# 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.

## Extreme-Scale Molecular Dynamics Simulation of Droplet Coalescence

The coalescence of nano-droplets is investigated using the highly optimized molecular dynamics software *ls1 mardyn*. Load balancing of the inhomogeneous vapor-liquid system is achieved through k-d trees, augmented by optimal communication patterns. Several solution strategies that are available to compute molecular trajectories on each process are considered, and the best strategy is automatically selected through an auto-tuning approach. Recent simulations that focused on large-scale homogeneous systems were able to leverage the performance of the entire Hazel Hen supercomputer, simulating for the first time more than twenty trillion molecules at a performance of up to 1.33 Petaflops.

**Principal Investigator:** Philipp Neumann, Scientific Computing group, Universität Hamburg (Germany)

**HPC Platform:** Hazel Hen (HLRS) -** Date published: **October 2018* (GCS-mddc)*

**More: Extreme-Scale Molecular Dynamics Simulation of Droplet Coalescence …**

## The Search for the *H* Dibaryon in Lattice QCD

All visible matter around us is made from nuclei, each consisting of protons and neutrons. One of the triumphs of 20th century particle physics is the realisation that protons and neutrons are made from even smaller building blocks, the so-called quarks, which are now regarded as the fundamental constituents of matter. Particles such as the proton and neutron (collectively referred to as baryons) are considered bound states of three quarks. The theory of Quantum Chromodynamics (QCD) describes with very high accuracy the forces that act between these elementary building blocks. However, it remains a great challenge to provide a quantitative description of particles such as the proton and nuclear matter in terms of the underlying interaction between quarks. In this project scientists study bound states of two baryons (so-called dibaryons) as prototypes of more complex systems such as light nuclei. The formulation of QCD on a space-time grid is employed, which makes the theory amenable to a numerical treatment. More specifically, the focus is on the so-called *H* dibaryon, whose existence has been predicted 40 years ago. These studies show that such a state may actually exist.

**Principal Investigator:** Hartmut Wittig, Institute for Nuclear Physics and PRISMA Cluster of Excellence, Johannes Gutenberg University of Mainz (Germany)

**HPC Platform:** JUQUEEN of JSC - **Date published: **October 2018 *(hmz21)*

**More: The Search for the H Dibaryon in Lattice QCD …**

## Binary Neutron Star Merger Simulations

The collision of two neutron stars is one of the most violent events in the Universe. The extreme conditions, with densities of about one hundred million tons per cubic centimeter and gravity hundred billion times that of Earth gravity, cannot be tested on Earth, which makes these events a perfect laboratory to study matter at extreme limits. Using advanced numerical relativity simulations, scientists study the phenomena close to the merger of the two neutron stars to extract information about the emitted gravitational wave and electromagnetic signals.

**Principal Investigator:** Tim Dietrich, Max Planck Institut for Gravitational Physics Potsdam (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** October 2018* (pr48pu)*

**More: Binary Neutron Star Merger Simulations …**

## Molecular Dynamics Simulations of Deformation Processes in Nanostructured Metallic Glasses

Metallic glasses are very strong and nonetheless elastic, making them appealing for diverse engineering applications. Despite these favourable properties, the failure of metallic glasses sets in directly after the elastic limit, making them brittle. In this project, scientists at the Technische Universität Darmstadt investigate nanostructured metallic glasses as a possible solution to this problem using large-scale molecular dynamics simulations.

**Principal Investigator:** Karsten Albe, Technische Universität Darmstadt (Germany)

**HPC Platform:** JUQUEEN of JSC - **Date published:** October 2018* **(hda22)*

**More: Molecular Dynamics Simulations of Deformation Processes in Nanostructured Metallic Glasses …**

## Global, Convection-Permitting Climate Modelling with the Model for Prediction Across Scales in the WCRP CORDEX Flagship Pilot Study

Using the Model for Prediction Across Scales (MPAS), four years of climate simulations at convection-permitting resolutions where carried out using a variable 30-3km resolution mesh, transitioning the so-called gray zone of convection around 5-10km. The comprehensive data set generated following the protocol of the CORDEX Flagship Pilot Study (FPS) on convection-permitting climate simulations will allow the CORDEX-FPS community to study the added value of global, variable-resolution simulations down to convective scales over traditional approaches employing regional climate models and/or coarse horizontal resolutions.

