Latest Results Gauss Centre for Supercomputing e.V.

LATEST RESEARCH RESULTS

Find out about the latest simulation projects run on the GCS supercomputers. For a complete overview of research projects, sorted by scientific fields, please choose from the list in the right column.

Life Sciences

Principal Investigator: Michal H. Kolář, Department of Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GCS-prot

The proteasome is a large biomolecular complex responsible for protein degradation. Recent experimental data revealed that there is an allosteric communication between a core and regulatory parts of the proteasome. In the project, researchers have used atomistic simulations to study molecular details of the allosteric signal – in their study triggered by a covalent inhibitor. While the inhibitor causes only subtle structural changes, the proteasome-wide fluctuation changes may explain the self-regulation of the biomolecular machine.

Computational and Scientific Engineering

Principal Investigator: Frank Holzäpfel, German Aerospace Center (DLR), Institute of Atmospheric Physics

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr63zi

Aircraft wake vortices pose a potential threat to following aircraft. Highly resolving numerical simulations provide valuable in-sights in the physics of wake vortex behaviour during different flight phases and under various environmental conditions. Hybrid simulation techniques introduce the flowfield around detailed aircraft geometries into an atmospheric environment that controls the vortical aircraft wake until its decay. The vision of virtual flight in a realistic environment is addressed by the two-way coupling of two separate flow solvers. To mitigate the risk of wake encounters and thereby to improve runway capacity, so-called plate lines have been developed and tested at Vienna airport.

Elementary Particle Physics

Principal Investigator: Owe Philipsen, Institute for Theoretical Physics, Goethe-Universität Frankfurt

HPC Platform used: JUQUEEN of JSC

Local Project ID: hkf8

Using HPC system resources available at the Jülich Supercomputing Centre, scientists of the Institute for Theoretical Physics of the Goethe-Universität in Frankfurt/Germany are performing extensive simulations to theoretically predict the properties of the phase transition from nuclear matter to a quark gluon plasma state.

Computational and Scientific Engineering

Principal Investigator: Andrea Beck, Claus-Dieter Munz, Institute of Aerodynamics and Gasdynamics, University of Stuttgart

HPC Platform used: Hazel Hen of HLRS

Local Project ID: HPCDG

In order to analyse the complex flow in rotating turbomachinery components, researchers from the Institute for Aerodynamics and Gas Dynamics performed high fidelity, large-scale turbulent flow computations of stator-rotor interactions using the discontinuous Galerkin spectral element method on the HPC system Hazel Hen at the High Performance Computing Center Stuttgart (HLRS). The aim of this investigation is to gain insight into the intricate time-dependent behaviour of these flows and to inform future design improvements.

Materials Sciences and Chemistry

Principal Investigator: Ralf Tonner, Computational Materials Chemistry, Philipps-Universität Marburg

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GaPSi

By applying approaches based on computational chemistry, researchers at the University of Marburg are addressing the challenge of designing functional materials in a novel way. Using computing resources at the High-Performance Computing Center Stuttgart, the scientists under leadership of Dr. Ralf Tonner model phenomena that happen at the atomic and subatomic scale to understand how factors such as molecular structure, electronic properties, chemical bonding, and interactions among atoms affect a material's behaviour.

Materials Sciences and Chemistry

Principal Investigator: Eugene A. Kotomin, Department of Physical Chemistry of Solids, Max-Planck Institute for Solid State Research, Stuttgart (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: DEFTD

Project DEFTD is focused on large scale computer simulations of the atomic, electronic and magnetic properties of novel materials for energy applications, first of all, fuel cells transforming chemical energy into electricity, and batteries. Understanding of a role of dopants and defects is a key for prediction of improvement of device performance which is validated later on experimentally. Addressing realistic operational conditions is achieved via combination with ab initio thermodynamics. The state of the art first principles calculations of large and low symmetry are very time consuming and need use of supercomputer technologies as provided at HLRS in Stuttgart.

Elementary Particle Physics

Principal Investigator: Chik Him Wong, University of Wuppertal (Germany)

HPC Platform used: JUWELS and JUQUEEN of JSC

Local Project ID: chwu33

In the search of new physics, some proposed models fall into the category of nearly conformal Strongly Coupled Gauge Theories (SCGTs). Such theories are identified by the almost existence of non-trivial zero (pseudo infrared fixed point) in their beta functions. In this project, the Lattice Higgs Collaboration quantitatively investigates the beta function of nearly conformal SCGTs and observes how the beta function depends on the number of fermion flavors and representations. This provides insight of how SCGTs approach near conformality, which is crucial in the identification of models suitable for the development of new physics.

