24th Results and Review Workshop of the HLRS

Thursday, October 7th, 2021

9:00 Welcome
Dr.-Ing. Bastian Koller (Deputy Director of HLRS)

9:05 Opening
Prof. Dr. Wolfgang E. Nagel, Universität Dresden
(Chairman of the Steering Committee of HLRS)

Session 1: CFD
Chairman: Prof. Dr.-Ing. Ewald Krämer, Universität Stuttgart

9:15 CWING
Annual Report of the Project CWING (44144) - turbulent flow control on a wing
Davide Gatti, Marco Atzori, Ricardo Vinuesa, Alexander Stroh, Georg Fahland,
Bettina Frohnapfel, and Philipp Schlatter
Institute of Fluid Mechanics, Karlsruhe Institute of Technology

On the validity of the linear Boussinesq hypothesis for selected internal cooling features
of gas turbine blades
P. Wellinger and B. Weigand
Institute of Aerospace Thermodynamics (ITLR), University of Stuttgart

9:55 ridgewav
Secondary flow and longitudinal sediment patterns in turbulent channel flow over
a bed of mobile particles in domains of small to intermediate size
Markus Scherer and Markus Uhlmann
Institute for Hydromechanics (IfH), Karlsruhe Institute of Technology (KIT)

10:15 FS3D
Direct Numerical Simulation of a Disintegrating Liquid Rivulet at a Trailing Edge
Adrian Schlottke, Matthias Ibach, Jonas Steigerwald, and Bernhard Weigand
Institute of Aerospace Thermodynamics (ITLR), University of Stuttgart

10:35 Break

10:50 GCS-Lamt
Direct numerical simulation of bypass transition under free-stream turbulence
for compressible flows
Duncan Ohno, Björn Selent, Markus J. Kloker, and Ulrich Rist
Institute of Aerodynamics and Gas Dynamics (IAG), University of Stuttgart

11:10 GCS-PASC
Finite-size particle dynamics and scalar transport in turbulent open channel flow
over a mobile sediment bed
Michael Krayer, Markus Scherer, and Markus Uhlmann
Institut Institute for Hydromechanics, Karlsruhe Institute of Technology

11:30 hpcmphas
A Narrow Band-Based Dynamic Load Balancing Scheme for the Level-Set Ghost-Fluid Method
Daniel Appel, Steven Jöns, Jens Keim, Christoph Müller, Jonas Zeifang, and Claus-Dieter Munz
Institute of Aerodynamics and Gas Dynamics (IAG), University of Stuttgart

11:50 SEAL
Uncertainty Quantification in High Order Computational Fluid Dynamics
Jakob Dürrwächter, Andrea Beck, and Claus-Dieter Munz
Institut für Aerodynamik und Gasdynamik (IAG), Universität Stuttgart

12:10 Lunch Break

Session 2: Reactive Flows, Transport and Climate Research
Chairman: Prof. Dr. Dietmar H. Kröner, Universität Freiburg

Carrier-phase direct numerical simulation of pulverised coal combustion
in the presence of flue gas recirculation
Ali Shamooni, Oliver T. Stein, and Andreas Kronenburg
Institut für Technische Verbrennung (ITV), Universität Stuttgart

13:30 TurboRe
Numerical calculation of Lean-Blow-Out (LBO) of a premixed and turbulent burner
consisting of an array of jet flames
Alexander Schwagerus and Peter Habisreuther
Engler-Bunte-Institute Combustion Technology, Karlsruhe Institute of Technology

13:50 MPCONV
Investigating the contribution of climate change to extreme precipitaiton events aided
by high-resolution simulations of the ICON model
Andrew Barrett, Julia Thomas, and Corinna Hoose
Institute for Meteorology and Climate Research, Karlsruhe Institute of Technology

WRF simulations to investigate processes across scales
Hans-Stefan Bauer, Thomas Schwitalla, Oliver Branch, and Rohith Thundathil
Institute of Physics and Meteorology, University of Hohenheim

14:30 Break

Session 3: Materials Research and Miscellaneous Topics
Chairman: Prof. Dr. Britta Nestler, Karlsruher Institut für Technologie (KIT)

14:45 MMHBF2
Scaling in the context of molecular dynamics simulations with ms2 and ls1 mardyn
Simon Homes, Robin Fingerhut, Gabriela Guevara-Carrion, Matthias Heinen, and Jadran Vrabec
Thermodynamik und Thermische Verfahrenstechnik, Technische Universität Berlin

