# Projects

Find out about the latest applications running on the GCS supercomputers. For projects from specific research fields, please choose from the list in the left column.

## Kinetic Model of Ethylene Epoxidation on Ag Surfaces

One of the major challenges in understanding silver’s unique ability to catalyze the partial oxidation of ethylene to ethylene oxide is identifying how different forms of oxygen on silver react with ethylene. Using a highly parallelizable open-source DFT code for electronic-structure calculations and materials modeling at the nanoscale, scientists aimed at achieving a realistic picture of the chemistry of ethylene epoxidation.

**Principal Investigator:** Simone Piccinin, National Research Council-Istituto Officina dei Materiali (CNR-IOM), Trieste (Italy)

**HPC Platform:** Hermit of HLRS - **Date published:** April 2016

**More: Kinetic Model of Ethylene Epoxidation on Ag Surfaces …**

## Nucleon Structure Using Lattice QCD Simulation with Physical Pion Mass

Scientists are leveraging HPC system SuperMUC for state-of-the-art lattice Quantum Chromodynamics (QCD) simulations. Using these Tier-0 computational resources, the team of international researchers has pioneered the calculation of key observables that characterize the structure of protons and neutrons, collectively referred to as nucleons.

**Principal Investigator:** Constantia Alexandrou, University of Cyprus and The Cyprus Institute (Cyprus)

**HPC Platform:** SuperMUC of LRZ - **Date published:** April 2016

**More: Nucleon Structure Using Lattice QCD Simulation with Physical Pion Mass …**

## Simulation of Turbulent Flow With a CFD Method in a Power-Plant Containment

Two-phase flows with water droplets greatly affect the thermal-hydraulic behaviour in the containment of a Pressurized Water Reactor (PWR). In order to predict the local thermal-hydraulic behaviour in a real containment in the case of a severe accident, scientists of the University of Stuttgart generated a three-dimensional geometry of a model containment based on a German PWR.

**Principal Investigator:** Eckart Laurien, Institute of Nuclear Technology and Energy Systems, University of Stuttgart (Germany)

**HPC Platform:** Hermit of HLRS - **Date published:** April 2016

**More: Simulation of Turbulent Flow With a CFD Method in a Power-Plant Containment …**

## Model Development for Meteorological Applications

The dynamic behavior of the atmosphere is driven by processes on a wide range of spatial and temporal scales. In a project run by scientists of the Heidelberg University, those parts of model systems which describe the fluid dynamics and the temperature evolution were investigated. The models are formulated in terms of the velocity, temperature, pressure, and density. The researchers employ a hierarchy of different physical models with an increasing degree of complexity. The task of predicting the evolution of tropical cyclones is a typical challenging example.

**Principal Investigator:** Martin Baumann, Universitätsrechenzentrum, Ruprecht-Karls-Universität Heidelberg (Germany)

**HPC Platform:** JUQUEEN of JSC - **Date published:** March 2016

**More: Model Development for Meteorological Applications …**

## Simulation of Unsteady Loads and Wakes of Wind Turbines at Turbulent Atmospheric Inflow Conditions

In order to develop economic, efficient, and reliable wind turbines, the knowledge of the mechanisms that evoke transient aerodynamic loads effecting blades, tower, and the nacelle is essential. Using high performance computing technologies, researchers of the University of Stuttgart used high-fidelity Computational Fluid Dynamics (CFD) methods to accurately predict these unsteady loads. Particular interest was paid on the interaction of wind turbine and atmospheric boundary layer.

