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.

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.

Environment and Energy

Principal Investigator: Ulrich Rüde, Lehrstuhl für Informatik 10 (Systemsimulation), Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany)

HPC Platform used: JUWELS and JUQUEEN of JSC, Hazel Hen of HLRS

Local Project ID: cher16 (JSC), TN17 (HLRS)

Convection in the Earth’s mantle is the driving force behind large scale geologic activity such as plate tectonics and continental drift. As such it is related to phenomena like e.g. earthquakes, mountain building, and hot-spot volcanism. Laboratory experiments naturally fail to reproduce the pressures and temperatures in the mantle, thus simulation is a key ingredient in the research of mantle convection. However, since simulating convection in the Earth’s mantle is a very resource consuming HPC application as it requires extremely large grids and many time steps in order to allow models with realistic geological parameters, researchers turn towards GCS supercomputers to tackle this challenge.

Elementary Particle Physics

Principal Investigator: Kálmán Szabó, Forschungszentrum Jülich GmbH (Germany)

HPC Platform used: JUQUEEN of JSC

Local Project ID: chfz03

Researchers of Forschungszentrum Jülich used the computing resources of high-performance computing system JUQUEEN of JSC to improve the understanding of the QCD transition.

Computational and Scientific Engineering

Principal Investigator: Wolfgang Schröder, Institute of Aerodynamics, RWTH Aachen University (Germany)

HPC Platform used: JUQUEEN of JSC

Local Project ID: PRA094

Researchers of the Institute of Aerodynamics at RWTH Aachen University used large-eddy simulation and computational aeroacoustics methods to analyze noise sources in turbulent flames and the interaction of the resulting acoustic waves with the flame and the turbulent flow field. To achieve accurate results of the flow and the acoustic field highly resolved large-scale simulations with several hundred million mesh points are necessary. The simulation results have given new insights into fundamental sound-generation mechanisms and their phase-relationship that are important for the prediction and control of thermoacoustic instabilities, and ultimately, the development of more efficient and gas turbines with lower pollutant emissions.

Elementary Particle Physics

Principal Investigator: Carsten Urbach, Helmholtz Institut für Strahlen und Kernphysik (Theorie), Rheinische Friedrich-Wilhelms-Universität Bonn (Germany)

HPC Platform used: JUWELS and JUQUEEN of JSC, Hazel Hen of HLRS

Local Project ID: JSC: chbn28; HLRS: GCS-HSRP

It is a long lasting dream in nuclear physics to study nuclei like, for instance, carbon directly from Quantum Chromodynamics (QCD), the underlying fundamental theory of strong interactions. Such an endeavor is very challenging both, methodically and numerically. Towards this goal physicists from the European Twisted Mass Collaboration and in particular the University of Bonn have started to investigate two hadron systems using the approach of Lattice QCD.

Materials Sciences and Chemistry

Principal Investigator: Ulrich Aschauer, Department of Chemistry and Biochemistry, University of Bern, Switzerland

HPC Platform used: SuperMUC of LRZ

Local Project ID: pn69fu

Researchers carried out density functional theory defect calculations of materials relevant in energy applications. They calculated Raman spectra of LiCoO2 which allow to follow the structural evolution during charging and discharging of this important class of lithium-ion battery cathode materials and to understand what can lead to their failure. Furthermore, the effect of defects forming on a dissolving metastable surface on the (photo)electrocatalytic performance were calculated, and the team worked on novel computational methods applied to defects that will enable DFT calculations of defects with a similar accuracy than state-of-the-art methods, however at a much-reduced computational cost.

Life Sciences

Principal Investigator: Jacek Czub, Faculty of Chemistry, Department of Physical Chemistry, Gdansk University of Technology (Poland)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pn69fe

ATP synthase is an enzyme found in organisms ranging from primitive bacteria to some of the most complex lifeforms, such as humans. Its energetic efficiency is unrivalled, but not well understood. Researchers of Gdansk University of Technology have been using HPC to study this remarkable enzyme at a level of detail never seen before.