**Principal Investigator:** Dominikus Heinzeller, Karlsruhe Institute of Technology, Institute of Meteorology and Climate Research, Garmisch-Partenkirchen (Germany)

**HPC Platform:** JUQUEEN of JSC - **Date published:** October 2018* (hka19)*

**More: Global, Convection-Permitting Climate Modelling with the Model for Prediction Across Scales in the WCRP CORDEX Flagship Pilot Study …**

## From Electrons to Planets

Without its magnetic field, life on Earth’s surface is impossible, since the magnetic field screens us from deadly solar radiation. In order to gain a better understanding of the generation of Earth’s magnetic field and heat flow in the Earth--which is crucial for understanding Earth's history--scientists have performed large scale simulations of crystalline and liquid iron alloys at conditions of Earth’s core, up to 6000K and over 300 million atmospheres of pressure, and have computed the electrical and thermal conductivity. The computationally very intensive first-principles molecular dynamics simulations for fluids required more than 60 million core hours of computing time on SuperMUC.

**Principal Investigator:** Ronald E. Cohen, Department of Earth and Environmental Sciences, Ludwig-Maximilians-Universität München (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** September 2018* (pr92ma)*

**More: From Electrons to Planets …**

## Preparing for the Imminent Detection of Gravitational Waves from Binary Neutron Stars

The age of multi-messenger gravitational wave astronomy has arrived. The simultaneous detection of gravitational and electromagnetic waves from merging neutron stars has illustrated the importance of having high resolution numerical relativity simulations, performed on SuperMUC, available to disentangle the complex interplay of nuclear physics, neutrino physics, and strong field gravity. Using these simulations, it is possible to study matter at densities unreachable with terrestrial experiments and determine the origin of the heavy elements in the universe.

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

**HPC Platform:** SuperMUC of LRZ - **Date published:** September 2018* (pr62do)*

**More: Preparing for the Imminent Detection of Gravitational Waves from Binary Neutron Stars …**

## Global High-Resolution Earth Models - Generation and Assessment

Much of what one refers to as geological activity of the Earth arises from convective processes within the Earth’s mantle that transport heat from the deep interior of our planet to the surface. One of the major challenges in the geosciences is to constrain the distribution and magnitude of the resulting vast forces that drive plate tectonics. Mantle flow also provides boundary conditions - thermal and mechanical - to other key elements of the Earth system (e.g., geodesy, geodynamo/geomagnetism). This makes fluid dynamic studies of the mantle essential to our understanding of how the entire planet works. In a long-term effort, scientists at the Ludwig-Maximilians-Universität München strive for improved computational models of the Earth's deep interior. To assess the quality of the models against Earth observations (e.g., geologic information) they run inverse models to track mantle flow back into the past.

**Principal Investigator:** Hans-Peter Bunge, Geophysics Section, Department of Earth and Environmental Sciences, Ludwig-Maximilians-Universität München (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** September 2018* (pr48ca)*

**More: Global High-Resolution Earth Models - Generation and Assessment …**

## Critical Collapse and the Dynamics of Strong Gravity

General relativity describes the gravitational interaction as the curvature of spacetime. This involves complicated partial differential equations, and consequently extreme scenarios can be treated only by numerical simulations. In this project spacetimes close to the critical threshold of black hole formation were evolved on SuperMuc. These computations were performed using bamps, a new massively parallel code for numerical relativity. The spacetimes constructed constitute the most extreme regime imaginable - that in which cosmic censorship itself may be violated and the black hole singularity could be seen by distant observers.

**Principal Investigators: **David Hilditch and Bernd Brügmann, Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universität Jena (Germany)

**HPC Platform:** SuperMUC of LRZ - **Date published:** September 2018 *(pr87nu)*

**More: Critical Collapse and the Dynamics of Strong Gravity …**

## CARo – Computational Aeroacoustics of Rotors

Using state-of-the-art simulation technology for highly resolved computational fluid dynamics (CFD) solutions, the helicopter and aeroacoustics group at the Institute of Aerodynamics and Gasdynamics at the University of Stuttgart has simulated the complex aerodynamics, aeromechanics, and aeroacoustics of rotorcraft for years. By advancing the established flow solver FLOWer, which now integrates higher order accuracy and systematic concentration of spatial resolution in targeted regions, the IAG-based group was able to obtain results for complete helicopters at certification-relevant flight states within the variance of individual flight tests for the aerodynamic noise.