**Principal Investigator:** Thorsten Lutz, Institute of Aerodynamics and Gas Dynamics, University of Stuttgart (Germany)

**HPC Platform:** Hermit and Hornet of HLRS - **Date published:** March 2016

**More: Simulation of Unsteady Loads and Wakes of Wind Turbines at Turbulent Atmospheric Inflow Conditions …**

## Discontinuous Galerkin Methods for Detached Eddy Simulation

Despite the great success of current state-of-the-art fluid flow solvers, the continuing development of computing hardware necessitates new numerical methods for flow simulations. High order methods on unstructured grids like Discontinuous Galerkin discretisations deliver highly accurate results and allow for unprecedented parallelisation efficiency at huge numbers of cores. The project aims to transfer the infrastructure technology (overlapping Chimera grids, mesh movement and deformation, convergence acceleration) from conventional to such advanced solvers to allow application to relevant engineering problems like helicopter simulations in the mid-term future.

**Principal Investigator:** Manuel Keßler, Institut für Aerodynamik und Gasdynamik (IAG), Universität Stuttgart (Germany)

**HPC Platform:** Hornet and Hazel Hen of HLRS - **Date published:** March 2016

**More: Discontinuous Galerkin Methods for Detached Eddy Simulation …**

## High Fidelty Simulations of Rotorcraft Aerodynamics and Aeroacoustics (HELISIM)

The helicopter and aeroacoustics group of IAG runs extensive aerodynamics and aeromechanics simulations of rotorcraft in order to understand not only basic parameters as power requirements or loads on the rotor blades but also to predict acoustic footprints and gain a deeper insight into the interactions between different helicopter components. For this purpose, the group runs simulation setups on HLRS supercomputer Hazel Hen of a magnitude beyond 200 million cells with fifth order accuracy and even up to half a billion cells for selected cases, delivering results directly comparable to real flight test data at unparalleled accuracy.

**Principal Investigator:** Manuel Keßler, Institut für Aerodynamik und Gasdynamik (IAG), Universität Stuttgart (Germany)

**HPC Platform:** Hazel Hen of HLRS - **Date published:** March 2016

**More: High Fidelty Simulations of Rotorcraft Aerodynamics and Aeroacoustics (HELISIM) …**

## Pair-Dominated Plasmas and Radiation in Ultra Intense Fields

Leveraging the petascale computing power of SuperMUC, an international team of researchers performed 2D/3D simulations of laser absorption in dense electron-positron plasmas self-consistently created via electromagnetic cascades. Their numerical findings provide a set of laser parameters to optimize the conversion of optical photons into pairs and gamma rays allowing to mimic extreme astrophysical scenarios and their radiation signatures.

**Principal Investigator:** Thomas Grismayer, GoLP/IPFN, Instituto Superior Técnico, Lisboa (Portugal)

**HPC Platform:** SuperMUC of LRZ - **Date published:** March 2016

**More: Pair-Dominated Plasmas and Radiation in Ultra Intense Fields …**

## Investigation of Delta Wing Time Dependent Flow Characteristics with Lattice-Boltzmann Method

The project Investigation of Delta Wing Time Dependent Flow Characteristics with Lattice-Boltzmann Method is carried out by the Technische Hochschule Ingolstadt, Faculty of Mechanical Engineering, at the High Performance Computing Center Stuttgart. It focuses on the numerical investigation of the delta wing flow under various aspects such as sweep angle variation, sharp or round leading edges, as well as high and lower Reynolds numbers with a Lattice-Boltzmann PowerFLOW solver provided by Exa.

**Principal Investigator:** Erol Oezger, Technische Hochschule Ingolstadt (Germany)

**HPC Platform:** Hermit and Hornet of HLRS - **Date published:** March 2016

**More: Investigation of Delta Wing Time Dependent Flow Characteristics with Lattice-Boltzmann Method …**

## Lattice QCD + QED: Towards a Quantitative Understanding of the Stability of Matter

Leveraging the petascale computing power of HPC system JUQUEEN, scientists at Deutsches Elektronen-Synchrotron (DESY) in Hamburg, Germany, included for the first time both Quantum Chromodynamics (QCD) and Quantum Electrodynamics (QED) in a nonperturbative calculation. This allowed the physicists to predict isospin breaking effects in the meson, baryon and quark sectors from first principles, and in particular the n - p mass difference.