15:05 pace3d
High-Performance Multiphase-Field Simulations of Solid-State Phase Transformations
using PACE3D
E. Schoof, T. Mittnacht, M. Seiz, P. Hoffrogge, H. Hierl, and B. Nestler
Institute of Applied Materials (IAM), Karlsruhe Institute of Technology (KIT),
and Institute of Digital Materials, Hochschule Karlsruhe Technik und Wirtschaft

15:25 Def-2-Dim
Production of defects in two-dimensional materials under ion and electron irradiation:
insights from advanced first-principles calculations
S. Kretschmer, T. Joseph, S. Ghaderzadeh, Y. Wei, M. Ghorbani-Asl, and A. V. Krasheninnikov
Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf

15:45 Break

Session 4: Computer Science and Bioinformatics
Chairman: Prof. Dr. Peter Bastian, Universität Heidelberg

16:00 GCS-MDDC
Dynamic Molecular Dynamics Ensembles for Multiscale Simulation Coupling
Philipp Neumann, Niklas Wittmer, Vahid Jafari, Steffen Seckler, and Matthias Heinen
Chair for High Performance Computing, Helmut-Schmidt-University Hamburg

16:20 SDA
Scalable Discrete Algorithms for Big Data Applications
Demian Hespe, Lorenz Hübschle-Schneider, Peter Sanders, Dominik Schreiber, and Lukas Hübner
Institute of Theoretical Informatics, Department of Computer Science, Karlsruhe Institute of Technology

16:40 EnzymAgglo
Data-driven multiscale modeling of self-assembly and hierarchical structural formation
in biological macro-molecular systems
P.N. Depta, C. Jacobi, A.-P. Zeng, M. Dosta, and S. Heinrich
Institute of Solids Process Engineering and Particle Technology, Hamburg University of Technology

17:00 MY-ATRIA
MY-ATRIA project at ForHLR II - 2020/2021 annual project report
Luca Azzolin, Axel Loewe, and Olaf Dössel
Institute of Biomedical Engineering, Karlsruhe Institute of Technology (KIT)

17:20 Break

17:30 Poster Session (000-START)
After the break out rooms are started, we all meet first in room 000-START.
Then all presenters go to their poster room and stay there as contact person.
All others are invited to walk around.

--- CFD ---

DropImp (001-CFD-DropImp) poster as pdf
Numerical simulation of flake orientation during droplet impact on substrates in spray painting processes
Qiaoyan Ye
Fraunhofer-Institut für Produktionstechnik und Automatisierung IPA, Fraunhofer-Institut, Stuttgart

GCS-ANPIT (002-CFD-GCS-ANPIT) poster as pdf
Analysis of the Hot Gas Ingress into the Wheel Space of an Axial Turbine Stage
Jannik Borgelt, Thomas Hösgen, Matthias Meinke, and Wolfgang Schröder
Institute of Aerodynamics and JARA Center for Simulation and Data Science, RWTH Aachen University

HiViLiq (003-CFD-HiViLiq) poster as pdf
A Low-Pass Filter for Linear Forcing in the Open-Source Code OpenFOAM
- Implementation and Numerical Performance
Jordan Denev, Thorsten Zirwes, Feichi Zhang, and Henning Bockhorn
Steinbuch Centre for Computing, Karlsruhe Institute of Technology

hpcdg (004-CFD-hpcdg) poster as pdf
Development of Turbulent Inflow Methods for the High Order HPC Framework FLEXI
Daniel Kempf, Min Gao, Andrea Beck, Marcel Blind, Patrick Kopper, Thomas Kuhn, Marius Kurz,
Anna Schwarz, and Claus-Dieter Munz
Institute of Aerodyamics and Gas Dynamics (IAG), University of Stuttgart

Hyperbol (005-CFD-Hyperbol) poster as pdf
Numerical simulation of vortex induced pressure fluctuations in the runner
of a Francis turbine at deep part load conditions
Jonas Wack, Marco Zorn, and Stefan Riedelbauch
Institute of Fluid Mechanics and Hydraulic Machinery, University of Stuttgart

SCBOPT (006-CFD-SCBOPT) poster as pdf
Validation of ACD and ACL Propeller Simulation Using Blade Element Method Based
on Airfoil Characteristics
Michael Schollenberger, Mário Firnhaber Beckers, and Thorsten Lutz
Institute of Aerodynamics and Gas Dynamics (IAG), University of Stuttgart

swirl (007-CFD-swirl) poster as pdf
Numerical Investigation of the Flow and Heat Transfer in Convergent Swirl Chambers
Florian Seibold and Bernhard Weigand
Institute of Aerospace Thermodynamics, University of Stuttgart

