Materials Science and Chemistry Gauss Centre for Supercomputing e.V.

MATERIALS SCIENCE AND CHEMISTRY

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...

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.

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.

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...

Materials Sciences and Chemistry

Principal Investigator: Bernd Meyer, Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr74be

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.

Materials Sciences and Chemistry

Principal Investigator: Arkady V. Krasheninnikov, Helmholtz-Zentrum Dresden-Rossendorf (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: PP16153638

First-principles atomistic computer simulations which make it possible to simulate various materials without any input parameters from the experiment (except for the chemical elements the material consists of) are powerful tools in the modern materials science. Although they require supercomputers, they not only reproduce the structure and properties of the known materials, but also make it possible to predict new ones and describe the behavior of the system under various conditions, e.g., electron irradiation.  In this project, irradiation effects in two-dimensional (2D) inorganic materials were studied with the main focus on transition metal dichalcogenides. The intercalation of Li atoms into bilayer graphene was also addressed.

Materials Sciences and Chemistry

Principal Investigator: Fabien Alet (1) and David J. Luitz (2), (1) Centre national de la recherche scientifique (CNRS), Toulouse University, France, (2) Max Planck Institute for the Physics of Complex Systems (MPIPKS), Dresden, Germany

HPC Platform used: Hazel Hen of HLRS

Local Project ID: PP16153659

How fast can information travel in a quantum system? While special relativity yields the speed of light as a strict upper limit, many quantum systems at low energies are in fact described by nonrelativistic quantum theory, which does not contain any fundamental speed limit. Interestingly enough, there is an emergent speed limit in quantum systems with short ranged interactions which is far slower than the speed of light. Fundamental interactions between particles are, however, often of long range, such as dipolar interactions or Coulomb interactions. A very-large scale computational study performed on Hazel Hen revealed that there is no instantaneous information propagation even in the presence of extremely long ranged interactions and that...

Materials Sciences and Chemistry

Principal Investigator: Travis Jones, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Department of Inorganic Chemistry, Berlin (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: SEES2

One of the most influential chemicals in our daily lives is something many of us will never see: ethylene oxide. This chemical is a critical ingredient in our modern world, used to make everything from the plastic fibers of our clothes to the lubricants in our cars. Virtually all of it is produced by the catalytic reaction of ethylene and oxygen over a silver surface but, while this process has been known since 1931, just how it happens has remained a mystery. Researchers have used high-performance computing to gain new insight into this mystery by identifying the structure of the active catalyst surface and showing how it mediates the reaction of ethylene and oxygen to form ethylene oxide.

 

Materials Sciences and Chemistry

Principal Investigator: Jens Harting, Eindhoven University of Technology (The Netherlands)

HPC Platform used: JUQUEEN of JSC

Local Project ID: COMFLOW

Particle-stabilised emulsions have long been studied for their unique properties, which have a number of different industrial applications. Leveraging the petascale computing power of JSC high-performance computing system JUQUEEN, scientists of the Eindhoven University of Technology have been using simulations to investigate these systems, the results of which are now being picked up by experimental groups and realised in practice.

Materials Sciences and Chemistry

Principal Investigator: Karsten Albe, Technische Universität Darmstadt

HPC Platform used: JUQUEEN of JSC

Local Project ID: hda22

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.

Materials Sciences and Chemistry

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

HPC Platform used: JUQUEEN of JSC

Local Project ID: hpg00

“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.

Materials Sciences and Chemistry

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

HPC Platform used: SuperMUC (LRZ)

Local Project ID: pr84po

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...

Materials Sciences and Chemistry

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

HPC Platform used: SuperMUC (LRZ)

Local Project ID: pr94sa

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.

Materials Sciences and Chemistry

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

HPC Platform used: SuperMUC (LRZ)

Local Project ID: pr63ce

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”, H3COH) synthesis from syngas being a mixture of gaseous CO2, CO, and H2. 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...

Materials Sciences and Chemistry

Principal Investigator: Britta Nestler, Karlsruhe Institute of Technology, Karlsruhe (Germany)

HPC Platform used: Hazel Hen (HLRS)

Local Project ID: pace3d

Simulations have long been an integral part to supplement experiment and theory and became a powerful method to improve the understanding of physical phenomena. Leveraging the phase-field method - an established means for the investigation of the diffusion and phase-transformation-included microstructure evolution during solidification processes in 3D - materials scientists use high-performance computing to study representative volume elements resolving the multiphase microstructure which can be compared with experimental micrographs. Massive-parallel and highly optimized solvers are applied to increase the efficiencies of the simulations in the scientists' pursuit to investigate the directional solidification of binary and ternary eutectic...

