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.

Elementary Particle Physics

Principal Investigator: Dr. Karl Jansen , DESY Zeuthen

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pr74yo

In high-precision low energy particle physics experiments, small but significant discrepancies have been found when compared to expectations from theory. This has substantially increased the interest in precision nucleon structure measurements. Theoretically, strong interaction phenomena are governed by Quantum Chromodynamics (QCD), and at energy scales relevant to the proton structure, the only known way of studying QCD from first principles is via large scale simulations using the lattice formulation.

Computational and Scientific Engineering

Principal Investigator: Prof. Heinz Pitsch , RWTH Aachen

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn56vo

The recent rise of renewable energy sources is promoting the use of hydrogen as a carbon-free energy carrier. One possibility to harness the energy stored in hydrogen is its usage in thermochemical energy conversion processes such as in gas turbines, industrial burners, or internal combustion engines. However, in contrast to conventional fuels, lean hydrogen/air flames are prone to thermodiffusive instabilities, which can substantially change flame dynamics, heat release rates, and flame speeds. To improve prediction capabilities of Large Eddy Simulations of hydrogen/air flames, detailed data of such flames are needed for model development and validation. However, only rare data of three-dimensional thermodiffusively unstable flames that…

Astrophysics

Principal Investigator: Prof. Luciano Rezzolla , Goethe Universität Frankfurt

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn56bi

Gravitational wave detectors such as LIGO, VIRGO, and KAGRA, have brought about an era of multi-messenger astronomy that has given new insights into the merger of binary compact objects. In all cases, the ability to constrain the characteristics of the compact objects is very limited, especially in the absence of an electro-magnetic (EM) counterpart. Gravitational wave events such as GW190425, however, present a very unique opportunity to study the mass gap regime where the binary could consist of either a black hole and a neutron star (BHNS) or a highly asymmetric neutron star binary (BNS).

Elementary Particle Physics

Principal Investigator: Prof. Dr. Francesco Knechtli , Bergische Universität Wuppertal

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn29se

Quantum Chromodynamics (QCD) is the sector of the standard model describing the strong nuclear force, which binds quarks and gluons inside hadrons. The theory confines these constituents, which are never observed directly in experiment. In this project the researchers study charmonium, a system containing a charm quark-anti-quark pair.

Computational and Scientific Engineering

Principal Investigator: Prof. Christian Hasse , TU Darmstadt

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn29so

As a carbon-free fuel, hydrogen has the potential of emerging as the leading energy carrier for next-generation, zero-carbon power generation, and hence has received considerable attention. Hydrogen can offer significant benefits over hydrocarbon fuels, such as wide flammability range, low ignition energy, and high diffusivity. However, the use of hydrogen in gas turbines poses considerable challenges, such as the risk of flashback due to its high flame speed, which adversely affects the performance of hydrogen combustion. Flashback, a problem that occurs in premixed combustors, is the upstream propagation of the flame from the combustor into the premixing tube due to the change in mass flow rate, which could change the combustion process…

Life Sciences

Principal Investigator: Prof. Dr. Timothy Clark , Friedrich-Alexander-Universität Erlangen-Nürnberg

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: Pr74su

G-protein coupled receptors (GPCRs) are membrane proteins that transmit the effects of extracellular ligands to effect changes in the intracellular G-protein signaling system. Approximately 800 GPCRs are encoded in the human genome and approximately half of all marketed drugs target GPCRs. Crystal structures often deviate from the natural system: Proteins, especially membrane-bound ones, do not necessarily crystallize in their biologically active structures and the measures needed to obtain suitable GPCR crystals tend to increase the diversity between the natural environment and the crystal. It is within this context that molecular-dynamics simulations play a special role in GPCR research as a full-value complement to experimental studies.

Astrophysics

Principal Investigator: Prof. Dr. Volker Springel , Max Planck Institute for Astrophysics, Garching

HPC Platform used: SuperMUC-NG at LRZ

Local Project ID: pn34mo

The amazing progress in observational cosmology over the last decades has brought many surprises. Perhaps the most stunning is that we live in a Universe where most of the matter (~85%) is comprised of yet unidentified collisionless dark matter particles, while ordinary baryons produced in the Big Bang make up only a subdominant part (~15%). The real physical nature of dark energy, as well as the mass of the neutrinos which contribute a tiny admixture of “hot” dark matter, are profound and fundamental open questions in physics. To make further progress, this firmly established standard cosmological model will be subjected to precision tests in the coming years that are far more sensitive than anything done thus far.