Computational and Scientific Engineering

Principal Investigator: Timo Krappel, Institute of Fluid Mechanics and Hydraulic Machinery, University of Stuttgart

HPC Platform used: Hornet and Hazel Hen of HLRS

Local Project ID: LESFT

In recent years, hydroelectric power plants have received increased attention for the role they play in integrating volatile renewable energies that contribute to stabilizing the electrical grid. One major issue, though, is rooted in running turbines under conditions they were not originally designed for, leading to undesirable flow phenomena. With the standard modeling approaches that are typically used in industry simulations of hydroelectric turbines, simulation accuracy in scenarios where the turbine is used off-design is rather poor. The goal of this project is to increase simulation accuracy by the selection of suitable modeling approaches and the use of a fine mesh resolution, which is only possible by the use of supercomputers.

Environment and Energy

Principal Investigator: Stephan Stellmach and Ulrich Hansen, Institut für Geophysik, Westfälische Wilhelms-Universität Münster

HPC Platform used: JUQUEEN of JSC

Local Project ID: chms15

Rotating convection is ubiquitous in geophysical systems. In generates the Earth magnetic field, stirs the deep atmospheres of giant planets and possibly also drives their strong surface winds. A thorough understanding of these objects requires comprehensive insight into the physics of turbulent convective flows that are strongly constrained by Coriolis forces. Numerical simulations reveal the full three-dimensional structure of the flow, and can be used to guide theoretical modeling.

Computational and Scientific Engineering

Principal Investigator: Luis Cifuentes, Chair of Fluid Dynamics, University of Duisburg-Essen

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr53fa

A GCS large-scale project under leadership of Dr.-Ing. Cifuentes of the University of Duisburg-Essen aims at understanding the physics of entrainment in turbulent premixed flames. This research characterizes the entrainment processes through the study and comparison of the flame front and the enstrophy interface. This is an essential issue in reactive turbulent flows, because a better understanding of the dynamics of the flame front and the enstrophy interface leads to better predictions of flame instabilities and scalar structures.

Materials Sciences and Chemistry

Principal Investigator: Fakher Assaad, Lehrstuhl für Theoretische Physik I, Julius-Maximilians-Universität Würzburg

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr53ju

In this project, researchers use state of the art fermion quantum Monte Carlo methods to understand emergent collective phenomena in correlated electron system. The scientists define and study theoretical models where topology emerges and leads to novel particles at quantum critical points. The flexibility of their approach also makes it possible to study the physics of magnetic moments in a metallic environment. This could, for instance, enable theoretical experiments for understanding magnetic adatoms on metallic surfaces. In this report, a succinct account of the ALF (Algorithms, Lattice, Fermions) program package, which was developed by the scientists, as well as a summary of selected research projects is provided.

Life Sciences

Principal Investigator: Ville R. I. Kaila, Technical University of Munich

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr84gu

In eukaryotes, conversion of foodstuff into electrochemical energy takes place in mitochondria by enzymes of the respiratory chain. Cytochrome c oxidase (CcO) reduces oxygen to water and pumps protons across the membrane. In this project, we elucidated how reduction of metal co-factors in CcO control the proton transfer dynamics. By combining atomistic MD simulations with hybrid QM/MM free energy calculations, we elucidated the location of a transient proton loading site near the active site, and identified how proton channels are activated during the different steps of the catalytic cycle.

Astrophysics

Principal Investigator: Wolfgang Hillebrandt, Max-Planck-Institut für Astrophysik, Garching b. München

HPC Platform used: JUWELS of JSC

Local Project ID: hmu14

Supernovae of Type Ia are modeled as thermonuclear explosions of a carbon-oxygen white dwarf stars. The way these trigger the explosive burning, however, is still unclear. This project performs hydrodynamic simulations that give insights into possible explosion mechanisms. With its pipeline extending from explosion simulation to the derivation of synthetic observables, the project allows for a direct comparison with astronomical observations thus scrutinizing the modeled scenarios.

Life Sciences

Principal Investigator: Jan Hasenauer, (1)Institute of Computational Biology, Helmholtz Zentrum München - German Research Center for Environmental Health, (2)Center for Mathematics, Technische Universität München, (3)Faculty of Mathematics and Natural Sciences, University of Bonn

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr62li

Computational mechanistic modelling using systems of ordinary differential equations (ODE) has become an integral tool in systems biology. Parameters of such models are often not known in advance and need to be inferred from experimental data, which is computationally very expensive. The SuperMUC supercomputer enabled researchers from the Helmholtz Zentrum Munich to evaluate state-of-the-art algorithms and to develop novel, more efficient algorithms for parameter estimation from large datasets and relative measurements.