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.

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.

Life Sciences

Principal Investigator: Martin Zacharias, Lehrstuhl für Molekulardynamik, Physik-Department T38, Technische Universität München (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74bi

Small GTPase protein molecules mediate cellular signaling events by transient binding to other proteins that in turn activate or deactivate processes in the cell. The signaling of GTPase proteins is mediated by switching between different active or inactive conformational states. Understanding the molecular details of these switching events is of great importance to understand cellular regulation and to design drug molecules to control cell functions. Using Molecular Dynamics advanced sampling techniques, the mechanism of conformational switching in the Rab8a-GTPase were investigated.

Astrophysics

Principal Investigator: Klaus Dolag, Universitäts-Sternwarte, Ludwig-Maximilians-Universität München (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr83li, pr86re

The outcome of a large set of cosmological, hydro-dynamical simulations from the project Magneticum now became made available to the general community through operating a cosmological simulation web portal. Users are able to access data products extracted from the simulations via a user-friendly web interface, browsing through visualizations of cosmological structures while guided by meta data queries helping to select galaxy clusters and galaxy groups of interest. Several services are available for the users: (I) ClusterInspect; (II) SimCut (raw data access); (III) Smac (2D maps); (IV) Phox (virtual X-ray observations, taking the specifications of various, existing and future X-ray telescopes into account.

Computational and Scientific Engineering

Principal Investigator: Eckart Laurien, Institute of Nuclear Technology and Energy Systems (IKE), University of Stuttgart (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: TurboCon3

The accident management in a generic nuclear power plant containment with a convection flow of high-temparature gases is simulated. An activated spray mixes the turbulent flow and inhibits the formation of a possibly explosive upper region filled with hydrogen. Condensation of the steam is promoted and the maximum pressure, which may also endanger the containment integrity, is limited.

Computational and Scientific Engineering

Principal Investigator: Olga Shishkina, Max Planck Institute for Dynamics and Self-Organization, Göttingen (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr84pu, pr92jo

Turbulent thermal convection is ubiquitous in nature and technical applications. Inclined convection, where a fluid is confined between two differently heated parallel surfaces, which are inclined with respect to gravity, is one of the main model systems to study the physics of turbulent thermal convection. In this project, we focus on the investigation of the interaction between shear and buoyancy and want to know, how they influence the development of the flow superstructures and contribute to the mean heat transport enhancement in the system.

Elementary Particle Physics

Principal Investigator: Hinnerk Stüben, Regionales Rechenzentrum, Universität Hamburg (Germany)

HPC Platform used: JUQUEEN of JSC

Local Project ID: hhh43

The fundamental constituents of the strong nuclear force are quarks and gluons, which themselves bind together to form the familiar building blocks of nuclear physics, protons and neutrons. The two most common forms of quarks are the up quark and the down quark. The quarks carry electric charges +2/3 (up) and −1/3 (down). A proton is composed of two up quarks and one down quark (it has charge +1), whereas the neutron has two down and one up quark (it is charge-neutral). The understanding of the strong nuclear force has now matured to the level where quantitative statements can be made about the role of electric charges on the quark-gluon structure of matter.

Elementary Particle Physics

Principal Investigator: Rainer Sommer, DESY, Zeuthen (Germany)

HPC Platform used: SuperMUC (LRZ), JUQUEEN (JSC)

Local Project ID: pr84mi, hde09

Quarks and gluons form protons and neutrons and thus most of the matter. The strength with which they interact is called the strong coupling. It is one of the fundamental parameters of Nature, but not that well known. Researchers used simulations on a space-time lattices to determine the coupling with good overall precision. The experimental inputs are the masses of pi-mesons and K-mesons as well as their decay rates into leptons (such as electrons), neutrinos and photons. Many simulations and their subsequent analysis were necessary in order to extrapolate to the required space-time continuum in all steps.