Computational and Scientific Engineering

Principal Investigator: Thomas Indinger and Lu Miao, Chair of Aerodynamics and Fluid Mechanics, Technical University of Munich

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr42re

With constantly growing fuel prices and toughening of environmental legislation, the vehicle industry is struggling to reduce fuel consumption and decrease emission levels for the new and existing vehicles. One way to achieve this goal is to improve aerodynamic performance by decreasing aerodynamic resistance. Leveraging HPC resources, researchers of the Technical University of Munich conducted a wide range of studies with the aim to improve modeling techniques, develop a profound understanding for flow phenomena, and optimize vehicle shapes.

Materials Sciences and Chemistry

Principal Investigator: Jens Harting, HI-ERN, Forschungszentrum Jülich GmbH (Germany)

HPC Platform used: JUWELS of JSC

Local Project ID: chfz05

This group from the Helmholtz-Institute Erlangen-Nürnberg performed simulations, both on a coarse-grained and a molecular level of detail, elucidating how so-called antagonistic salts, consisting of a large anion and a small cation, trigger the spontaneous formation of highly regular, nanometer sized structures in water/oil mixtures. Due to their size difference the small cations accumulate in the water phase while the large anions go to the oil phase. The resulting electrostatic interactions between the phases can lead to long-range ordering.

Materials Sciences and Chemistry

Principal Investigator: Maddalena D'Amore, Department of Chemistry, University of Turin

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr27si

Ziegler-Natta catalysts are important for industry, but determining exactly how they work is difficult due to their complex nature which involves a number of different active compounds on nano-sized structures. Researchersof the University of Turin led by Dr. Maddalena D’Amore have been using Density Functional Theory (DFT) to try to find out more about these types of systems.

Computational and Scientific Engineering

Principal Investigator: Theresa Trummler, Steffen Schmidt, Institute of Aerodynamics and Fluid Mechanics, Technische Universität München

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr92ho

Recently, European legislative bodies have imposed significant restrictions on the emission level of Diesel injections systems, thus challenging car manufacturers and suppliers to reduce pollution. Improvement of the combustion process and spray quality has become a main objective in fulfilling those policies, which is mainly achieved by increasing injection pressures. Therefore, understanding internal nozzle flows has become a key aspect in designing efficient and durable Diesel injection systems. Since to this date quantitative experimental investigations are challenging, researchers use HPC technologies and computational fluid dynamics to complement experimental findings by providing additional information about the flow topology.

Astrophysics

Principal Investigator: Jose Oñorbe, Universidad de Sevilla, Spain

HPC Platform used: JUWELS of JSC

Local Project ID: CPRA100

The intergalactic medium, the low density gas that lies between galaxies, contains vast information about how the universe evolved and when the first stars formed. In order to provide a solid theoretical platform for current and upcoming observations of the properties of this gas, a series of hydrodynamical cosmological simulations using the Nyx code were run on JUWELS on JSC. These simulations had an unprecedented dynamical range and used a novel approach to account for the challenging inhomogeneous radiation that must be included in these type of calculations.

Elementary Particle Physics

Principal Investigator: Karl Jansen, Deutsches Elektronen-Synchrotron (DESY), Astroteilchenphysik, Zeuthen (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74yo

Understanding the most inner structure of matter has been a driving force of science sine the idea of an "atom" by the antique Greeks. And, with todays supercomputer power we are now in the fascinating position to finally reveal what holds the world together. As a most important step in this direction, in this project, basic properties of the proton, e.g. the spin, the angular momentum and the quark and gluon content as well as their distribution within the proton have been calculated. This constitutes a pioneering step to understand the nature of matter, the very early universe and ultimatley to answer the question where we are coming from.