**Principal Investigator: **Gerrit Schierholz, DESY Hamburg (Germany)

**HPC-Platform: **JUQUEEN of JSC – **Date published:** February 2016

**More: Lattice QCD + QED: Towards a Quantitative Understanding of the Stability of Matter …**

## High Accuracy Molecular Dynamics Simulation of Fluids at Interfaces

Mechanical properties of liquid droplets are highly relevant in materials science and manufacturing. The thermodynamics of liquid droplets are also critical for many applications in energy technology, meteorology, and other fields where nucleation in a supersaturated vapour plays an important role. Using molecular dynamics simulations on SuperMUC, researchers investigated these phenomena to capture the length and time scale dependence of finite-size effects on the properties and the dynamics of nano-dispersed phases.

**Principal Investigator:** Martin Horsch, Laboratory of Engineering Thermodynamics, University of Kaiserslautern (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** February 2016

**More: High Accuracy Molecular Dynamics Simulation of Fluids at Interfaces …**

## Computational Modelling of a Lipase at a Hydrophobic Substrate Interface

To gain further insight into how lipases catalyze the hydrolysis of water-insoluble triglycerides like fats and oils, scientists leveraged the computing power of the HLRS HPC infrastructure for a computational modelling of a lipase at a hydrophobic substrate interface. In total, more than 1μs of molecular dynamics simulations were performed on a system consisting of 100,000 atoms.

**Principal Investigator**: Jürgen Pleiss, Institute of Technical Biochemistry, University of Stuttgart (Germany)

**HPC Platform:** Hermit of HLRS - **Date published: **February 2016

**More: Computational Modelling of a Lipase at a Hydrophobic Substrate Interface …**

## Binding Specificity of Biomolecular Interactions

While some proteins of a biological cell are bound to cellular structures others diffuse freely. Especially in a crowded cellular environment, proteins constantly bump into other proteins which sometimes leads to biologically meaningful contact of the two proteins–the binding partners may either remain bound or a chemical reaction may take place. Performing atomistic molecular dynamics simulations on SuperMUC, bioinformaticists try to unravel the biophysical principles underlying such “specific” biomolecular interactions.

**Principal Investigator**: Volkhard Helms, Center for Bioinformatics, Saarland University, Saarbrücken (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published: **February 2016

**More: Binding Specificity of Biomolecular Interactions …**

## Direct Numerical Simulation of an Adverse Pressure Gradient Turbulent Boundary Layer

An international research project aimed at investigating the structure and dynamics of wall-bounded turbulence in adverse pressure gradient environments has resulted in the first Direct Numerical Simulation (DNS) of a self-similar turbulent boundary layers (TBL) in a strong adverse pressure gradient (APG) environment at the verge of separation up to a Reynolds number based on the momentum thickness of 10^{4}.

**Principal Investigator:** Javier Jiménez, Universidad Politécnica de Madrid (Spain)

**HPC Platform:** SuperMUC of LRZ - **Date published:** February 2016

**More: Direct Numerical Simulation of an Adverse Pressure Gradient Turbulent Boundary Layer …**

## Fully-Resolved, Finite-Size Particles in Statistically Stationary, Homogeneous Turbulence

Turbulent flow seeded with solid particles is encountered in a number of natural and man-made systems. Many physical effects occurring when the fluid and the solid phase interact strongly so far have obstinately resisted analytical and experimental approaches – sometimes with far reaching consequences in various practical applications. Using SuperMUC, researchers simulated with unprecedented detail the turbulent flow in an unbounded domain in the presence of suspended, heavy, solid particles in order to understand and describe the dynamics of such particulate flow systems with sufficient accuracy.