--- Reactive Flows ---

2PHASE (008-Rea-2PHASE) poster as pdf
Characteristics of flash-boiling
A. Kronenburg, D. D. Loureiro, and J. W. Gärtner
Institute for Combustion Technology, University of Stuttgart

--- Transport and Climate Research ---

WRFHYDRO-TAG (009-Cli-WRFHYDRO-TAG) poster as pdf
The role of lateral terrestrial water flow on land-atmospheric water pathways
J. Arnault and H. Kunstmann
Institute of Meteorology and Climate Research Atmospheric Environmental
Research (IMK-IFU), Karlsruhe Institute of Technology

GLOMIR+ (010-Cli-GLOMIR+) poster as pdf
Annual Report for the HPC Project GLOMIR+ (GLObal MUSICA IASI Retrievals - plus)
Matthias Schneider, Benjamin Ertl, Christopher Diekmann, and Farahnaz Khosraw
Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology

MIPAS_V7 (011-Cli-MIPAS_V7) poster as pdf
Global Long-Term MIPAS Data Processing
M. Kiefer, B. Funke, M. Garcia-Comas, U. Grabowski, A. Linden, and G. Nedoluha
Institute of Meteorology and Climate Research, Karlsruhe Institute of Technology

--- Materials Research ---

DiHu (012-Mat-DiHu) poster as pdf
Bridging Scales with Volume Coupling - Scalable Simulations of Muscle Contraction
and Electromyography
Benjamin Maier, David Schneider, Miriam Schulte, and Benjamin Uekermann
Institute for Parallel and Distributed Systems, University of Stuttgart

VirtMat (013-Mat-VirtMat) poster as pdf
Virtual Materials Design
Tobias Schlöder, Saientan Bag, Syamal Praneeth Chilakalapudi, Artem Fediai,
Pascal Friederich, Shahriar Moritz Heidrich, Mersad Mostaghimi, Ali Deniz Özdemir,
Yohanes Pramudya, and Wolfgang Wenzel
Institute of Nanotechnology, Karlsruhe Institute of Technology

--- Miscellaneous Topics ---

FWUG (014-Mis-FWUG) poster as pdf
Large Scale Simulations in the Software Toolbox UG4
Ruben Buijse, Martin Parnet, and Arne Nägel
Goethe Center for Scientific Computing, Goethe University Frankfurt

ShapeOptCompMat (015-Mis-ShapeOptCompMat) poster as pdf
Scalable Multigrid Algorithm for Fluid Dynamic Shape Optimization
Jose Pinzon, Martin Siebenborn, and Andreas Vogel
Department of Mathematics, University of Hamburg
and High Performance Computing in the Engineering Sciences, Ruhr University Bochum

--- Computer Science ---

lamd (016-Inf-lamd) poster as pdf
Load-Balancing and Spatial Adaptivity for Coarse-Grained Molecular Dynamics Applications
Dirk Pflüger and Steffen Hirschmann
Institute for Parallel and Distributed Systems, Scientific Computing, University of Stuttgart

--- Molecules, Interfaces, and Solids ---

2DSFG (017-Mol-2DSFG) poster as pdf
Ionic liquids confined between metallic surfaces: Structural, dynamical and thermodynamical properties
Samuel Ntim and Marialore Sulpizi
Condensed Matter Theory Group, Institute of Physics, Johannes Gutenberg University Mainz

GaPSi (018-Mol-GaPSi) poster as pdf
Reactivity of Organic Molecules on Semiconductor Surfaces Revealed by Density Functional Theory
Fabian Pieck, Jan-Niclas Luy, Florian Kreuter, Badal Mondal, and Ralf Tonner
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry, University of Leipzig

FCSS (019-Mol-FCSS) poster as pdf
Dynamical properties of the Si(553)-Au nanowire system
Mike N. Pionteck, Felix Bernhardt, Johannes Bilk, Christof Dues, Kevin Eberheim,
Christa Fink, Kris Holtgrewe, Niklas Jöckel, Brendan Muscutt, Florian A. Pfeiffer,
Ferdinand Ziese, and Simone Sanna
Institut für Theoretische Physik and Center for Materials Research, Justus-Liebig-Universität Gießen

