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

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GCS-SOPF

Researchers of the Institute of Aerodynamics (AIA) at RWTH Aachen University conducted large-scale benchmark simulations on supercomputer Hazel Hen of the High-Performance Computing Center Stuttgart to analyze the interaction of non-spherical particles with turbulent flows. These simulations provide a unique data base for the development of simple models which can be applied to study complex engineering problems. Such models are required in a larger research framework to improve the efficiency of pulverized coal and biomass combustion to significantly reduce the CO2 emissions.

Life Sciences

Principal Investigator: Ville R. I. Kaila, Department of Chemistry, Technical University of Munich (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74ve

Designing new enzymes is a grand challenge for modern biochemistry, and there are few examples for artificial enzymes with significant catalytic rate accelerations. We have developed a new method for computational enzyme design where we mimic evolution in nature and randomly mutate amino acids using a Metropolis Monte Carlo (MC) procedure. The aim of the method is to identify substitutions that increase the catalytic activity of enzymes. We probe the catalytic activity by quantum mechanics/classical mechanics (QM/MM) calculations, which are important for accurately modeling chemical reactions.

Computational and Scientific Engineering

Principal Investigator: Andreas Kempf, Institute for Combustion and Gas Dynamics, Chair of Fluid Dynamics, University of Duisburg-Essen

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GCS-JFLA

Transient mixing and ignition play a significant role in many systems, where combustion efficiency and emissions are controlled by ignition and mixing dynamics. In the present work, high fidelity simulations of a pulsed fuel injection system are carried out using state of the art numerical tools and high-performance computing. The results contain all parameters that affect ignition dynamics and are mined and analyzed. The physics of transient reactive turbulent jets are thus identified and presented that partners in industry and academia can improve their understanding of the process and work on the design of better combustion devices.

Elementary Particle Physics

Principal Investigator: Kálmán Szabó, Institute for Advanced Simulation at Jülich Supercomputing Centre

HPC Platform used: JUQUEEN of JSC

Local Project ID: hjs00

Using the high-performance computing resources available at the Jülich Supercomputing Centre, scientists computed the mass difference between the up and down quarks. The result has been published in Physical Review Letters.

Environment and Energy

Principal Investigator: Paolo Mori, Institute of Physics and Meteorology, University of Hohenheim

HPC Platform used: Hazel Hen of HLRS

Local Project ID: WRFSFHOA

Regional climate simulations at the convection-permitting scale (< 4 km) have the potential to improve seasonal forecasts, especially where complex topography hinders global models. Due to high computational costs, tests using state-of-the-art ensemble forecasts have not been performed yet. In this one-year case study, a Weather Research and Forecasting (WRF) multi-physics ensemble was used to downscale the SEAS5 ensemble forecast over the Horn of Africa. Reliability of precipitation prediction is improved, although the global model’s biases in temperature and precipitation are not reduced. Measurable added value against the global model is provided for intense precipitation statistics over the Ethiopian highlands.

Materials Sciences and Chemistry

Principal Investigator: Axel U. J. Lode(1) and Alexej I. Streltsov(2), (1)Technische Universität Wien, now: Institute of Physics, Albert-Ludwig University of Freiburg, (2) Institute of Physical Chemistry, Universität Heidelberg

HPC Platform used: Hazel Hen of HLRS

Local Project ID: MCTDHB

Granular matter is typically the result of random pattern formation in a solid, like breaking a glass or pulverizing a rock into pieces of variable sizes. Faraday waves are patterns that appear on a fluid that is perturbed by an external drive that oscillates in resonance. Faraday waves aren't random; in contrast to granular matter, these waves are regular, standing, periodic patterns, seen for instance in liquids in a vessel that is shaken. Surprisingly, granulation and Faraday waves can exist in quantum systems too and, even more surprisingly, they can be produced in the same quantum system: in a gas of trapped atoms cooled very close to absolute zero temperature. When the strength of interactions between atoms is modulated, a Faraday...

Elementary Particle Physics

Principal Investigator: Ulf-G. Meißner(1) and Timo Lähde(2), (1)Universität Bonn und Forschungszentrum Jülich, (2) Institute for Advanced Simulation, Forschungszentrum Jülich

HPC Platform used: JUQUEEN of JSC

Local Project ID: jikp05

The electric dipole moment of the neutron, measuring the distance of positive and negative charge density in the neutron as shown in the image (left), provides a unique and sensitive probe to physics beyond the Standard Model. It has played an important part over many decades in shaping and constraining numerous models of CP violation. QCD allows for CP-violating effects that propagate into the hadronic sector via the so-called θ term Sθ in the action, S = S + Sθ, with Sθ = i θ Q, where Q is the topological charge. In this project the electric dipole moment dn of the neutron has been computed from a fully dynamical simulation of lattice QCD with nonvanishing θ term. We find dn = −3.9(2)(9) × 10−16 θ e cm, which, when combined with the...

