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Latest Projects (Overview)

Find out about the latest simulation projects run on the GCS supercomputers. For the complete overview of projects, sorted by research fields, please choose from the list in the left column.

Our Cosmic Home in a Box: SLOW Dancing Galaxies

Magneticum Pathfinder: A Web Interface to Access Simulation Data

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 detailed observational data that are, as such, only available for local structures (e.g. galaxies and galaxy clusters).

Principal Investigators: Jenny G. Sorce, Jenny Sorce, Leibniz-Institut für Astrophysik Potsdam/AIP (Germany) and Centre de Recherche Astrophysique de Lyon (France) & Klaus Dolag, Universitäts-Sternwarte, Ludwig-Maximilians-Universität München (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: May 2019 (pr74do)
More: Magneticum Pathfinder: A Web Interface to Access Simulation Data …

Numerical Modeling of the Collision of Plasma Blobs in Active Galactic Nuclei

Numerical Modeling of the Collision of Plasma Blobs in Active Galactic Nuclei

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.
  
Principal Investigators: Felix Spanier, Karlsruhe Institut für Technologie, Eggenstein-Leopoldshafen (Germany), and Anne Stockem-Novo, Ruhr-Universität Bochum (Germany)
HPC Platform: SuperMUC of LRZ - Date published: May 2019 (pr74se)
More: Numerical Modeling of the Collision of Plasma Blobs in Active Galactic Nuclei …

Magneticum Pathfinder: A Web Interface to Access Simulation Data

Magneticum Pathfinder: A Web Interface to Access Simulation Data

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.

Principal Investigator: Klaus Dolag, Universitäts-Sternwarte, Ludwig-Maximilians-Universität München (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: May 2019 (pr83li, pr86re)
More: Magneticum Pathfinder: A Web Interface to Access Simulation Data …

Replica Exchange Molecular Dynamics Simulation of the Switching Process in small GTPases

Replica Exchange Molecular Dynamics Simulation of the Switching Process in small GTPases

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.
  
Principal Investigator: Martin Zacharias, Lehrstuhl für Molekulardynamik, Physik-Department T38, Technische Universität München (Germany)
HPC Platform: SuperMUC of LRZ - Date published: May 2019 (pr74bi)
More: Replica Exchange Molecular Dynamics Simulation of the Switching Process in small GTPases …

ACCIDENT SCENARIO IN A NUCLEAR POWER PLANT

Accident Scenario in a Nuclear Power Plant

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.

Principal Investigator: Eckart Laurien, Institute of Nuclear Technology and Energy Systems (IKE), University of Stuttgart (Germany)
HPC Platform: Hazel Hen of HLRS - Date published: May 2019 (TurboCon3)
More: Accident Scenario in a Nuclear Power Plant …

Superstructures Enhance Heat Transport

Superstructures Enhance Heat Transport

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.

Principal Investigator: Olga Shishkina, Max Planck Institute for Dynamics and Self-Organization, Göttingen (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: April 2019 (pr84pu, pr92jo)
More: Superstructures Enhance Heat Transport …

The Interaction of Alzheimer's Amyloid-β Peptide With Neuronal Lipid Bilayers

The Interaction of Alzheimer's Amyloid-β Peptide With Neuronal Lipid Bilayers

Amyloid-β (Aβ) peptide oligomers are the major contributing cause of neuronal death in Alzheimer’s disease. To understand how membrane lipids affect Aβ oligomerization, a system that includes six Aβ peptides and a membrane comprised of 1058 lipids was comprised to study these effects using molecular dynamics (MD) simulations. Hamiltonian replica-exchange molecular dynamics HREMD was employed to enhance the configurational sampling afforded by the MD protocol. The aim of this ongoing work is to see how the membrane lipids affect the conformation and morphology of the Aβ oligomers.
  
Principal Investigator: Birgit Strodel, Forschungszentrum Jülich (Germany)
HPC Platform: SuperMUC of LRZ - Date published: April 2019 (pr74da)
More: The Interaction of Alzheimer's Amyloid-β Peptide With Neuronal Lipid Bilayers …

Study of electromagnetic corrections to QCD

Study of Electromagnetic Corrections to QCD

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.

Principal Investigator: Hinnerk Stüben, Regionales Rechenzentrum, Universität Hamburg (Germany)
HPC Platform: JUQUEEN of JSC - Date published: April 2019 (hhh43)
More: Study of Electromagnetic Corrections to QCD …

Precision Determination of the Strong Coupling

Precision Determination of the Strong Coupling

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.

