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.

Engineering and CFD

Principal Investigator: Prof. Dr.-Ing. Heinz Pitsch , Institute for Combustion Technology, RWTH Aachen University, Germany

HPC Platform used: SuperMUC-NG of LRZ

Local Project ID: pn29gu

A direct numerical simulation (DNS) with finite rate chemistry has been performed to investigate the influence of flame-wall interaction (FWI) on carbon monoxide (CO) emissions in very lean turbulent premixed methane flames. CO emissions are affected by the mean strain rate of the turbulent flow, the FWI, and the interactions of the flame with the recirculation zones of the flow. The CO production and consumption in the turbulent flame differ strongly from the reaction rates in a freely propagating flame.

Environment and Energy

Principal Investigator: Dr. Claudia Finger , Fraunhofer Research Institution for Energy Infrastructures and Geothermal Systems (IEG), Bochum, Germany

HPC Platform used: JUWELS CPU of JSC

Local Project ID: seisgeotherm

Geothermal energy is vital for renewable power and heating. To improve project safety and efficiency, scientists employ various methods to understand subsurface processes. Monitoring earthquakes is key and reveals how the subsurface reacts to different factors. However, interpreting seismic recordings is challenging due to complex interactions and background noise. Underground processes are complicated by fluids and fault systems. Our project uses computer simulations to analyze seismic waves, enhancing our ability to pinpoint small earthquakes accurately. This helps understanding seismic triggers and reducing hazards. Additionally, we utilize recorded background noise to directly investigate subsurface structures, maximizing data insights.

Astrophysics

Principal Investigator: James R. Beattie and Prof. Christoph Federrath , Research School of Astronomy and Astrophysics, Australian National University

HPC Platform used: SuperMUC at LRZ

Local Project ID: pn73fi

Supersonic, magnetised turbulence is ubiquitous in the interstellar medium of galaxies. Unlike incompressible turbulence, supersonic turbulence is not scale-free. The scale that marks the transition from supersonic to subsonic turbulence is the so-called sonic scale, which in the context of star formation may define the critical value for which regions inside of molecular gas clouds collapse under their own gravity to form stars.

Materials Science and Chemistry

Principal Investigator: Prof. Claudia Draxl , Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Germany

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn29ji

Gallium oxide (Ga2O3), a transparent semiconducting oxide with a wide bandgap of around 4.9 eV, has emerged as a promising candidate for future applications in electronics (Schottky barrier diodes, field-effect transistors), optoelectronics (solar- and visible-blind photodetectors, flame detectors, light emitting diodes, touch screens), and sensing systems (gas sensors, nuclear radiation detectors) [2]. The monoclinic β phase is its most stable and studied polymorph. Compared to the bulk properties, research on its surface properties is still sparse. However, these play a crucial role in many processes and applications, such as epitaxial growth and electrical contacts.

 

Materials Science and Chemistry

Principal Investigator: Dr. Haobo Li , Chair for Theoretical Chemistry, TU München, Germany, Current affiliation: School of Chemical Engineering, The University of Adelaide, Australia

HPC Platform used: JUWELS at JSC

Local Project ID: sacscat

Ammonia (NH3) is a versatile compound that finds applications in fertilizer production and fiber manufacturing. The industrial synthesis of ammonia relies on high temperatures and pressures, and requires large amounts of energy while emitting greenhouse gases. A more promising alternative is the electrochemical nitrogen reduction reaction (NRR), which offers a more efficient and environmentally friendly way for ammonia synthesis. Researchers from Technical University of Munich (TUM) have taken this concept further by utilizing artificial-intelligence methods to theoretically design and screen appropriate catalysts for the NRR process. These catalysts, known as single-atom catalysts, play a crucial role in facilitating the reaction.

Materials Science and Chemistry

Principal Investigator: Prof. Oliver Rheinbach , Technische Universität Bergakademie Freiberg, Germany

HPC Platform used: JUWELS CPU, JUQUEEN and JURECA VIS at JSC

Local Project ID: chfg01

The project "High performance computational homogenization software for multi-scale problems in solid mechanics" focusses on simulating Advanced High-Strength Steels (AHSS) using computational methods that consider the microscale grain structure. The virtual laboratory relies on high-performance computing and robust numerical methods to predict steel behavior before experimental testing. Computational homogenization reduces the number of degrees of freedom drastically and introduces natural algorithmic parallelism. The scalability of new nonlinear solution methods, as well as the FE^2 software FE2TI was demonstrated under production conditions. A complete virtual Nakajima test was performed leveraging the power of modern supercomputers.