Computational and Scientific Engineering

Principal Investigator: Andreas Kempf, Institute for Combustion and Gas Dynamics, Chair of Fluid Dynamics, University of Duisburg-Essen

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GCS-snef

Shock-tube experiments are a classical technique to provide data for reaction mechanisms and thus help to reduce emissions and increase the efficiency of combustion processes. A shock-tube experiment at critical conditions (low temperature), where the ignition occurs far away from the end wall, is simulated. Understanding the mechanism that leads to such a remote ignition is crucial to improve the quality of future experiments.

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.

Materials Sciences and Chemistry

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

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74va

Highly dispersed gold/titania catalysts are widely used for key reactions, notably including the selective oxidation of alcohols in the liquid phase using molecular oxygen. The mechanistic details of this reaction are mostly unknown. Especially the pivotal role of water in stabilizing charge transfer and its actual chemical role in the reaction mechanism is of great interest. In this project, scientists at the Ruhr-Universität Bochum use enhanced sampling ab initio molecular dynamics simulations to elucidate the mechanistic detail of thermally activated liquid-phase methanol oxidation focusing also on the activation of oxygen.

Elementary Particle Physics

Principal Investigator: Dr. habil. Georg Bergner, Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universität Jena

HPC Platform used: JUQUEEN of JSC and SuperMUC of LRZ

Local Project ID: hms19 and pr27ja

Supersymmetry is an important theoretical concept in modern physics. It is an essential guiding principle for the extension of the Standard Model of particle physics and for new theoretical concepts and analytical methods. In this project the supersymmetric version of the strong forces that bind nuclear matter are investigated. These investigations provide new insights for theories beyond the Standard Model and new perspectives for a better understanding of the general nature of strong interactions.

Computational and Scientific Engineering

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

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GCS-mres

In order to support sustainable powertrain concepts, synthetic fuels show significant potential to be a promising solution for future mobility. It was found that the formation of soot and CO2 emissions during the energy transformation process of synthetic fuels can be reduced compared to conventional fuels and that sustainable fuel production pathways exists. Simulations of these multiphase, reactive systems are needed to fully unlock the potential of new powertrain concepts. Due to the large separation of scales, these simulations are only possible with current supercomputers.

Materials Sciences and Chemistry

Principal Investigator: Martin Hummel, Universität Stuttgart, Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre (IMWF)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: MD-AlMg

The DFG Project SCHM746/154-1 has the objective to investigate strengthening mechanisms in aluminum magnesium alloys using molecular dynamic simulations. Simulating tensile tests in the very short accessible time is leading to high strain rates. These high strain rates together with the limited size of the simulated model is repeatedly leading to retention towards findings by molecular dynamic simulations. To overcome these stigmata, a short insight into two investigations are presented in this project overview, where a good connection between experimentally obtained and simulated results is made.

Computational and Scientific Engineering

Principal Investigator: Dan S. Henningson, KTH Royal Institute of Technology, Stockholm (Sweden)

HPC Platform used: Hazel Hen of HLRS and Beskow of PDC KTH

Local Project ID: PP16163965

Recently there has been a large push in the aircraft industry to reduce its carbon footprint. Laminar flow control and Natural Laminar Flow (NLF) wing design have been proposed as one of the main options for reducing the drag on the airplane and hence its fuel consumption. One of the important aspects of aircraft design concerns dynamic stability and an understanding of the unsteady behavior of NLF airfoils is important for predicting the stability characteristics of the aircraft. Recent experimental studies on NLF airfoils have shown that their dynamic behavior differs from that of turbulent airfoils and that classical linearized models for unsteady airfoils fail to predict the unsteady behavior of NLF airfoils. Most notably, NLF airfoils...

