, language = {en} } @misc{SchielaGuenther2008, author = {Schiela, Anton and G{\"u}nther, Andreas}, title = {Interior Point Methods in Function Space for State Constraints - Inexact Newton and Adaptivity}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11007}, number = {09-01}, year = {2008}, abstract = {We consider an interior point method in function space for PDE constrained optimal control problems with state constraints. Our emphasis is on the construction and analysis of an algorithm that integrates a Newton path-following method with adaptive grid refinement. This is done in the framework of inexact Newton methods in function space, where the discretization error of each Newton step is controlled by adaptive grid refinement in the innermost loop. This allows to perform most of the required Newton steps on coarse grids, such that the overall computational time is dominated by the last few steps. For this purpose we propose an a-posteriori error estimator for a problem suited norm.}, language = {en} } @misc{PruefertSchiela2008, author = {Pr{\"u}fert, Uwe and Schiela, Anton}, title = {The minimization of an L^{\infty}-functional subject to an elliptic PDE and state constraints}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10714}, number = {08-17}, year = {2008}, abstract = {We study the optimal control of a maximum-norm objective functional subject to an elliptic-type PDE and pointwise state constraints. The problem is transformed into a problem where the non-differentiable L^{\infty}-norm in the functional will be replaced by a scalar variable and additional state constraints. This problem is solved by barrier methods. We will show the existence and convergence of the central path for a class of barrier functions. Numerical experiments complete the presentation.}, language = {en} } @misc{DeuflhardDoesselLouisetal.2008, author = {Deuflhard, Peter and D{\"o}ssel, Olaf and Louis, Alfred and Zachow, Stefan}, title = {Mehr Mathematik wagen in der Medizin}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10776}, number = {08-25}, year = {2008}, abstract = {Der Artikel gibt einen Einblick in das reiche Feld der Zusammenarbeit zwischen Mathematik und Medizin. Beispielhaft werden drei Erfolgsmodelle dargestellt: Medizinische Bildgebung, mathematische Modellierung und Biosignalverarbeitung im Bereich der Dynamik des Herzens sowie mathematische Modellierung und Simulation in der Krebstherapie Hyperthermie und der Mund-Kiefer-Gesichts-Chirurgie. In allen F{\"a}llen existiert ein Gleichklang der Interessen von Medizin und Mathematik: Beide Disziplinen wollen die Resultate schnell und zuverl{\"a}ssig. F{\"u}r die Klinik heißt das, dass notwendige Rechnungen in m{\"o}glichst kurzer Zeit, und zwar auf dem PC, ablaufen m{\"u}ssen und dass die Resultate so genau und belastbar sein m{\"u}ssen, dass medizinische Entscheidungen darauf aufbauen k{\"o}nnen. F{\"u}r die Mathematik folgt daraus, dass h{\"o}chste Anforderungen an die Effizienz der verwendeten Algorithmen und die darauf aufbauende Software in Numerik und Visualisierung zu stellen sind. Jedes Kapitel endet mit einer Darstellung der Perspektive des jeweiligen Gebietes. Abschließend werden m{\"o}gliche Handlungsoptionen f{\"u}r Politik und Wirtschaft diskutiert.}, language = {de} } @misc{KlapprothDeuflhardSchiela2008, author = {Klapproth, Corinna and Deuflhard, Peter and Schiela, Anton}, title = {A Perturbation Result for Dynamical Contact Problems}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10793}, number = {08-27}, year = {2008}, abstract = {This paper is intended to be a first step towards the continuous dependence of dynamical contact problems on the initial data as well as the uniqueness of a solution. Moreover, it provides the basis for a proof of the convergence of popular time integration schemes as the Newmark method. We study a frictionless dynamical contact problem between both linearly elastic and viscoelastic bodies which is formulated via the Signorini contact conditions. For viscoelastic materials fulfilling the Kelvin-Voigt constitutive law, we find a characterization of the class of problems which satisfy a perturbation result in a non-trivial mix of norms in function space. This characterization is given in the form of a stability condition on the contact stresses at the contact boundaries. Furthermore, we present perturbation results for two well-established approximations of the classical Signorini condition: The Signorini condition formulated in velocities and the model of normal compliance, both satisfying even a sharper version of our stability condition.