Materials Sciences and Chemistry

Principal Investigator: Thomas Kühne, Department of Chemistry, University of Paderborn (Germany)

HPC Platform used: JUQUEEN (JSC)

Local Project ID: hpb01

Researchers at the University of Paderborn currently focus on the further development of the ring polymer path integral molecular dynamics method, and in particular on the simulation of vibrational spectroscopy methods. Leveraging the petascale computing capabilities of HPC system JUQUEEN, they have improved the current understanding of hydrogen bond cooperation by using a proper basis for its description, namely its energy.

Materials Sciences and Chemistry

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

HPC Platform used: JUQUEEN of JSC

Local Project ID: hpo15

Comprehension of processes in the deep Earth’s interior requires knowledge of the structure and properties of geologically relevant materials at high pressures and high temperatures. In this project, first-principles molecular dynamics simulations are employed to complement experimental efforts to study mainly structurally disordered materials under extreme conditions. For instance, in a recent study the structure of SiO2 glass was studied up to pressures of more than 1.5 Mbar. Further, the feasibility of predicting element partitioning between melts from first-principles has been explored.

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: pr23va

Organisms which live under extreme conditions have established adaptation mechanisms during their evolution. One such mechanism with enables life under kbar pressures in deep sea habitats is an unusually high concentration of a specific molecule in their blood, namely TMAO (trimethylamine N-oxide). Yet, the so-called piezolytic mechanism which counteracts such high pressure effects within cells is not understood. As a first step, scientists investigated the properties of aqueous TMAO solutions at very high pressure compared to ambient conditions and find significant changes in the hydrogen bonding properties.

Materials Sciences and Chemistry

Principal Investigator: Johannes Roth, Institute for Theoretical and Applied Physics, University of Stuttgart (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: LASMD

Laser ablation is a technology which gains more an more importance in drilling, eroding, welding, structuring and marking of all kind of materials. The usage of shorter femtosecond laser pulses promises to improve the quality. Molecular dynamics simulations can contribute to new insights into the not completely comprehended ablation process with these short pulses. Researchers of the University of Stuttgart have developed a program package for the atomistic simulation of laser ablation which can deal with the coupling of the laser light, the heat conduction by the electrons, and the effects of a nascent plasma plume.

Materials Sciences and Chemistry

Principal Investigator: Kurt Binder and Peter Virnau, Johannes Gutenberg University, Mainz (Germany)

HPC Platform used: Hornet and Hazel Hen of HLRS

Local Project ID: colloid

A team from the physics department of the Johannes Gutenberg University, Mainz, has investigated nucleation processes and interfacial properties of colloidal crystals. Nucleation is omnipresent in our daily life and describes events as diverse as the formation of rain in clouds, the crystallization of proteins or the growth of nano-particles. The studies undertaken using supercomputers Hazel Hen and Hornet of HLRS Stuttgart contribute towards a more fundamental understanding of these processes and the underlying theoretical foundation.

Materials Sciences and Chemistry

Principal Investigator: Prof. Dr. Thomas Bredow, Universität Bonn (Germany)

HPC Platform used: JUQUEEN of JSC

Local Project ID: hbn34

Ab initio calculations are carried out to study chemical processes and relaxation dynamics of water in its excited states upon photo-excitation. In this project, the researchers discovered an unusual non-grotthus-like proton transfer and a mixed localized and enhanced spin density distribution of solvated electron in water using combined Born-Oppenheimer molecular dynamics and time dependent density functional theory within periodic boundary condition. These investigations led to a deeper understanding of ultra-fast excited-state processes in fluids and are of general importance for physical chemistry of excited-state phenomena.

Materials Sciences and Chemistry

Principal Investigator: Marialore Sulpizi, Johannes Gutenberg University, Mainz (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: 2DSFG

The properties of water at interfaces such as liquid/vapor and liquid/solid interfaces are relevant to many fundamental processes in atmospheric chemistry as well as in biology such as protein folding and aggregation mechanisms. Leveraging HPC resources available at the HLRS, researchers at the Johannes Gutenberg University in Mainz apply ab initio molecular dynamics simulations (AIMD) in both equilibrium and non-equilibrium conditions, as AIMD simulations are an ideal tool for accurate descriptions of heterogeneous condensed phase systems. By simulating the behaviour of water at the nanoscale, the scientists aim for a better understanding about its properties at the interface.

Materials Sciences and Chemistry

Principal Investigator: Prof. Dr. Wolf Gero Schmidt, Theoretical Materials Physics Group, Paderborn University (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: PhoMatX

Nanoscale wires can change from insulators to conductors when struck by a laser pulse. This phase transition occurs extremely fast — as fast as quantum mechanics allows, in fact — something that was previously thought to be impossible on surfaces. Scientists of the University of Paderborn and Duisburg–Essen leveraged the computing power of HPC system Hazel Hen for simulations to explain the physics behind this unexpected discovery.