**Principal Investigator:** Manuel Keßler, Institut für Aerodynamik und Gasdynamik, Universität Stuttgart (Germany)

**HPC Platform:** Hazel Hen (HLRS) -** Date published: **July 2018* (CARo)*

**More: CARo – Computational Aeroacoustics of Rotors …**

## Numerical Simulation of Rotary Wing Aerodynamics, Aeroelasticity and Aeroacoustics (HELISIM)

Researchers of the Insitute of Aerdynamics and Gasdynamics at the University of Stuttgart leverage high-performance computing to analyse the behaviour of helicopters during various states of flight. Investigations range from deep analyses of fundamental aerodynamic phenomena like dynamic stall on the retreating blade to surveys over a broad spectrum of flight states over the full flight envelope of new configurations, to reduce flight mechanical risks. Recently, the group was able to simulate the first robust representation of the so-called tail-shake phenomenon—an interference between the aerodynamic wake of the rotor and upper fuselage and the tail boom with its elastic behaviour.

**Principal Investigator:** Manuel Keßler, Institut für Aerodynamik und Gasdynamik, Universität Stuttgart (Germany)

**HPC Platform:** Hazel Hen (HLRS) -** Date published: **July 2018* (HELISIM)*

**More: Numerical Simulation of Rotary Wing Aerodynamics, Aeroelasticity and Aeroacoustics (HELISIM) …**

## Studying *Structure* to Understand *Function* in Phases of the Elements

“If you want to understand function, study structure” (F. Crick). In the case of carbon, the very different properties of graphite, diamond, and carbon nanotubes can then be traced to different atomic arrangements. The elements provide a fruitful field of study in general. There are fewer than 100 stable elements, and trends can be identified more readily than in alloys with infinitely many compositions. He we describe cluster, amorphous, and liquid phases of the group 15 elements bismuth and antimony using molecular dynamics simulations based on density functional theory.

**Principal Investigator:** Robert O. Jones, Forschungszentrum Jülich (Germany)

**HPC Platform:** JUQUEEN (JSC) - **Date published:** July 2018* **(hpg00)*

**More: Studying Structure to Understand Function in Phases of the Elements …**

## Planet Formation Through the Gravitational Collapse of Solids and Gas

Planetesimals are kilometre-sized planetary building blocks in the early solar system. Scientists pioneered a scenario in which turbulent concentrations of the icy and dusty material leads to sufficiently large densities in which self-gravity dominates over gas shear and tidal forces of the star. As a consequence, the material collapses spontaneously under its own weight into planetesimals. Therefore, the motion of many millions of particles in magneto-hydro-dynamically and particle driven turbulence and include the gravity among gas and particles are all simulated in one huge simulation. The goal is to link the observations of dust around young stars in a quantified way to an initial mass distribution of planetesimals.

**Principal Investigator: **Hubert Klahr, Max-Planck-Institut für Astronomie, Heidelberg (Germany)

**HPC Platform:** JUQUEEN of JSC - **Date published:** July 2018 *(hhd19)*

**More: Planet Formation Through the Gravitational Collapse of Solids and Gas …**

## Linear-Scaling Transport Approach for Innovative Electronic Materials

Researchers elucidate the molecular doping of prototypical representatives for the class of molecular semiconductors. As n-type dopants, molecular radicals, closed-shell molecules and metal-organic species are compared. By using the HPC system SuperMUC, they simulate doping-induced states and compare the simulations with ultraviolet photoemission and inverse photoemission spectra. One challenge in the simulations is the necessary accuracy of the computation of the involved energies in the doping process, which requires ab initio approaches. In addition, the disordered material blends include many complex molecules whose charging states and charging energies need to be simulated by taking into account the blend’s dielectric properties and microscopic molecular arrangement.

**Principal Investigator:** Frank Ortmann, Technische Universität Dresden (Germany)

**HPC Platform:** SuperMUC (LRZ) - **Date published:** June 2018* **(pr84po)*

**More: Linear-Scaling Transport Approach for Innovative Electronic Materials …**

## Towards Exascale Simulations of Plasma Fusion Devices

The generation of clean, sustainable energy from plasma fusion reactors is currently limited by the presence of microinstabilities that arise during the fusion process, despite international efforts such as the ITER experiment, currently under construction in southern France. Numerical simulations are crucial to understand, predict, and control plasma turbulence with the help of large-scale computations. Due to the high dimensionality of the underlying equations, the fully resolved simulation of the numerical ITER is out of scope with classical discretization schemes, even for the next generation of exascale computers. With five research groups from mathematics, physics, and computer science, the SPPEXA project EXAHD has proposed to use a hierarchical discretization scheme, so-called Sparse Grids, to overcome the current computational limits (number of discretization points per dimension and memory requirements). This way, it will be possible to enable high-resolution simulations, to ensure scalability of the simulations to future exascale computers and beyond, and even to be able to cope with faults and failures which will be more frequent for the next generation of supercomputers.