Principal Investigator: Rainer Sommer, Neumann Institute for Computing, DESY, Zeuthen (Germany)
HPC Platforms: SuperMUC of LRZ and JUQUEEN of JSC - Date published: April 2019 (pr84mi, hde09)
More: Precision Determination of the Strong Coupling …

Towards Solving the Proton Spin Puzzle by Lattice QCD

Towards Solving the Proton Spin Puzzle by Lattice QCD

In the project Lattice QCD simulations were carried out to compute the individual contributions of quarks and gluons to the proton spin which the value ½ in nature. The result confirms the experimental data which has been collected during the past 30 years and which indicates that only a small fraction of the proton spin is carried by the intrinsic spin of the quarks.

Principal Investigator: Karl Jansen, Deutsches Elektronen-Synchrotron/DESY, Zeuthen (Germany)
HPC Platform: JUQUEEN of JSC - Date published: April 2019 (hch02)
More: Towards Solving the Proton Spin Puzzle by Lattice QCD …

Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers

Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers

Plasma wakefield accelerators (PWAs) can sustain electric fields on the order of 100 GV/m for the acceleration of electrons up to GeV energies in a cm-scale dis-tance. Harnessing such highly-intense accelerating gradients requires precise con-trol over the process of injection of the electron beams. By means of large-scale simulations, this project explored multiple novel solutions for the generation of high-quality electron beams from a PWA, as required for free-electron lasers (FELs). Using PWAs, it is envisaged that miniaturized and cost effective FELs may be constructed, dramatically increasing the proliferation of this technology with revolutionary consequences for applications in biology, medicine, material science and physics.

Principal Investigators: Alberto Martinez de la Ossa and Jens Osterhoff, Deutsches Elektronen-Synchrotron, Hamburg (Germany)
HPC Platform: JUQUEEN of JSC - Date published: April 2019 (hhh23)
More: Electron-Injection Techniques in Plasma-Wakefield Accelerators for Driving Free-Electron Lasers …

The Hottest Nuclear Matter in Effective Field Theories and Lattice QCD Simulations

The Hottest Nuclear Matter in Effective Field Theories and Lattice QCD Simulations

Nuclear matter changes at high temperatures from a gas of hadrons into a quark-gluon plasma. For sufficiently high temperatures this quark-gluon plasma can be described in terms of effective field theory calculations assuming weak coupling. We calculate the QCD Equation of State and the free energies of heavy quark systems using Lattice QCD, a Markov Chain Monte Carlo approach for solving the QCD path integral numerically in an imaginary time formalism. By comparing the continuum extrapolated results to weak-coupling calculations in different EFT frameworks, we establish their applicability.

Principal Investigator: Nora Brambilla, Physik Department T30f, Technische Universität München (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: April 2019 (pr48le, pr83pu)
More: The Hottest Nuclear Matter in Effective Field Theories and Lattice QCD Simulations …

Structure and Dynamics of Nascent Peptides in the Ribosome Exit Tunnel

Structure and Dynamics of Nascent Peptides in the Ribosome Exit Tunnel

The ribosome is a complex molecular machine which plays an essential role in protein biosynthesis across all domains of life. Knowing its structural and mechanistic details may help to develop new medical treatments by controlling protein production or to understand the context of neurodegenerative diseases. Using molecular dynamics simulations this project studies how certain nascent peptides, similar to particular antibiotics, affect the transport of produced polypeptide chains through the exit tunnel rendering this process moreover an attractive target from a pharmacological perspective.
  
Principal Investigator: Helmut Grubmüller, Max Planck Institute for Biophysical Chemistry, Göttingen (Germany)
HPC Platform: SuperMUC of LRZ - Date published: April 2019 (pr62de)
More: Structure and Dynamics of Nascent Peptides in the Ribosome Exit Tunnel …

Chemical Reactivity of Amorphous Oxide SurfacesSilver

Chemical Functionalization of Oxide Surfaces

The electronic and optical properties of oxide surfaces and nanoparticles can be tuned by attaching specifically tailored organic molecules. This is employed in molecular electronics or when building dye-sensitized solar cells. Such a chemical functionalization is usually done in solution. In this work, advanced molecular dynamics sampling techniques based on a quantum-chemical description of the atomic interactions are used to obtain a fundamental understanding of the chemical reaction mechanisms at such solid-liquid interfaces. The simulations allow to identify the key reaction intermediates and they provide new insights into the important role of the hydrogen-bond network and the mobility of protons at the interface.

