@misc{KlapprothSchielaDeuflhard2009, author = {Klapproth, Corinna and Schiela, Anton and Deuflhard, Peter}, title = {Consistency Results for the Contact-Stabilized Newmark Method}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11164}, number = {09-06}, year = {2009}, abstract = {The paper considers the time integration of frictionless dynamical contact problems between viscoelastic bodies in the frame of the Signorini condition. Among the numerical integrators, interest focuses on the contact-stabilized Newmark method recently suggested by Deuflhard et al., which is compared to the classical Newmark method and an improved energy dissipative version due to Kane et al. In the absence of contact, any such variant is equivalent to the St{\"o}rmer-Verlet scheme, which is well-known to have consistency order 2. In the presence of contact, however, the classical approach to discretization errors would not show consistency at all because of the discontinuity at the contact. Surprisingly, the question of consistency in the constrained situation has not been solved yet. The present paper fills this gap by means of a novel proof technique using specific norms based on earlier perturbation results due to the authors. The corresponding estimation of the local discretization error requires the bounded total variation of the solution. The results have consequences for the construction of an adaptive timestep control, which will be worked out subsequently in a forthcoming paper.}, language = {en} } @misc{Weiser2009, author = {Weiser, Martin}, title = {On goal-oriented adaptivity for elliptic optimal control problems}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11192}, number = {09-08}, year = {2009}, abstract = {The paper proposes goal-oriented error estimation and mesh refinement for optimal control problems with elliptic PDE constraints using the value of the reduced cost functional as quantity of interest. Error representation, hierarchical error estimators, and greedy-style error indicators are derived and compared to their counterparts when using the all-at-once cost functional as quantity of interest. Finally, the efficiency of the error estimator and generated meshes are demonstrated on numerical examples.}, language = {en} } @misc{SchielaWeiser2009, author = {Schiela, Anton and Weiser, Martin}, title = {Barrier methods for a control problem from hyperthermia treatment planning}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11567}, number = {09-36}, year = {2009}, abstract = {We consider an optimal control problem from hyperthermia treatment planning and its barrier regularization. We derive basic results, which lay the groundwork for the computation of optimal solutions via an interior point path-following method. Further, we report on a numerical implementation of such a method and its performance at an example problem.}, language = {en} } @misc{KilianMuench2009, author = {Kilian, Susanne and M{\"u}nch, Matthias}, title = {A new generalized domain decomposition strategy for the efficient parallel solution of the FDS-pressure equation. Part I: Theory, Concept and Implementation}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11332}, number = {09-19}, year = {2009}, abstract = {A world-wide used program for the simulation of fire-induced flows is the Fire Dynamics Simulator (FDS) which originally was developed for a purely serial execution on single-processor computing systems. Due to steadily increasing problem sizes and accuracy requirements as well as restrictions in storage capacity and computing power on single-processor systems, the efficient simulation of the considered fire scenarios can only be achieved on modern high-performance systems based on multi-processor architectures. The transition to those systems requires the elaborate parallelization of the underlying numerical methods which must guarantee the same result for a given problem as the corresponding serial execution. Unfortunately, one fundamental serial serial solver of FDS, the pressure solver, only possesses a low degree of inherent parallelizm. Its current parallelization may cause additional numerical errors, casually leading to significant losses of accuracy or even numerical instabilities. In order to ensure that the parallelization errors are limited by the leading error of the numerical scheme such that second order convergence for the whole method can be acchieved, optimized parallelization concepts must be designed. With respect to these considerations this articles gives an overview of the current parallel pressure solver as well as the problems related to it and presents an alternative method, SCARC, to overcome the existing complicacies. Part I explains the theory, concept and implementation of this new strategy, whereas Part II describes a series of validation and verification tests to proof its correctness.