**Principal Investigator:** Dirk Pflüger, Institute for Parallel and Distributed Systems, University of Stuttgart (Germany)

**HPC Platform:** Hazel Hen (HLRS) -** Date published: **June 2018* (exaHD)*

**More: Towards Exascale Simulations of Plasma Fusion Devices …**

## First Principles Multiscale Kinetic Modelling of Catalytic Reactions

Researchers at the Technical University of Munich study surface catalytic processes at a variety of scales, combining several different theoretical methods. They take into account the molecular scale of chemical reactions by first principles calculations of thermodynamic adsorption energies and kinetic reaction barriers. These calculations serve as input for mesoscopic models, which include the statistical interplay between the various chemical reactions and allow to predict macroscopic reaction rates and product selectivities. The work provides new insight into the mechanisms of catalytic reactions and gives important leads how to design improved catalyst materials.

**Principal Investigator:** Karsten Reuter, Lehrstuhl für Theoretische Chemie, Technische Universität München (Germany)

**HPC Platform:** SuperMUC (LRZ) - **Date published:** June 2018* **(pr94sa)*

**More: First Principles Multiscale Kinetic Modelling of Catalytic Reactions …**

## Direct Numerical Simulation of Turbulent Heat Transfer with a Supercritical Fluid

In the quest for efficiency enhancement in energy conversion, supercritical carbon dioxide (sCO2) is an attractive alternative working fluid. However, the heat transfer to sCO2 is much different in the supercritical region than the subcritical region due to the strong variation of thermophysical properties which bring the effects of flow acceleration and buoyancy. The peculiarity in heat transfer and flow characteristics cannot be predicted accurately by using conventional correlations or Reynolds-Averaged Naiver-Stokes (RANS) simulations based on the turbulence models. Therefore, direct numerical simulation (DNS) is used in this ongoing project. In DNS, the Naiver-Stokes equations are numerically solved without any turbulence models. For this accurate and reliable approach, one needs to resolve very fine spatial and temporal scales, which ultimately results in the requirement of high-performance computing.

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

**HPC Platform:** Hazel Hen (HLRS) -** Date published: **May 2018* (DNSTHTS)*

**More: Direct Numerical Simulation of Turbulent Heat Transfer with a Supercritical Fluid …**

## Petascale Computations for Atomic and Molecular Collisions: PAMOP and PAMOP2

An international group of scientists leverages high-performance computing to support current and future measurements of atomic photoionization cross-sections at various synchrotron radiation facilities, ion-atom collision experiments, together with plasma, fusion and astrophysical applications. In their work they solve the Schrödinger or Dirac equation using the *R-*matrix or *R-*matrix with pseudo-states approach from first principles. Cross-sections and rates for radiative charge transfer, radiative association, and photodissociation collision processes between atoms and ions of interest for several astrophysical applications are presented.

**Principal Investigator: **Alfred Müller, Institut für Atom- und Molekülphysik, Universität Giessen (Germany)

**HPC Platform:** Hazel Hen of HLRS - **Date published:** May 2018 *(PAMOP/PAMOP2)*

**More: Petascale Computations for Atomic and Molecular Collisions: PAMOP and PAMOP2 …**

## Simulating the Universe: Predictive Galaxy Formation towards the Smallest Scales

Modern simulations of galaxy formation, which simultaneously follow the co-evolution of dark matter, cosmic gas, stars, and supermassive black holes, enable us to directly calculate the observable signatures that arise from the complex process of cosmic structure formation. TNG50 is an unprecedented ‘next generation’ cosmological, magneto-hydrodynamical simulation -- the third and final volume of the IllustrisTNG project. It captures spatial scales as small as ~100 parsecs, resolving the interior structure of galaxies, and incorporates a comprehensive model for galaxy formation physics.