Principal Investigator: Bernd Meyer, Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany)
HPC Platform: SuperMUC of LRZ - Date published: April 2019 (pr74be)
More: Chemical Functionalization of Oxide Surfaces …

Light on the Virgo Cluster of Galaxies: Our Closest Cluster-Neighbour

Light on the Virgo Cluster of Galaxies: Our Closest Cluster-Neighbour

Galaxy clusters are large reservoirs of galaxies. As such they are perfect objects of studies to unravel the mysteries of galaxy formation and evolution in dense environments. At a distance of about 50 million light-years away from Earth, the Virgo cluster, a gathering of more than a thousand galaxies is our closest cluster-neighbor. Its proximity with us permits deep observations. Cosmological numerical simulations of the cluster constitute the numerical counterparts to be compared with observations to test our theoretical models. In such simulations, dark matter (nature of most of the matter in the Universe) and baryons (visible matter) follow physical laws to reproduce our closest cluster-neighbor and its galaxies in a simulated box across cosmic time.

Principal Investigator: Jenny Sorce, Leibniz-Institut für Astrophysik Potsdam (Germany) and Centre de Recherche Astrophysique de Lyon (France)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr74je)
More: Light on the Virgo Cluster of Galaxies: Our Closest Cluster-Neighbour …

3D Supernova Simulations with 3D Progenitors and Muon Physics

3D Supernova Simulations with 3D Progenitors and Muon Physic

Traditionally, numerical simulations of core-collapse supernovae have been performed with spherically symmetric initial models for the progenitor stars, because stellar evolution is computed with this restriction. Recently, however, it has been demonstrated that pre-collapse asymmetries in the convectively burning oxygen shell can have an impact on the explosion by enhancing turbulence behind the supernova shock. In this project researchers simulated the final seven minutes of oxygen burning and the subsequent collapse of a 19 solar-mass star in order to investigate the consequences of pre-collapse asymmetries for the supernova explosion.

Principal Investigator: Hans-Thomas Janka, Max-Planck-Institut für Astrophysik, Garching (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr53yi)
More: 3D Supernova Simulations with 3D Progenitors and Muon Physic …

Simulation of Cavitation Phenomena in Francis Turbines

Simulation of Cavitation Phenomena in Francis Turbines

In the last decades, hydro power plants have experienced a continual extension of the operating range in order to integrate other renewable energy sources into the electrical grid. When operated at off-design conditions, the turbine experiences cavitation which may reduce the power output and can cause severe damage in the machine. Cavitation simulations are necessary to investigate phenomena like the full load instability. The goal of this project is to understand the physical mechanisms that result in an instability at off-design conditions to identify measures that can avoid the occurrence of instability.

Principal Investigator: Jonas Wack, Institute of Fluid Mechanics and Hydraulic Machinery, University of Stuttgart (Germany)
HPC Platform: Hazel Hen of HLRS - Date published: March 2019 (HYPERBOL)
More: Simulation of Cavitation Phenomena in Francis Turbines …

Toward the Anomalous Magnetic Moment of the Muon from 2+1‑Flavour Lattice QCD

Toward the Anomalous Magnetic Moment of the Muon from 2+1‑Flavour Lattice QCD

Lattice Quantum Chromodynamics (Lattice QCD) is a first-principles, non-perturbative formulation of the theory of the strong interaction that allows for numerical simulations with systematic control of theoretical uncertainties, and which has a long and successful history of providing the information required for a quantitative understanding of strong interaction physics at low energies. Nevertheless, a number of quantities could not be studied so far with the desired level of control of statistical and systematic uncertainties; this includes the hadronic contribution to the anomalous magnetic moment of the muon, a precise determination of which is currently the most promising avenue in the search for physics beyond the Standard Model (SM) of particle physics. Here, reserachers investigate this quantity, among others, using lattice QCD simulations on fine and large lattices in order to control systematic uncertainties and enable a precise theoretical prediction.

Principal Investigator: Georg von Hippel, Institut für Kernphysik, Johannes Gutenberg-Universität Mainz (Germany)
HPC Platform: JUQUEEN of JSC - Date published: March 2019 (hmz23)
More: Toward the Anomalous Magnetic Moment of the Muon from 2+1‑Flavour Lattice QCD …

The Sonic Scale Revealed by the World’s Largest Turbulence Simulation

The Sonic Scale Revealed by the World’s Largest Turbulence Simulation

Understanding turbulent gases and fluids is critical for a wide range of terrestrial and astrophysical applications. Here we present the world's largest turbulence simulation to date. This GCS Large-Scale Project on SuperMUC consumed 45 million core hours and produced 2 PB of data. It is the first and only simulation to bridge the scales from supersonic (Mach > 1) to subsonic (Mach < 1) flow and resolves the sonic scale (where the Mach number = 1). The sonic scale is a key ingredient for star formation models and may determine the size of filamentary structures in the interstellar medium.

