## Doktorandenseminar des WIAS

# Numerische Mathematik und Wissenschaftliches Rechnen

Forschungsgruppe

2018
(2017,
2016,
2015,
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2005,
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2003,
2002)
## Seminar Numerische Mathematik / Numerical mathematics seminars

aktuelles Programm / current program

_{FG3 intern}

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Freitag, 17. 05. 2019, 14:00 Uhr (ESH)
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Prof. Peter Berg(University of Alberta, Kanada)

Energy conversion in electrokinetic flow through charged and viscoelastic nanochannelsThe flow of ions and water through viscoelastic, nanoscopic domains forms the basis for many processes in biological materials. Surprisingly, such systems have rarely been explored for nanofluidic transport in artificial channels of technological applications such as energy harvesting, water desalination or DNA purification.

This talk explores the nonlinear coupling between wall deformation and quasi 1-D electrokinetic transport in a nanochannel with charged walls. Within the framework of nonequilibrium thermodynamics, formulae are derived for the electrokinetic transport parameters in terms of Onsager phenomenological coefficients and, subsequently, for energy conversion efficiencies. Results confirm that Onsager's reciprocity principle holds for rigid channels but breaks down in the 1-D formulation when the channel is deformed due to the introduction of a ''fictitious'' diffusion term of counter-ions. Furthermore, the model predicts a reduced efficiency of electrokinetic energy harvesting for channels with soft, deformable walls.

This research is conducted in collaboration with Michael Eikerling and Mpumelelo Matse.

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Donnerstag, 16. 05. 2019, 14:00 Uhr (ESH)
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Prof. Robert Eisenberg(Rush University Chicago, USA)

Voltage sensors of biological channels are nanomachines that perfectly conserve current, as Maxwell defined itBiological channels produce the signals of the nervous system, and coordinate the contraction of muscle, including the heart, by responding to voltage. Biological channels are proteins with a specific piece of machinery that responds to voltage, called the voltage sensor. The voltage sensor moves charges through an electric field creating a polarization (i.e., dielectric) current that can be measured in the far field some 1e23 atoms away from the channel because Maxwell's equations enforce the perfect conservation of current, as Maxwell defined it. Maxwell's current includes the polarization of the vacuum, independent of the properties of matter (including proteins!) no matter how complex. We have built a precise electromechanical model of the voltage sensor based on its atomic scale structure that fits a wide range of experimental data.

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Donnerstag, 09. 05. 2019, 14:00 Uhr (ESH)
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Dr. Christoph Freysoldt(Max-Planck-Institut für Eisenforschung GmbH)

Concepts and algorithms in SPHInXSPHInX is a C++ class library for computer simulations in material science, with a focus on electronic-structure theory. Our aim is to provide a framework that is on one hand enables physicists to implement easily new algorithms, and on the other hand makes use of developments in computer hardware and software design principles to achieve efficiency. I will give an overview over the hierarchy of available classes, and exemplify how mathematical and physical concepts are mapped onto C++ classes. I will then demonstrate the mutual benefit of concept and algorithm evolution. Last, some seemingly minor features of the SPHInX package will be highlighted, such as debugging checks, clocks, file parsing, or command line options, that proved to be immensely productive in daily work.

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Dienstag, 16. 04. 2019, 13:30 Uhr (ESH)
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Dr. Li Jie(University of Cambridge, GB)

Macroscopic model for head-on binary droplet collisions in a gaseous mediumIn this work, coalescence-bouncing transitions of head-on binary droplet collisions are predicted by a novel macroscopic model based entirely on fundamental laws of physics. By making use of an existing lubrication theory, we have modified the Navier-Stokes equations to accurately account for the rarefied nature of the interdroplet gas film. Through the disjoint pressure model, we have incorporated the intermolecular Van der Waals forces. Our model does not use any adjustable (empirical) parameters. It therefore encompasses an extreme range of length scales (more than 5 orders of magnitude): from those of the external flow in excess of the droplet size (a few hundred micros) to the effective range of the Van der Waals force around 10 nm. A state of the art moving adaptive mesh method, capable of resolving all the relevant length scales, has been employed. Our numerical simulations are able to capture the coalescence-bouncing and bouncing-coalescence transitions that are observed as the collision intensity increases. The predicted transition Weber numbers for tetradecane and water droplet collisions at different pressures show remarkably good agreement with published experimental values. Our study also sheds new light on the roles of gas density, droplet size and mean free path in the rupture of the gas film.