**Principal Investigator: **Dylan Nelson, MPA Garching, and Annalisa Pillepich, MPIA Heidelberg (Germany)

**HPC Platform:** Hazel Hen of HLRS - **Date published:** May 2018 *(GCS-dwar)*

**More: Simulating the Universe: Predictive Galaxy Formation towards the Smallest Scales …**

## Multiscale Simulations of Fluid-Structure-Acoustic Interaction

This project was part of the ExaFSA project that investigates the possibility to exploit high-performance computing systems for integrated simulations of all parts contributing to noise generation in flows around obstacles. Such computations are challenging, as they involve the interaction of various physical effects on different scales. In this context, the compute time on SuperMUC granted for this project was used to particularly investigate the coupling of the flow within a large acoustic domain with individual discretization methods.

**Principal Investigator:** Sabine Roller, University of Siegen, Institute of Simulation Techniques and Scientific Computing (Germany)

**HPC Platform:** SuperMUC (LRZ) -** Date published: **April 2018* (pr84xu)*

**More: Multiscale Simulations of Fluid-Structure-Acoustic Interaction …**

## The Emergence of Structures in the Next Generation of Hydrodynamical Cosmological Simulations

Hydrodynamical simulations of galaxy formation have now reached sufficient physical fidelity to allow detailed predictions for their formation and evolution over cosmic time. The aim of this project is to carry out a new generation of structure formation simulations, IllustrisTNG, that reach sufficient volume to make accurate predictions for clustering on cosmologically relevant scales, while at the same time being able to compute detailed galaxy morphologies, the enrichment of diffuse gas with metals, and the amplification of magnetic fields during structure growth.

**Principal Investigator: **Volker Springel, Heidelberg Institute for Theoretical Studies, Heidelberg University, and Max-Planck Institute for Astrophysics (Germany)

**HPC Platform:** Hazel Hen of HLRS - **Date published:** April 2018 *(GCS-ILLU)*

**More: The Emergence of Structures in the Next Generation of Hydrodynamical Cosmological Simulations …**

## Thermodynamics with Overlap Fermions

The Universe soon after the Big Bang was hot and full of massless particles, so called fermions and bosons. As it expanded and cooled down particles become massive. They acquired mass from several kinds of mechanisms, which are investigated in detail in heavy-ion collision experiments, and also in theory. Ab-initio theoretical calculations require simulating massless particles on a supercomputer. This is a difficult problem, fortunately with an existing solution, the so-called overlap discretization of fermions. Here we make simulations with overlap fermions using supercomputing power.

**Principal Investigator:** Balint Toth, Bergische Universität Wuppertal (Germany)

**HPC Platform:** JUQUEEN (JSC) - **Date published: **April 2018 *(hwu26)*

**More: Thermodynamics with Overlap Fermions …**

## Exploring the QCD Phase Diagram Using the Complex Langevin Equation

The simulation of nuclear matter at nonzero baryon density presents a notoriously hard problem in lattice QCD. The usual simulation strategies depend on the exploration of the configuration space by interpreting the weight of each configuration in an average as a probability, which is however not valid here as the weight is non positive. This is called the ‘sign problem’ of nonzero density QCD. In this project, the researchers use a method based on the Complex Langevin equation evading the sign problem to map out the phase diagram of nuclear matter.

**Principal Investigator:** Dénes Sexty, Bergische Universität Wuppertal (Germany)

**HPC Platform:** JUQUEEN (JSC) - **Date published: **March 2018 *(hwu22)*

**More: Exploring the QCD Phase Diagram Using the Complex Langevin Equation …**

## Hadronic Corrections to the Muon Anomalous Magnetic Moment

Supercomputing resources are used to investigate a long standing discrepancy between theoretical calculation and experiment in the case of an elementary particle called muon. This muon magnetic moment puzzle is considered by many as a smoking gun for new physics, ie. something that cannot t into the current framework of particle physics.

**Principal Investigator:** Kálmán Szabó, Forschungszentrum Jülich GmbH (Germany)

**HPC Platform:** JUQUEEN (JSC) - **Date published: **March 2018 *(hfz00)*

**More: Hadronic Corrections to the Muon Anomalous Magnetic Moment …**

## Numerical Investigation of Convective Patterns in the Solar Near-Surface Shear Layer

The characteristic patterns seen on the solar surface, on gas giants, in Earth's atmosphere and oceans, and many other geo- and astrophysical settings originate from turbulent convection dynamics flows driven by a density difference caused by, for instance, a temperature gradient. Convection in itself is inherently complex, but often it is the interaction with other forces, such as the Coriolis and Lorentz force due to rotation and magnetic fields, that determines the actual shape and behaviour of the flow structures. Understanding these convective patterns is often essentially tantamount to understanding the underlying physics at play. In this project, surveys through the huge parameter space are conducted, to not only categorise flow morphologies, but also to derive theoretical relations, in particular, for the heat and momentum transport.