Computational and Scientific Engineering

Principal Investigator: Christian Hasse

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74li

A series of highly resolved direct numerical simulations (DNSs) of temporally evolving turbulent non-premixed jet flames was conducted on the SuperMUC of LRZ. Two promising approaches were used to analyze the databases. The first approach, on-the-fly tracking flamelet structure, helps to understand the effects of neglecting tangential diffusion (TD) on the performance of classical flamelet models. The second approach - dissipation elements – helps to develop possible closure strategies for including flame-tangential effects in the flamelet models. Moreover, TD was used as an important performance indicator to assess tabulation strategies, differential diffusion effects, and Soret effects in turbulent non-premixed combustion.

Computational and Scientific Engineering

Principal Investigator: Heinz Pitsch, Institute for Combustion Technology, RWTH Aachen University

HPC Platform used: JUWELS of JSC

Local Project ID: cjhpc09

A high fidelity, high Reynolds number direct numerical simulation (DNS) of a planar temporally evolving non-premixed jet flame was performed on the new supercomputer JUWELS of JSC. The DNS enabled the detailed investigation of combustion conditions with a high level of scale interaction between combustion chemistry and turbulence. Furthermore, the simulation was instrumental in understanding how the structure of scalar fields is affected by heat release in non-premixed flames. The insights gained from the DNS are instrumental in the development of new combustion models with the goal of improving the accuracy of simulations of real-world engineering applications.

Computational and Scientific Engineering

Principal Investigator: Jörn Sesterhenn, Institut für Strömungsmechanik und Technische Akustik, Technische Universität Berlin

HPC Platform used: Hazel Hen of HLRS

Local Project ID: JetCool

An effective cooling of the gas turbine components subject to high thermal stresses is vital for the success of new engine and combustion concepts aiming at achieving further improvements in the energy conversion efficiency of the overall machine. The use of pulsating impinging jets - which enlarge vortex structures naturally occurring in the impinging jet flow when no pulsation is enforced - is a promising approach to develop a substantially more performant cooling system. To gain a deeper understanding of how the vortex system behaves under realistic conditions, researchers performed a DNS of a non-pulsating impinging jet flow with fully turbulent inflow conditions and compared its results with a reference case with a laminar inflow.

Life Sciences

Principal Investigator: Christina Scharnagl, Physics of Synthetic Biological Systems (Technische Universität München) and Chemistry of Biopolymers (Wissenschaftszentrum Weihenstephan für Ernährung, Landnutzung und Umwelt, Technische Universität München)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr48ko, pr92so

Intramembrane proteases control the activity of membrane proteins and occur in all organisms. A prime example is g-secretase, cleaving the amyloid precursor protein, whose misprocessing is related to onset and progression of Alzheimer's disease. Since a protease's biological function depends on its substrate spectrum, it is essential to study the repertoire of natural substrates as well as determinants and mechanisms of substrate recognition and cleavage—which is the aim of this collaborative research project. Conformational flexibility of substrate and enzyme plays an essential role for recognition, complex formation and subsequent relaxation steps leading to cleavage and product release.

Life Sciences

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

HPC Platform used: Hazel Hen of HLRS

Local Project ID: Biocat

The development of novel sustainable biocatalytic processes requires systematic studies of the molecular interactions between enzymes, substrates, and solvents. Based on the HLRS HPC infrastructure, comprehensive molecular simulations were performed to investigate substrate binding in enzymatic reaction systems.

Materials Sciences and Chemistry

Principal Investigator: Dominik Marx, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum (Germany)

HPC Platform used: JUQUEEN of JSC

Local Project ID: chbo38

Studying the mechanochemistry of disulfide systems upon nucleophilic attack is a very rich field where each system requires computing resources and CPU time that can only be provided by very powerful supercomputers such as provided by the Gauss Centre for Supercomputing. Simulations run on JUQUEEN of JSC in the course of this project offered a wealth of surprises and novel insights into mechanochemical reactions. While they resulted in discovering unexpected reaction mechanisms, they - amongst others - brought to light an unknown phenomenon with respect to splitting disulphide bonds in water.

Life Sciences

Principal Investigator: Ünal Coskun, Paul Langerhans Institute Dresden of Helmholtz Zentrum München (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr48ci

Diabetes reaches epidemic proportions with a major and growing economic impact on the society. An effective treatment requires atomic-level understanding of how insulin acts on cells. Using molecular dynamics simulations, an international team of researchers studied the process of insulin binding to its receptor and the resulting structural changes at atomic scale with cryogenic election microscopy and atomistic MD simulation. The results of these studies were recently published in the Journal of Cell Biology.