Principal Investigators: Christoph Federrath, Australian National University and Ralf S. Klessen, Universität Heidelberg (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr32lo)
More: The Sonic Scale Revealed by the World’s Largest Turbulence Simulation …

Climate Change Studies for Germany

Climate Change Studies for Germany

The University of Hohenheim contributed with five regional climate simulations to the multi-model ensemble of EURO-CORDEX. The ensemble data is required to analyze the climate change signals in Europe and to provide high-resolution products for climate impact research and politics for 1971 to 2100.

Principal Investigator: Kirsten Warrach-Sagi, University of Hohenheim (Germany)
HPC Platform: Hazel Hen (HLRS) - Date published: March 2019 (WRFCLIM)
More: Climate Change Studies for Germany …

The SPHINX Simulations of the First Billion Years and Reionization

The SPHINX Simulations of the First Billion Years and Reionization

The formation of the first galaxies marked the end of the cosmological dark ages. Radiation from the first stars ionized and heated inter-galactic gas. As these ionized gas bubbles grew and percolated, the whole Universe was transformed from a dark, cold, neutral state into a hot ionized one, about a billion years after the Big Bang. The SPHINX cosmological radiation-hydrodynamics simulations of the first billion years are designed to understand the formation of the first galaxies and how they contributed to reionization via the interplay of star formation, stellar radiation, and powerful supernova explosions that disrupt galaxies and allow their radiation to escape into inter-galactic space.

Principal Investigator: Joakim Rosdahl, Centre de Recherche Astrophysique de Lyon (France)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr53na)
More: The SPHINX Simulations of the First Billion Years and Reionization …

Scalable Computational Molecular Evolution Software & Data Analyses

Scalable Computational Molecular Evolution Software & Data Analyses

The field of phylogenetics reconstructs the evolutionary relationships among species based on DNA data. Substantial DNA sequencing technology advancements now generate a data avalanche. This allows using entire genomes of a large number of species for reconstructing phylogenetic trees. Statistical reconstruction approaches are widely used, but also highly compute-intensive. Researchers substantially improved the scalability and efficiency of two such statistical open-source tools on SuperMUC. In addition, they analysed several empirical large-scale datasets in collaboration with biologists.

Principal Investigator: Alexandros Stamatakis, Heidelberg Institute for Theoretical Studies (Germany)
HPC Platform: SuperMUC of LRZ - Date published: March 2019 (pr58te)
More: Scalable Computational Molecular Evolution Software & Data Analyses …

Testing Neutrino Transport Treatments in 3D Supernova Simulations

Testing Neutrino Transport Treatments in 3D Supernova Simulations

The "ray-by-ray" approximation is a widely used simplification of the time-dependent, six-dimensional transport of all neutrino species in core-collapse supernovae. It reduces the dimensionality of the computationally challenging problem by assuming that non-radial flux components are negligible. This leads to the solution of three-dimensional (radius-, energy-, and angle-dependent) transport equations for all angular directions of the spatial polar grid. Such a task can be extremely efficiently parallelized also on huge numbers of computing cores. In this project 3D simulations were performed to test this approximation and could demonstrate its validity.

Principal Investigator: Hans-Thomas Janka, Max-Planck-Institut für Astrophysik, Garching (Germany)
HPC Platform: SuperMUC (LRZ) - Date published: March 2019 (pr62za)
More: Testing Neutrino Transport Treatments in 3D Supernova Simulations …

Structure and Dynamics of Respiratory Complex I

Structure and Dynamics of Respiratory Complex I

Respiratory complex I is the largest and most intricate enzyme of the respiratory chain and responsible for converting energy from the reduction of quinone into an electrochemical proton gradient. The aim of the project is to identify key steps in the catalytic process during enzyme turnover, and to understand the mechanism of the long-range electrostatic coupling between sites located up to 200 Å apart. Large-scale Molecular Dynamics simulations of the entire enzyme enabled the exploration of different aspects of its function. These results provide both information on the redox coupling in complex I and how natural enzymes couple distal sites by propagation of electrostatic interactions.
  
Principal Investigator: Ville R. I. Kaila, Technische Universität München (Germany)
HPC Platform: SuperMUC of LRZ - Date published: March 2019 (pr48de)
More: Structure and Dynamics of Respiratory Complex I …