}, language = {en} } @misc{Weber2008, author = {Weber, Marcus}, title = {An efficient analysis of rare events in canonical ensemble dynamics}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10871}, number = {08-36}, year = {2008}, abstract = {For an analysis of a molecular system from a computational statistical thermodynamics point of view, extensive molecular dynamics simulations are very inefficient. During this procedure, at lot of redundant data is generated. Whereas the algorithms spend most of the computing time for a sampling of configurations within the basins of the potential energy landscape of the molecular system, the important information about the long-time behaviour of the molecules is given by transition regions and barriers between the basins, which are sampled rarely only. Thinking of molecular dynamics trajectories, researchers try to figure out which kind of dynamical model is suitable for an efficient simulation. This article suggests to change the point of view from extensive simulation of molecular dynamics trajectories to more efficient sampling strategies of the conformation dynamics approach.}, language = {en} } @misc{SchielaWollner2008, author = {Schiela, Anton and Wollner, Winnifried}, title = {Barrier Methods for Optimal Control Problems with Convex Nonlinear Gradient Constraints}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11014}, number = {08-47}, year = {2008}, abstract = {In this paper we are concerned with the application of interior point methods in function space to gradient constrained optimal control problems, governed by partial differential equations. We will derive existence of solutions together with first order optimality conditions. Afterwards we show continuity of the central path, together with convergence rates depending on the interior point parameter.}, language = {en} } @misc{MelladoStevensSchmidtetal.2008, author = {Mellado, Juan Pedro and Stevens, Bjorn and Schmidt, Heiko and Peters, Norbert}, title = {Buoyancy-reversal in cloud-top mixing layers}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11046}, number = {08-50}, year = {2008}, abstract = {A theoretical and numerical small-scale study of the evaporative cooling phenomenon that might appear in the stratocumulus-topped boundary layers is presented. An ideal configuration of a cloud-top mixing layer is considered as defined by two nonturbulent horizontal layers, stably stratified and with buoyancy reversal within a certain range of mixture fractions due to the evaporative cooling. Linear stability analysis of the shear-free configuration is employed to provide a new interpretation of the buoyancy reversal parameter, namely, in terms of a time-scale ratio between the unstable and the stable modes of the system. An incompressible high-order numerical algorithm to perform direct numerical simulation of the configuration is described and two-dimensional simulations of single-mode perturbations are discussed. These simulations confirm the role of the different parameters identified in the linear stability analysis and show that convoluted flow patterns can be generated by the evaporative cooling even for the low levels of buoyancy reversal found in stratocumulus clouds. They also show that there is no enhancement of entrainment of upper layer fluid in the shear-free configuration, and mixing enhancement by the evaporative cooling is restricted to the lower layer.}, language = {en} } @misc{GoetschelWeiserSchiela2010, author = {G{\"o}tschel, Sebastian and Weiser, Martin and Schiela, Anton}, title = {Solving Optimal Control Problems with the Kaskade 7 Finite Element Toolbox}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11909}, number = {10-25}, year = {2010}, abstract = {This paper presents concepts and implementation of the finite element toolbox Kaskade 7, a flexible C++ code for solving elliptic and parabolic PDE systems. Issues such as problem formulation, assembly and adaptivity are discussed at the example of optimal control problems. Trajectory compression for parabolic optimization problems is considered as a case study.}, language = {en} } @misc{SchielaWachsmuth2011, author = {Schiela, Anton and Wachsmuth, Daniel}, title = {Convergence Analysis of Smoothing Methods for Optimal Control of Stationary Variational Inequalities}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-13125}, number = {11-23}, year = {2011}, abstract = {In the article an optimal control problem subject to a stationary variational inequality is investigated. The optimal control problem is complemented with pointwise control constraints. The convergence of a smoothing scheme is analyzed. There, the variational inequality is replaced by a semilinear elliptic equation. It is shown that solutions of the regularized optimal control problem converge to solutions of the original one. Passing to the limit in the optimality system of the regularized problem allows to prove C-stationarity of local solutions of the original problem. Moreover, convergence rates with respect to the regularization parameter for the error in the control are obtained. These rates coincide with rates obtained by numerical experiments, which are included in the paper.}, language = {en} }