Computational and Scientific Engineering

Principal Investigator: Karine Truffin , Institut Carnot IFPEN Transports Energie, Energies Nouvelles, Rueil-Malmaison (France)

HPC Platform used: JUWELS of JSC

Local Project ID: pra102/DNS4ICE

Today, car manufacturers rely on CFD tools to design and optimise spark-ignition engines. However, current models of turbulent combustion—which are built based on the assumptions of the flamelet regime—lose their predictivity when used to simulate a highly diluted or ultra-lean combustion involving high turbulent intensities. Yet the combustion in a diluted boosted spark-ignition engine shifts from the flamelet to the thin reaction zone (TRZ) regime. This research project performed direct numerical simulations of premixed C8H18/air statistically flat flame interacting with a turbulent flow field. Results were analysed to develop a combustion model suitable for combustion in the TRZ regime based on the formalism of the coherent flame model.

Astrophysics

Principal Investigator: Minna Palmroth , Finnish Centre of Excellence in Research of Sustainable Space, Helsinki (Finland)

HPC Platform used: Hawk at HLRS

Local Project ID: SIMPLE

Space is the finest plasma laboratory one can reach, hence many of the fundamental and universal physics discoveries of to the fourth state of matter – plasma – root to space physics. The near-Earth space is the only place one can send spacecraft to study the variability of plasma ranging from meters to millions of kilometres and from milliseconds to hundreds of years. However, one can send only a few satellites on a few orbits, making near-Earth space environment modelling crucial. To model the near-Earth space accurately, one requires a good resolution for the 3D position space, and additional 3D space for particle distributions— demanding computing performance that easily can reach the limits of any available supercomputer. 

Materials Science and Chemistry

Principal Investigator: Heiko Briesen, Ekaterina Elts, Anthony Reilly , Chair of Process Systems Engineering, Technical University of Munich (Germany)

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr58la

Solution crystallization and dissolution are of fundamental importance for science and industry. In this project, molecular dynamics simulations were used to study these processes at the molecular scale. By following the motion of molecules towards and away from the crystal surface over short periods of time the intrinsic kinetic behavior that governs the growth and dissolution can be extracted. The obtained information is then used for parametrization of other methods such as kinetic Monte Carlo and continuum simulations to study the dynamics of the crystal surface from the nanoscale up to the microscale and beyond, where the theoretical results would be industrially relevant and easily comparable to experimental results.

Astrophysics

Principal Investigator: Luciano Rezzolla , Institute for Theoretical Physics, Goethe University Frankfurt (Germany)

HPC Platform used: SuperMUC-NG of LRZ

Local Project ID: pn56bi

This ongoing project aims at investigating the long-term evolution of a merging binary system of two neutron stars. The investigation conducted within this project is well aligned with the past research conducted by the Relastro group in Frankfurt and is motivated by the gravitational-wave detection GW170817 and its electromagnetic counterpart, the
so-called kilonova. This kilonova signal is produced by the nuclear processes within the dense and neutron rich mass that is ejected during the merger. Since a lot of mass is ejected during the longterm postmerger evolution, it is crucial to investigate this part via state-of-the-art simulations in order to fully understand the observation.

Computational and Scientific Engineering

Principal Investigator: Christian Stemmer, Stefan Hickel , Technische Universität München, Fakultät für Maschinenwesen

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr45tu

Deceleration of a supersonic flow in a channel by shocks and interaction with the turbulent boundary layer leads to the formation of a complex array of shocks, subsonic and supersonic regions, and recirculation zones. In this project, high-fidelity and well-resolved large-eddy simulations (LES) of such a fully turbulent (Reδ≈105) pseudo-shock system were performed and compared with experimental data. Particular attention is paid to the occurrence of flow instabilities (such as shock motion, shock-boundary layer interaction, and symmetry breaking of the shock system), mixing behaviour in the transonic shear layer, and a comparison with sophisticated RANS turbulence models.

Materials Science and Chemistry

Principal Investigator: Alfred Kersch , Department of Applied Sciences and Mechatronics, Munich University of Applied Sciences (Germany)

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr27su

Leveraging the computing power of HPC systems SuperMUC and SuperMUC-NG hosted at LRZ, researchers of the Munich University of Applied Sciences investigated the piezoelectric properties of ferroelectric hafnia and zirconia, which represent a novel material class based on the fluorite crystal structure. If properly doped, such thin films show large strain effects in field induced phase transitions. A large number of doped supercells were investigated with density functional theory to find the most appropriate dopants.