Materials Sciences and Chemistry

Principal Investigator: Jiajia Zhou, Friederike Schmid, Institute of Physics, Johannes Gutenberg University Mainz (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: CCAC

Being able to handle and manipulate large molecules or other nano-objects in a controlled manner is a central ingredient in many bio- and nanotechnological applications. One increasingly popular approach, e.g., in microfluidic setups, is to use  dielectrophoresis. Here, the nano-objects are exposed to an alternating electric field, which polarizes them. Depending on the polarization, they can then be grabbed and moved around or trapped by an additional field. However, the mechanisms governing the polarization of the objects, which are typically immersed in a salt solution, are very complicated. Simulations allow to disentangle the different processes that contribute to the polarizability and to assess the influence of key factors such as AC...

Elementary Particle Physics

Principal Investigator: Francesco Knechtli, Fakultät für Mathematik und Naturwissenschaften, Bergische Universität Wuppertal (Germany)

HPC Platform used: JUWELS and JUQUEEN of JSC

Local Project ID: hwu17

Lattice QCD simulations are often performed only with light sea quarks (up, down, strange). This is a good approximation of the full theory at energies much below the charm quark mass and has provided important results and predictions in Particle Physics. On the other hand, it is not clear if this approximation can also be used to study Charm Physics, which became very interesting in the last few years because of the discovery of unexpected charmonium states in several experiments. In this project, we investigate the effects that the inclusion of a sea charm quark in the simulations of lattice quantum chromodynamics has on several observables of interest, like the charmonium masses and decay constants.

Environment and Energy

Principal Investigator: Cedrick Ansorge, Institute of Geophysics and Meteorology, University of Cologne (Germany)

HPC Platform used: JUWELS and JUQUEEN of JSC

Local Project ID: hku24

A new avenue towards the study of the Planetary Boundary Layer (PBL), namely direct numerical simulation, is pursued in this project. The geophysical problem—characterized by enormous number of degrees of freedom—is condensed to its fluid mechanical core and solved explicitly which does not require assumptions or closures for the turbulent exchange of heat pollutants, heat and momentum: It rather represents the whole cascade of turbulent motion in a miniature problem. For the first time, this allows to quantify and understand surface fluxes without utilization of simplifying assumptions and theories such as Monin—Obukhov Similarity Theory.

Computational and Scientific Engineering

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

HPC Platform used: Hazel Hen of HLRS

Local Project ID: WEAloads

As part of the WindForS project WINSENT two wind turbines and four met masts will be installed in the Swabian Alps in Southern Germany for research proposes. The results of highly resolved numerical simulations of this wind energy test site located in complex terrain are shown. By means of Delayed Detached Eddy Simulations (DDES) the turbulent flow above a forested steep slope is analyzed in order to evaluate the inflow conditions of the planned wind turbine in detail. The complex inflow conditions and production of turbulence due to the shape of the topography and the vegetation are evaluated. The intention of using supercomputers for these applications is to analyze the local atmospheric flow field in as much detail as possible.

Astrophysics

Principal Investigator: Jenny G. Sorce(1), Klaus Dolag(2), (1) Leibniz-Institut für Astrophysik Potsdam/AIP (Germany) and Centre de Recherche Astrophysique de Lyon (France), (2) Universitäts-Sternwarte, Ludwig-Maximilians-Universität München (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74do

The neighbourhood in the immediate vicinity of the Milky Way is known as the “Local Group”. It is a binary system composed of two averaged sized galaxies (the Milky Way and Andromeda) dominating a volume that is roughly ~7 Mpc in diameter. At a distance of around 15Mpc, the Virgo cluster comes into view as the main defining feature of our neighbourhood on these scales. Beyond Virgo, a number of well known and well observed clusters like Centaurus, Fornax, Hydra, Norma, Perseus and Coma dominate the night sky. This is our cosmic neighbourhood. The goal of this project is, for the first time, to perform targeted, state of the art hydro-dynamical simulations covering this special region of the universe and to compare the results with various...

Astrophysics

Principal Investigator: Felix Spanier(1), Anne Stockem-Novo(2), (1) Karlsruhe Institut für Technologie, Eggenstein-Leopoldshafen (Germany), (2) Ruhr-Universität Bochum (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74se

Active galactic nuclei (AGN) are powerful emitters of photons in energy ranges from few millielectron volts (meV) to several teraelectron volts (TeV). These sources show variabilities as fast as a few minutes. It is believed that the emission originates from particles accelerated in shock waves in the jet of AGN. Observational data, however, is too sparse to constrain radiation models. Therefore, light curves (i.e. temporal data) are used to constrain models further. Using the Particle-in-Cell method to investigate shock collisions, this project aims at gaining more detailed insight into a special case of variability.