**Principal Investigator:** Markus Uhlmann, Karlsruhe Institute of Technology (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** February 2016

**More: Fully-Resolved, Finite-Size Particles in Statistically Stationary, Homogeneous Turbulence …**

## High-Resolution Numerical Analysis of Turbulent Flow in Straight Ducts with Rectangular Cross-Section

Researchers investigated the mechanism of secondary flow formation in open duct flow where rigid/rigid and mixed (rigid/free-surface) corners exist. Employing direct numerical simulations (DNS) on HLRS high performance computing system Hornet, the scientists aimed at generating high-fidelity data in closed and open duct flows by means of pseudo-spectral DNS and at analysing the flow fields with particular emphasis on the dynamics of coherent structures.

**Principal Investigator:** Markus Uhlmann, Karlsruhe Institute of Technology (Germany)

**HPC Platform:** Hornet of HLRS - **Date published:** February 2016

**More: High-Resolution Numerical Analysis of Turbulent Flow in Straight Ducts with Rectangular Cross-Section …**

## Full Scale Modelling of the Proton Driven Plasma Wakefield Accelerator

Leveraging high performance computing system SuperMUC, an international team of researchers performed 3D simulations of scenarios relevant to The Proton Driven Plasma Wakefield Acceleration Experiment framed by AWAKE, an accelerator R&D project based at CERN. Their numerical findings provide a set of conditions for which the long proton bunches could propagate stably over arbitrarily long distances, and explore possible experimental configurations that could be relevant to investigate astrophysical scenarios in the lab.

**Principal Investigator:** Jorge Vieira, Instituto Superior Técnico, Lisboa (Portugal)

**HPC Platform:** SuperMUC of LRZ - **Date published:** February 2016

**More: Full Scale Modelling of the Proton Driven Plasma Wakefield Accelerator …**

## Kinetic Turbulence in the Solar Wind - Turbulent Cascade and Wave-Particle Interaction

An international research collaboration led by the University of Würzburg delved into the subjects of turbulence and particle acceleration in the solar wind by performing highly complex numerical simulations leveraging the particle-in-cell (PiC) approach, a technique used to solve a certain class of partial differential equations thus capable of studying these phenomena. In order to model the complex system of different waves, particles and electromagnetic fields self-consistently, the use of massive computing power such as provided by high performance computing system SuperMUC is inevitable.

**Principal Investigator:** Felix Spanier, Institut für Theoretische Physik und Astrophysik, Universität Würzburg (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** February 2016

**More: Kinetic Turbulence in the Solar Wind - Turbulent Cascade and Wave-Particle Interaction …**

## Exploring the Quark Mass Plane with Open Boundaries

An international team of researchers leveraged the computing power of supercomputer JUQUEEN in the context of a very large international effort in Lattice quantum chromodynamics (QCD). The project addressed important aspects of hadron physics for the very first time respectively with unprecedented accuracy, which would not have been possible without superior high performance computing (HPC) power.

**Principal Investigator:** Andreas Schäfer, Institut für Theoretische Physik, Universität Regensburg (Germany)

**HPC Platform:** JUQUEEN of JSC - **Date published:** January 2016

**More: Exploring the Quark Mass Plane with Open Boundaries …**

## Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers

Researchers from the Deutsches Elektronen-Synchrotron Hamburg (Germany) study and design electron-injection techniques in plasma-wakefield accelerators for the production of high-quality beams suitable for application as free-electron lasers. Since the physics involved in the process cannot be treated analytically in most of the cases of interest, particle-in-cell simulations are required which allow to calculate the response of the plasma electrons to the passage of charged beams and/or high-intensity lasers.

**Principal Investigators:** Jens Osterhoff and Alberto Martinez de la Ossa, Deutsches Elektronen-Synchrotron - DESY, Hamburg (Germany)

**HPC Platform:** JUQUEEN of JSC - **Date published:** January 2016

**More: Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers …**

## Quantum Monte-Carlo and Exact Diagonalization Studies of Correlated Electron Systems

Scientists of the Department of Theoretical Physics and Astrophysics of the Universität Würzburg are leveraging the computing power of high performance computing system SuperMUC of the LRZ to perform model calculations which are particularly relevant for our understanding of low energy phenomena. These model calculations are essential for computing critical phenomena and associated critical exponents which define universality classes.