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

**HPC Platform:** SuperMUC (LRZ) - **Date published:** March 2018* **(pr94na)*

**More: Numerical Investigation of Convective Patterns in the Solar Near-Surface Shear Layer …**

## Model Development for Fluid Flow Applications

The dynamic behaviour of fluid motion is driven by processes on a wide range of spatial and temporal scales. In a project run by Heidelberg University scientists, parts of model systems that describe fluid dynamics and temperature evolution were investigated. The models are formulated in terms of velocity, temperature, pressure, and density. The researchers employ a hierarchy of different physical models with an increasing degree of complexity. Additionally, uncertain input parameters are taken into account.

**Principal Investigator:** Philipp Gerstner, Engineering Mathematics and Computing Lab (EMCL), Ruprecht-Karls-Universität Heidelberg (Germany)

**HPC Platform:** JUQUEEN (JSC) -** Date published: **March 2018* (hka14)*

**More: Model Development for Fluid Flow Applications …**

## Study of Strong Decays and Resonances at the Physical Pion Mass in Lattice QCD

In the quark model mesons are made up of a quark and an antiquark and baryons of three quarks. The theory of the strong interactions, QCD, however, suggests that more complicated structures are possible. New experimental results strongly point at the possibility of tetraquarks, close to strong decay thresholds into two mesons. To understand these structures, simulations are necessary that include these scattering states. For the first time such as study was performed in Lattice QCD, with nearly physical quark masses. First the well-known ρ-resonance was investigated and then the Tetraquark candidate states D*_{s0}(2317) and D_{s1}(2460).

**Principal Investigator:** Gunnar Bali, Institut für Theoretische Physik, Universität Regensburg (Germany)

**HPC Platform:** SuperMUC (LRZ) - **Date published: **March 2018 *(pr94ni)*

**More: Study of Strong Decays and Resonances at the Physical Pion Mass in Lattice QCD …**

## Investigation of Green Propellants in Rocket Combustion Chambers

Researchers at the Chair of Turbomachinery and Flight Propulsion (LTF) at the Technical University Munich numerically investigate flow and combustion in rocket engines using “green” propellants. The current focus involves researching methane/oxygen as a propellant combination, promising to be a good replacement for the commonly used hydrazine, offering good performance, storability, and handling qualities, while also being significantly less toxic. The goal of the project is an improved understanding of the relevant physical processes and a reliable prediction of thermal loads on the combustor.

**Principal Investigator:** Prof. Dr.- Ing. Oskar J. Haidn, TUM Department of Mechanical Engineering, Technical University of Munich (Germany)

**HPC Platform:** SuperMUC (LRZ) -** Date published: **March 2018* (pr83bi)*

**More: Investigation of Green Propellants in Rocket Combustion Chambers …**

## Theoretical Heterogeneous Catalysis from Advanced Ab Initio Molecular Dynamics Simulations

The work horse of chemical industry is heterogeneous catalysis meaning that complex solid materials (catalysts) are used to facilitate chemical reactions, thus reducing production costs. To improve such catalysts in a systematic manner, knowledge of the ongoing reactions is most desirable. One of the key reactions industry performs at large scales is methanol (“wood alcohol”, H_{3}COH) synthesis from syngas being a mixture of gaseous CO_{2}, CO, and H_{2}. Scientists investigated the methanol production which is catalyzed using copper nanoparticles on a zinc oxide support. Based on sophisticated molecular dynamics sampling techniques in conjunction with the large-scale parallel platform SuperMUC at LRZ, they discovered a hitherto unknown complex reaction network with many parallel paths as well as dead ends that ultimately leads to the reaction of syngas to methanol.

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

**HPC Platform:** SuperMUC (LRZ) - **Date published:** March 2018* **(pr63ce)*

**More: Theoretical Heterogeneous Catalysis from Advanced Ab Initio Molecular Dynamics Simulations …**