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Donnerstag, 14. 02. 2019, 14:30 Uhr (ESH)
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Philipp Schroeder(Georg-August-Universität Göttingen)

Building bridges: Pressure-robust FEM, Beltrami flows and structure preservation in incompressible CFDIn this talk, an attempt is made to explain why pressure-robust FEM are (by construction) superior when it comes to simulating incompressible flows with a large amount of large-scale/coherent structures. We show that flows with large-scale structures are frequently dominated by large gradient (curl-free) forces. Pressure-robust methods are designed in exactly such a way that they can treat those forces more accurately than non-pressure-robust methods. Furthermore, the class of generalised Beltrami flows is introduced and placed in context with structure preservation and pressure-robustness. Several numerical examples, both in 2D and in 3D, of laminar and turbulent flows, are shown which underline our statements. All pressure-robust computations make us of (high-order) exactly divergence-free H(div)-(H)DG methods.

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Mittwoch, 23. 01. 2019, 15:00 Uhr (ESH)
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Prof. Vladimir A. Garanzha(Russian Academy of Sciences)

Moving adaptive meshes based on the hyperelastic stress deformationWe suggest an algorithm for the time-dependent mesh deformation based on the minimization of hyperelastic quasi-isometric functional without introducing time derivatives. The source of deformation is a time-dependent metric tensor in Eulerian coordinates. Due to the nonlinearity of the Euler-Lagrange equations we can not assume that the norm of its residual is reduced to zero at each time step. Thus, time continuity of the moving mesh is not guaranteed since iterative minimization may result in considerable displacements even for infinitely small time steps. To solve this problem, we introduce a special variant of factorized representation of Lagrangian metric tensor and nonlinear interpolation procedure for factors of this metric tensor. Continuation problem with respect to interpolation parameters is similar to the hypoelastic deformation with a controlled stress relaxation. At each time step we start with a Lagrangian metric tensor which completely eliminates internal elastic stresses and makes current mesh an exact solution of the Euler-Lagrange equations. The continuation procedure gradually introduces internal stresses back while forcing the deformation to follow the prescribed Eulerian metric tensor. At each step of the continuation procedure the functional is approximately minimized using a few steps of the parallel preconditioned gradient search algorithm. We derive an auxiliary discrete evolution equation for target shape matrices (factors of Lagrangian metric tensor) which resembles stress relaxation equations in hypoelasticity. We present 2d and 3d examples of moving deforming meshes which serve to represent moving bodies for parallel immersed boundary flow solver.

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Donnerstag, 10. 01. 2019, 14:00 Uhr (ESH)
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Dr. Naveed Ahmed(Lahore University of Management Sciences, Pakistan)

Numerical comparisons of finite element stabilized methods for a 2D vortex dynamics simulation at high Reynolds numberIn this talk, I will present an up-to-date and classical Finite Element (FE) stabiliz ed methods for time-dependent incompressible flows. All studied methods belong to the Variational MultiScale (VMS) framework. So, different realizations of stabilized FE-VMS methods are compared in a high Reynolds number vortex dynamics simulation. In particular, a fully Residual-Based (RB)-VMS method is compared with the classical Streamline-Upwind Petrov--Galerkin (SUPG) method together with grad-div stabilization, a standard one-level Local Projection Stabilization (LPS) method, and a recently proposed LPS method by interpolation. These procedures do not make use of the statistical theory of equilibrium turbulence, and no ad-hoc eddy viscosity modeling is required for all methods. Applications to the simulation of a high Reynolds numbers flow with vortical structures on relatively coarse grids are showcased, by focusing on a two-dimensional plane mixing-layer flow. Both Inf-Sup Stable (ISS) and Equal Order (EO) (

H^1)-conforming FE pairs are explored, using a second-order semi-implicit Backward Differentiation Formula (BDF2) in time. Based on the numerical studies, it is concluded that the SUPG method using EO FE pairs performs best among all methods. Furthermore, there seems to be no reason to extend the SUPG method by the higher order terms of the RB-VMS method.