**Principal Investigators:** Prof. Dr. F. F. Assaad and Prof. Dr. W. Hanke, Institut für Theoretische Physik und Astrophysik, Universität Würzburg (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** January 2016

**More: Quantum Monte-Carlo and Exact Diagonalization Studies of Correlated Electron Systems …**

## Direct Numerical Simulations of Cloud Cavitation Collapse

Leveraging the petascale computing power of HPC system JUQUEEN of the Jülich Supercomputing Centre, researchers at the Chair of Computational Science at ETH Zurich performed unprecedented large-scale simulations of cloud cavitation collapse with up to 75’000 vapor cavities on resolutions of up to 0.5 trillion mesh cells and 25’000 time steps.

**Principal Investigator:** Petros Koumoutsakos, Computational Science & Engineering Laboratory, ETH Zurich (Switzerland)

**HPC Platform:** JUQUEEN of JSC - **Date published:** January 2016

**More: Direct Numerical Simulations of Cloud Cavitation Collapse …**

## Direct Numerical and Large Eddy Simulation of Wall-Bounded Flows for Aeroacoustic Source Term Identification

In order to gain a deeper understanding of the aerodynamic noise generation mechanisms and transmission for automotive applications, researchers from the Universität Erlangen leveraged HPC system SuperMUC of LRZ to develop a hybrid aeroacoustic method. The turbulent flow over a forward-facing step served as a test case for the final validation of a hybrid scheme for the computation of broadband noise, as caused typically by turbulent flows.

**Principal Investigator:** Christoph Scheit, Lehrstuhl für Prozessmaschinen und Anlagentechnik, Friedrich-Alexander Universität Erlangen-Nürnberg (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** January 2016

**More: Direct Numerical and Large Eddy Simulation of Wall-Bounded Flows for Aeroacoustic Source Term Identification …**

## Large Eddy Simulation of a Pseudo-Shock System Within a Laval Nozzle

Researchers of the Technische Universität München conducted large-eddy simulations (LES) on HPC system SuperMUC of LRZ for numerical investigations of a pseudo-shock system. These pseudo-shock systems influence the reliability and performance of a wide range of flow devices, such as ducts and pipelines in the field of process engineering and supersonic aircraft inlets. Thus, the optimization of pseudo-shock systems is of great academic and commercial interest.

**Principal Investigator: **Stefan Hickel, Technische Universität München (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** December 2015

**More: Large Eddy Simulation of a Pseudo-Shock System Within a Laval Nozzle …**

## Gluonic Scale Setting With √t_{0} and w_{0}

Physicists at the University of Wuppertal harness the supercomputer power of the JSC HPC system JUQUEEN to carry out a computation of the gluonic scales √t_{0} and w_{0} in QCD with 2+1+1 dynamical quarks where each of them is taken at its respective physical mass.

**Principal Investigator:** Stephan Dürr, Institut für Theoretische Physik, FB-C, Universität Wuppertal (Germany)

**HPC Platform: **JUQUEEN of JSC - **Date published:** December 2015

**More: Gluonic Scale Setting With √t0 and w0 …**

## Large-Scale Phase-Field Simulations of Ternary Eutectic Directional Solidification

Ternary super-alloys with defined properties for high-performance materials are of growing importance in many industries. Using the phase-field method and exploiting the computing power of GCS HPC systems, scientists simulated the ternary eutectic directional solidification of Al-Ag-Cu (Aluminum – Silver – Copper) to study the resulting patterns and the 3D-development of the micro structure with the aim to gain a better understanding of material- and process parameters of the highly complex solidifying process.

**Principal Investigator:** Britta Nestler, Institute of Applied Materials-Computational Materials Science, Karlsruhe Institute of Technology

**HPC Platform: **Hornet and Hazel Hen of HLRS - **Date published:** Nov. 2015

**More: Large-Scale Phase-Field Simulations of Ternary Eutectic Directional Solidification …**