}, language = {en} } @misc{MuenchKilian2009, author = {M{\"u}nch, Matthias and Kilian, Susanne}, title = {A new generalized domain decomposition strategy for the efficient parallel solution of the FDS-pressure equation. Part II: Verification and Validation}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11340}, number = {09-20}, year = {2009}, abstract = {Because CFD programs, like FDS, generally consist of a large number of different components representing the variety of participating numerical algorithms and chemical / physical processes, it is nearly impossible to verify such codes in their entirety, for example with comparisons of fire tests. Instead, a careful verification and validation with respect to the underlying mathematical conditions and applied numerical schemes is indispensable. In particular, error cancelations between single program components can only be detected by such detailed component-level tests. In part I of this article series a conceptual deficiency of the FDS program package with regard to multi-mesh computations was illustrated and an alternative domain decomposition strategy FDS-ScaRC was introduced. In this second part we will present the structure of a comprehensive test concept and the needs for a more mathematically and numerically orientated test procedure that is much more suited for a reliable evaluation than only a simple visual comparison of the numerical results with experimental fire tests. After a general introduction of our test concept we will demonstrate the high potential of the new FDS-\scarc{} technique compared to the FDS-FFT technique which is used in the FDS program package as yet. Based on this concept, we will present a comprehensive set of analytical and numerical test results.}, language = {en} } @misc{RuprechtKleinMajda2009, author = {Ruprecht, Daniel and Klein, Rupert and Majda, Andrew J.}, title = {Moisture-Gravity Wave Interactions in a Multiscale Environment}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11358}, number = {09-21}, year = {2009}, abstract = {Starting from the conservation laws for mass, momentum and energy together with a three species, bulk microphysic model, a model for the interaction of internal gravity waves and deep convective hot towers is derived by using multiscale asymptotic techniques. From the resulting leading order equations, a closed model is obtained by applying weighted averages to the smallscale hot towers without requiring further closure approximations. The resulting model is an extension of the linear, anelastic equations, into which moisture enters as the area fraction of saturated regions on the microscale with two way coupling between the large and small scale. Moisture reduces the effective stability in the model and defines a potential temperature sourceterm related to the net effect of latent heat release or consumption by microscale up- and downdrafts. The dispersion relation and group velocity of the system is analyzed and moisture is found to have several effects: It reduces energy transport by waves, increases the vertical wavenumber but decreases the slope at which wave packets travel and it introduces a lower horizontal cutoff wavenumber, below which modes turn into evanescent. Further, moisture can cause critical layers. Numerical examples for steadystate and timedependent mountain waves are shown and the effects of moisture on these waves are investigated.}, language = {en} } @misc{SchmidtOevermannBastiaansetal.2009, author = {Schmidt, Heiko and Oevermann, Michael and Bastiaans, Rob J.M. and Kerstein, Alan R.}, title = {A Priori Tabulation of Turbulent Flame Speeds via a Combination of a Stochastic Mixing Model and Flamelet Generated Manifolds, Extended to Incorporate Strain Effects}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11214}, number = {09-09}, year = {2009}, abstract = {In this paper we revisit the a priori turbulent flame speed tabulation (TFST) technique for a given parameter space within the region of flamelet combustion-regimes. It can be used as a subgrid-scale (SGS) model in Large Eddy Simulation (LES). In a first step, stationary laminar flamelets are computed and stored over the progress variable following the ideas of flamelet generated manifolds (FGM). In a second step, the incompressible one-dimensional Navier-Stokes equations supplemented by the equation for the progress variable are solved on a grid that resolves all turbulent scales. Additionally, turbulent transport is implemented via the linear eddy model (LEM). The turbulent flame structures are solved until a statistically stationary mean value of the turbulent flame speed has been reached. The results are stored in a table that could be used by large scale premixed combustion models, e.g. front tracking schemes. First results are compared quantitatively with direct numerical simulations (DNS) taken from literature. Then it is illustrated in one example how the new method could help to fix constants in algebraic models for turbulent flame speeds. Further it is shown how the technique can be extended to incorporate turbulent strain effects. Finally we investigate the effect of the use of detailed and tabulated chemistry under unsteady conditions.