Computational and Scientific Engineering

Principal Investigator: Jian Fang , Scientific Computing Department, STFC Daresbury Laboratory, UK

HPC Platform used: Hawk of HLRS

Local Project ID: FlowCDR

Micro-scale directional grooves with spanwise heterogeneity can induce large-scale vortices across the boundary layer, which is of great importance to both theoretical research and industrial applications. The direct numerical simulation approach was adopted in this project to explore flow structure and control mechanism of convergent-divergent (C-D) riblets, as well as the impact of their spacing, wavelength and height. The results show that the C-D riblets produce a well-defined secondary flow motion characterised by a pair of weak large-scale counter-rotating vortices. This roll mode can play a key role in supressing separation when the flow undergoes adverse pressure gradients, but it may also lead to the increase of friction drag.

Environment and Energy

Principal Investigator: Prabhakar Shrestha , Institute of Geosciences, Meteorology Department, University of Bonn

HPC Platform used: JUWELS of JSC

Local Project ID: chbn33

Clouds and precipitation are the major source of uncertainty in numerical predictions of weather and climate. A common analysis of polarimetric radar observations and synthetic radar data from numerical simulations provides new methods to evaluate models. Using the Terrestrial Systems Modeling Platform, researchers conducted ensemble simulations for multiple summertime storms over north-western Germany. The simulated cloud processes were compared in the radar space using a forward operator with the measurements from X-band polarimetric radars. In addition, sensitivity studies were conducted using different background aerosol states and land cover types in the model to better understand land-aerosol-cloud-precipitation interactions.

Environment and Energy

Principal Investigator: Sandro Jahn , Institute of Geology and Mineralogy, University of Cologne (Germany)

HPC Platform used: JUWELS of JSC

Local Project ID: chpo15

Geological processes are generally quite complex and occur under a wide range of thermodynamic conditions. The structure and the properties of crystalline and non-crystalline phases in the Earth’s interior are often not accessible directly and must be investigated by experiments and by numerical simulations. In this project, we use predictive molecular simulation approaches to establish relations between structural properties of relevant phases, in particular oxide and silicate glasses and melts and aqueous fluids, at high temperatures and high pressures and their respective thermodynamic and physical properties.

Computational and Scientific Engineering

Principal Investigator: Harald Köstler , Chair for System Simulation, Friedrich-Alexander-Universität Erlangen-Nürnberg

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr86ma

The open-source software framework waLBerla provides a common basis for stencil codes on structured grids with special focus on computational fluid dynamics with the lattice Boltzmann method. Other codes that build upon the waLBerla core are the particle dynamics module MESA-PD and the finite element framework HYTEG. Various contributors have used waLBerla to simulate a multitude of applications, such as multiphase fluid flows, electrokinetic flows, phase-field methods and fluid-particle interaction phenomena. The software design of waLBerla is specifically aimed to exploit massively parallel computing architectures with highest efficiency.

Life Sciences

Principal Investigator: Martin Zacharias , Department of Physics, Technical University Munich

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr27za

Most biological functions are mediated by conformational changes and specific association of protein molecules. Atomistic simulations are ideal to study the molecular details of such systems. However, often the associated timescales are beyond the maximum simulation times that can be reached even on supercomputers. In this project, researchers developed and tested advanced sampling simulations to accelerate protein domain motions and association of partner molecules. These techniques allow to study domain motions and association of protein molecules on currently accessible time scales. They were successfully applied to study the Hsp90 chaperone protein and to several protein-protein and protein-peptide systems of biological importance.

Life Sciences

Principal Investigator: Christine Peter , Computational and Theoretical Chemistry, University of Konstanz

HPC Platform used: JUWELS of JSC

Local Project ID: chkn01

The conformations of ubiquitin chains are crucial for the so-called ubiquitin code, i.e. the selective signaling of ubiquitylated proteins for different fates in the eukaryotic cellular system. Extensive molecular dynamics simulations at two resolution levels were carried out for ubiquitin di-, tri- and tetramers of all possible linkage types. Analyzing the resulting, exceedingly large high-dimensional data sets was made possible by combining highly efficient neural network based dimensionality reduction with density based clustering and a metric to compare conformational spaces. The so obtained conformational characteristics of ubiquitin chains could be correlated with linkage-type and chain-length dependent experimental observations.

Environment and Energy

Principal Investigator: Michael Bader(1), Alice-Agnes Gabriel(2) , (1)Technical University of Munich, (2)Ludwig-Maximilians-Universität München

HPC Platform used: SuperMUC and SuperMUC-NG of LRZ

Local Project ID: pr45fi

In the framework of the ASCETE (Advanced Simulation of Coupled Earthquake and Tsunami Events) project, the computational seismology group of LMU Munich and the high performance computing group of TUM jointly used the SuperMUC HPC infrastructures for running large-scale modeling of earthquake rupture dynamics and tsunami propagation and inundation, to gain insight into earthquake physics and to better understand the fundamental conditions of tsunami generation. The project merges a variety of methods and topics, of which we highlight selected results and impacts in the following sections.

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.