Environment and Energy

Principal Investigator: Prof. Dr. Wolfram Mauser , Ludwig Maximilians Universität, Munich, Germany

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn69pe

More food for a growing human demand needs more water to produce it. Nevertheless, global water resources are limited. Without appropriate action towards a most efficient and most sustainable water use, the world will run into a severe water crisis.

In the BMBF research project ViWA we show how High Performance Computing using SuperMUC-NG can open new ways to create the necessary knowledge for action towards more efficient and sustainable water use in agriculture. Complex global crop growth simulations based on climate and environmental data show how water could globally be saved through better farm management. Comparing simulations with actual global crop growth observations using Sentinel-2 satellites create a global monitoring system,…

Materials Science and Chemistry

Principal Investigator: Prof. David Egger , TUM School of Natural Sciences, Technical University of Munich, Germany

HPC Platform used: JUWELS CPU at JSC

Local Project ID: lattdynabs

Halide perovskites are booming as absorber materials for solar cells: they are cheap and easy to make in the lab while delivering devices with efficiencies of converting the energy of sunlight into electricity. An interesting, more fundamental aspect of these materials regards their atomic motions, which are unusual compared to other solar materials. Researchers at the Technical University of Munich used the power of the JUWELS cluster to investigate the impact of these atomic motions on the absorption of sunlight in halide perovskites. Their findings were intriguing: the strong atomic motions do not hinder but are in actuality a beneficial feature for the efficient collection of sunlight in halide perovskites.

Life Sciences

Principal Investigator: Prof. Holger Gohlke , Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, Germany

HPC Platform used: JEWELS BOOSTER at JSC

Local Project ID: CYP450

Heinrich Heine University Researchers use JUWELS to study reactive metabolites in their pursuit of new biotechnological applications.

A research team led by Prof. Dr. Holger Gohlke at the Heinrich Heine University of Düsseldorf is a long-time user of the Jülich Supercomputing Centre’s (JSC’s) world-class high-performance computing infrastructure. The team has recently employed JSC’s JUWELS supercomputer to study a select class of enyzmes that play an outsized role in metabolizing chemical compounds coming from outside the body.

Materials Science and Chemistry

Principal Investigator: Prof. Michael Moseler , Fraunhofer Institute for Mechanics of Materials (IWM), Freiburg, Germany

HPC Platform used: JUWELS at JSC

Local Project ID: chfr04

Controlled and reversible opening and forming of chemical bonds allows to switch material properties by light or mechanical load. The controlled change of material properties to enable different functionalities is a promising route to the design of so-called programmable materials that allow the tailored control of materials functions by well-defined external stimuli. A system that can reversibly form and break bonds is the molecule anthracene. Two anthracene molecules can bind together upon stimulation by UV-light. Heating in turn leads to the release of the formed bonds and thus to the regeneration of the initial state. Here we show that mechanical forces considerably accelerate this backreaction and do not lead to irreversible bond…

Elementary Particle Physics

Principal Investigator: Dr. Frank Lechermann , Ruhr-Universität Bochum, Germany

HPC Platform used: JUWELS/JURECA at JSC

Local Project ID: chhh08

The MIQS project aims at uncovering demanding orbital-based mechanisms in quantum materials driven by strong electron correlation. First-principles many-body approaches are employed to tackle the challenging electronic states in systems such as superconducting nickelates and layered van der Waals magnets. Complex electronic phases are explored on a realistic level by combining density functional theory and dynamical mean-field theory methods on an equal footing. The high computational power of the JUWELS is needed to address the intriguing many-body physics subject to a large number of degrees of freedom at different temperature scales. Predictions and fathom design routes for novel materials and architecture is an essential part of the…

Environment and Energy

Principal Investigator: Prof. Jürgen Kusche , University of Bonn, Institute for Geodesy and Geoinformation, Bonn, Germany

HPC Platform used: JUWELS/JURECA at JSC

Local Project ID: chbn36

Due to a warming atmosphere and ocean, accelerated melting of the Greenland ice sheet and glaciers contribute increasingly to global sea level rise. We investigate this effect by reproducing observed sea level, temperature and salinity of the northern North Atlantic Ocean in a numerical ocean model. We compared different model simulations to situ observations and satellites data. Adding realistic Greenland melting results in a better model agreement with data, especially in Baffin Bay. Our study suggests that further work should focus on improving model resolution souch that small-scale processes can be well represented.