}, language = {en} } @misc{Weber2009, author = {Weber, Marcus}, title = {A Subspace Approach to Molecular Markov State Models via an Infinitesimal Generator}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11432}, number = {09-27}, year = {2009}, abstract = {Supercomputers can simulate complex molecular systems. However, there is a very large gap between the fastest oscillations of covalent bonds of a molecule and the time-scale of the dominant processes. In order to extract the dominant time-scales and to identify the dominant processes, a clustering of information is needed. This thesis shows that only the subspace-based Robust Perron Cluster Analysis (PCCA+) can solve this problem correctly by the construction of a Markov State Model. PCCA+ allows for time-extrapolation in molecular kinetics. This thesis shows the difference between molecular dynamics and molecular kinetics. Only in the molecular kinetics framework a definition of transition rates is possible. In this context, the existence of an infinitesimal generator of the dynamical processes is discussed. If the existence is assumed, the Theorem of Gauß can be applied in order to compute transition rates efficiently. Molecular dynamics, however, is not able to provide a suitable statistical basis for the determination of the transition pattern.}, language = {en} } @misc{LasserRoeblitz2009, author = {Lasser, Caroline and R{\"o}blitz, Susanna}, title = {Computing expectation values for molecular quantum dynamics}, issn = {1438-0064}, doi = {/10.1137/090770461}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11461}, number = {09-30}, year = {2009}, abstract = {We compute expectation values for the solution of the nuclear Schr{\"o}dinger equation. The proposed particle method consists of three steps: sampling of the initial Wigner function, classical transport of the sampling points, weighted phase space summation for the final computation of the expectation values. The Egorov theorem guarantees that the algorithm is second order accurate with respect to the semiclassical parameter. We present numerical experiments for a two-dimensional torsional potential with three different sets of initial data and for a six-dimensional Henon-Heiles potential. By construction, the computing times scale linearly with the number of initial sampling points and range between three seconds and one hour.}, language = {en} } @misc{SchmidtJimenez2009, author = {Schmidt, Heiko and Jimen{\´e}z, Carmen}, title = {Numerical study of the direct pressure effect of acoustic waves in planar premixed flames}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11476}, number = {09-31}, year = {2009}, abstract = {Recently the unsteady response of 1-D premixed flames to acoustic pressure waves for the range of frequencies below and above the inverse of the flame transit time was investigated experimentally by Wangher et al. using OH chemiluminescence. They compared the frequency dependence of the measured response to the prediction of an analytical model proposed by Clavin et al., derived from the standard flame model (one-step Arrhenius kinetics). Discrepancies between the experimental results and the model led to the conclusion that the standard model does not provide an adequate description of the unsteady response of real flames and that it is necessary to investigate more realistic chemical models. Here we follow exactly this suggestion and perform numerical studies of the reponse of lean methane flames using different reaction mechanisms. We find that the global flame response obtained with both detailed chemistry (GRI3.0) and a reduced multi-step model by Peters lies slightly above the predictions of the analytical model, but is close to experimental results. We additionally used an irreversible one-step reaction model which yields good results at least for frequencies close to the inverse flame transit time.}, language = {en} } @misc{Weiser2008, author = {Weiser, Martin}, title = {Optimization and Identification in Regional Hyperthermia}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10916}, number = {08-40}, year = {2008}, abstract = {Regional hyperthermia is a cancer therapy aiming at heating tumors using phased array applicators. This article provides an overview over current mathematical challenges of delivering individually optimal treatments. The focus is on therapy planning and identification of technical as well as physiological quantities from MR thermometry measurements.}, language = {en} } @misc{WeiserErdmannDeuflhard2008, author = {Weiser, Martin and Erdmann, Bodo and Deuflhard, Peter}, title = {On Efficiency and Accuracy in Cardioelectric Simulation}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10934}, number = {08-41}, year = {2008}, abstract = {Reasons for the failure of adaptive methods to deliver improved efficiency when integrating monodomain models for myocardiac excitation are discussed. Two closely related techniques for reducing the computational complexity of linearly implicit integrators, deliberate sparsing and splitting, are investigated with respect to their impact on computing time and accuracy.}, language = {en} }