--- Physics ---

Flexadfg (020-Phy-Flexadfg) poster as pdf
Ligand-induced protein stabilization and enhanced molecular dynamics sampling techniques
Timo Schäfer, Andreas C. Joerger, John Spencer, Friederike Schmid, and Giovanni Settanni
Institute of Physics, Johannes Gutenberg University Mainz

Radio-Inc (021-Phy-Radio-Inc) poster as pdf
Simulating radio emissions from inclined air showers initiated by ultra-high energy cosmic rays
Tim Huege, Felix Schlüter, and Vladimir Lenok
Institut für Astroteilchenphysik, Karlsruhe Institute of Technology (KIT)

--- Structural Mechanics ---

ANNdirect (022-Str-ANNdirect) poster as pdf
A new machine learning based method to determine directly validated material model parameters
for sheet metal forming simulations
Celalettin Karadogan and Patrick Cyron
Institute for Metal Forming Technology, University of Stuttgart

18:30 Break

18:35 Social Event "Virtual beer garden" starts in room (000-START)
To create a pleasant atmosphere, we would like to encourage you to move from your workplace
to a comfortable place in your home. Please provide snacks or fingerfood and something to drink for you!
We will first meet together in the main room (preferably with video) and then go together to room 000-START.
Afterwards we can spread out on the "tables" and talk in small groups. Of course you have the opportunity
to move freely between the "tables" in the "beer garden conference".
We have prepared 4 large theme tables (CFD, Transport-Climate, Physics-Chemistry, Miscellaneous)
and 5 small tables for small group discussions (SOCIAL-smalltable)

Friday, October, 8th, 2021

Session 5: Molecules, Interfaces, and Solids
Chairman: Prof. Dr. Christoph van Wüllen, Universität Kaiserslautern

9:15 ECHO
Electro-Catalysis for H2O Oxidation
Travis Jones
Department of Inorganic Chemistry, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

Characteristics of Analyte Retention, Surface Diffusion, Effective Pore Diffusion, and Nonlinear
Adsorption in Reversed-Phase Liquid Chromatography from Molecular Dynamics Simulations
Nicole Trebel, Andreas Steinhoff, Alexandra Höltzel, and Ulrich Tallarek
Department of Chemistry, Philipps-University Marburg

9:55 LASMD
Molecular Dynamics Simulation of Selective Laser Melting
Fabio Oelschläger, Dominc Klein, Sarah Müller, and Johannes Roth
Institut für Funktionelle Materie und Quantentechnologien, Universität Stuttgart

10:15 EWF
Molecular Dynamics Investigations on the Influence of solutes on the tensile behavior of Polyamide6
W. Verestek and S. Schmauder
Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre (IMWF), Universität Stuttgart

10:35 Break

Session 6: Physics
Chairman: Prof. Dr. Peter Nielaba, Universität Konstanz

10:55 MCTDHB
Quantum simulators, phase transitions, resonant tunneling, and variances:
A many-body perspective
A. U. J. Lode, O. E. Alon, J. Arnold, A. Bhowmik, M. Büttner, L. S. Cederbaum,
B. Chatterjee, R. Chitra, S. Dutta, C. Georges, A. Hemmerich, H. Keßler, J. Klinder,
C. Lévêque, R. Lin, P. Molignini, F. Schäfer, J. Schmiedmayer, and M. Žonda
Institute of Physics, University of Freiburg

Accreting supermassive black bole binaries with the stationary-spacetime code BHAC
Roman Gold, Luciano Rezzolla, Hector Olivares, Samuel Tootle, and Jens Papenfort
Physics Department, University of Southern Denmark, Odense, and Theoretical
Astrophysics, Institute for Theoretical Physics, Goethe University of Frankfurt

11:35 GCS-HQCD
Hadronic contributions to the anomalous magnetic moment of the muon from Lattice QCD
M. Cè, E. Chao, A. Gérardin, J. R. Green, G. von Hippel, B. Hörz, R. J. Hudspith, H.B. Meyer,
K. Miura, D. Mohler, K. Ottnad , S. Paul, A. Risch, T. San José, and H. Wittig
Theory / Hadron QCD, GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt

11:55 Lunch Break and meeting of Steering Committee
The Steering Committee meets in the room (Steering Committee) for spike decision.

13:00 Awarding of Golden Spikes of HLRS

13:15 End

anytime HLRS - HAWK - Virtual Tour 1

anytime HLRS - HAWK - Virtual Tour 2

anytime HLRS - Virtual Reality