Elementary Particle Physics

Principal Investigator: Prof. Carsten Urbach , Helmholtz-Institut für Strahlen- und Kernphysik (Theorie) and Bethe Center for Theoretical Physics, Universität Bonn, Germany

HPC Platform used: JUWELS/JURECA/JUQUEEN at JSC

Local Project ID: chbn28

It has been a long-standing 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 investigated two- and three-hadron systems using the approach of Lattice QCD.

Engineering and CFD

Principal Investigator: Prof. Dr. Günther Meschke , Institute for Structural Mechanics Department of Civil and Environmental Engineering, Ruhr University Bochum

HPC Platform used: Juwels at JSC

Local Project ID: CHBU28

Using a combination of computational simulations and experiments, researchers at the Ruhr University Bochum are investigating the complex dynamics that govern how cracks propagate in brittle and quasi-brittle materials, such as glass and hard rock. The work has implications both for mining and mineral extraction, as well as designing safer buildings.

Life Sciences

Principal Investigator: Frauke Gräter , Institute for Theoretical Studies, Heidelberg, Germany

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn34ci

A research team at the Heidelberg Institute for Theoretical Studies and Heidelberg University is using the power of high-performance computing (HPC) to better understand how collagen—the most common protein in our body—transports shock and other forces toward its weakest molecular links, giving researchers deeper insight into understanding how collagen in tendons absorbs stress and how this can prevent larger injuries

Engineering and CFD

Principal Investigator: Prof. Dr. Jörg Schumacher , TU Ilmenau

HPC Platform used: JUWELS at JSC

Local Project ID: mesoc

A team of researchers led by TU Ilmenau Professor Jörg Schumacher have been using the JUWELS supercomputer at the Jülich Supercomputing Centre to run highly detailed direct numerical simulations (DNS) of turbulent flows at the so-called mesoscale—the intermediate range where both small-scale turbulent fluid interactions and large-scale fluid dynamics converge.

Elementary Particle Physics

Principal Investigator: Prof. Szabolcs Borsanyi , University of Wuppertal, Wuppertal

HPC Platform used: JUWELS GPU/JUWELS BOOSTER at JSC

Local Project ID: hwu34

A research team led by Prof. Szabolcs Borsányi, long-time users of Gauss Centre for Supercomputing (GCS) resources, have leveraged GCS’s world-class computing resources in pursuit of furthering our understanding of the most fundamental building blocks of matter and their respective roles in how the universe came to be.

Elementary Particle Physics

Principal Investigator: Prof. Szabolcs Borsanyi , Universitiy of Wuppertal, Wuppertal

HPC Platform used: JEWELS_CPU JUWELS_BOOSTER at JSC

Local Project ID: heavycrit

A research team based at the University of Wuppertal has benefited from generous shares of Gauss Centre for Supercomputing (GCS) resources. Participating in many consortia involved in gaining a fundamental understanding of the universe’s most basic building blocks, the team combines numerical theory with experiment in pursuit of a richer understanding of how the universe and all that is in it came to be.

Elementary Particle Physics

Principal Investigator: Prof. Zoltan Fodor , University of Wuppertall, Wuppertal

HPC Platform used: Hawk at HLRS

Local Project ID: GCS-denseqgp

With the help of world-class supercomputing resources from the Gauss Centre for Supercomputing (GCS), a team of researchers led by Prof. Zoltan Fodor at the University of Wuppertal has continued to advance the state-of-the-art in elementary particle physics.

Life Sciences

Principal Investigator: Prof. Dr. Holger Gohlke , Heinrich Heine University Düsseldorf

HPC Platform used: JUWELS Booster at JSC

Local Project ID: hcn2coop

A research team led by Prof. Holger Gohlke at the Heinrich Heine University Düsseldorf is using supercomputing resources at the Jülich Supercomputing Centre (JSC) to better understand so-called hyperpolarization-activated cyclic nucleotide–gated (HCN) channels, which serve as crucial ion channels in the membrane for controlling electric pulses in the brain and heart, among other fundamental processes in the body.

For a complete list of projects run on GCS systems, go to top of page and select the scientific domain of interest in the right column.