Materials Sciences and Chemistry

Principal Investigator: PD Dr. Ralf Tonner, Philipps-Universität Marburg (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: GaPSi

For the development of new communication and computing technologies, conceptually new materials and device architectures are needed. One pathway of increasing the efficiency of e.g. integrated transistor circuits is to implement photonic functionality to the devices. With the HLRS project “GaPSi”, researchers of the University of Marburg contribute to the developments in designing and producing optically active compound semiconductor materials that can be integrated into conventional silicon-based technology.

Materials Sciences and Chemistry

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

HPC Platform used: JUQUEEN of JSC

Local Project ID: hfz01

Rewritable optical storage media, such as the digital versatile disk (DVD-RW) and Blu-Ray Disc, are based on the extremely rapid and reversible crystallization of amorphous “bits” in thin polycrystalline layers of special alloy materials. The ultimate limit to the speed (and therefore usefulness) of such devices is the speed of crystallization of the amorphous structure, and the nature of the process has been the subject of much speculation. Insight is provided by simulations of crystallization of an amorphous alloy of germanium, antimony, and tellurium (GST) that is widely used as a component of commercial optical memories.

Materials Sciences and Chemistry

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

HPC Platform used: JUQUEEN of JSC

Local Project ID: hbo38

Disulfide bonds are known to stabilize protein structures by imposing covalent cross-links. More recently they have been found to regulate protein activity as well by undergoing chemical reactions themselves. However, the chemistry of disulfide bond cleavage reactions is astonishingly rich and includes also β-elimination reactions in alkaline solution instead of the usual nucleophilic substitution at one of the sulfur atoms. Using HPC system JUQUEEN, an international team of scientists computationally studied both reaction channels as a function of increasingly large mechanical forces.

Materials Sciences and Chemistry

Principal Investigator: Jürgen Schnack, Fakultät für Physik, Universität Bielefeld (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr63fa

In an interdisciplinary collaboration, chemists and physicists design and investigate new quantum magnets that can be used as magnetic refrigerant materials for sub-Kelvin cooling. The research group tries to understand the magnetic properties of various molecules starting from assumptions about their pairwise interactions.The key problem, and the reason why supercomputers come into play, results from the quantum nature of the elementary magnetic moments.

Materials Sciences and Chemistry

Principal Investigator: Christian Holm, Institute for Computational Physics, Universität Stuttgart (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: FFOIL

Long charging times in mobile energy storage devices limit their applicability. Supercapacitors can fill this technological gap, providing quick charging in the range of minutes with the drawback of less energy being stored compared to high-end lithium-ion batteries. Realistic simulations of carbon-based nanoporous electrodes immersed in mixtures of ionic liquids and organic solvents can give insight about the optimal composition of the electrolyte and the molecular mechanisms of the charging process in supercapacitors.

Materials Sciences and Chemistry

Principal Investigator: Gabriel Bester, University of Hamburg and the Hamburg Centre for Ultrafast Imaging (Germany)

HPC Platform used: Hazel Hen of HLRS

Local Project ID: TDPSN

Researchers use ab-initio density functional theory (DFT) to unravel the effects of lattice vibrations on the electronic and optical properties of semiconductor nanostructures and how they can influence carrier dynamics in the femtoseconds to tens of picosecond time range. The scientific interest resides in the understanding of fundamental physics and in a reliable assessment of the importance of carrier relaxation, dephasing, and temperature effects, which are relevant for semiconductor nanodevices.

Materials Sciences and Chemistry

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

HPC Platform used: JUQUEEN of JSC

Local Project ID: hbo27

Prebiotic Chemistry is the study of those chemical reactions that could have taken place on the early Earth by which, starting from small molecules like H2O, NH3, CO2, SH2 or simple amino acids, more complex molecules were formed. This leads eventually to the formation of biomacromolecules as we know them from today's life, for instance proteins, RNA or DNA but also lipids. Advanced computer simulations in conjunction with large-scale HPC facilities and scalable codes allow one to investigate at the very molecular level not only how these reactions could have happened, but more importantly how they are affected by factors like temperature, pressure, or the presence of mineral surfaces to name but a few. 

Materials Sciences and Chemistry

Principal Investigator: Leonardo Guidoni, University of L’Aquila, Trieste (Italy)

HPC Platform used: JUQUEEN of JSC

Local Project ID: PRA092

Light emission in the fireflies is the product of a reaction catalysed by an enzyme named luciferase. The product of this reaction is the oxyluciferin, which in turn emits visible light. Scientists studied the interplay between the structural and absorption properties of oxyluciferins with an unprecedented level of accuracy.

Materials Sciences and Chemistry

Principal Investigator: Simone Piccinin, National Research Council-Istituto Officina dei Materiali (CNR-IOM), Trieste (Italy)

HPC Platform used: Hermit of HLRS

Local Project ID: PP14102397

One of the major challenges in understanding silver’s unique ability to catalyze the partial oxidation of ethylene to ethylene oxide is identifying how different forms of oxygen on silver react with ethylene. Using a highly parallelizable open-source DFT code for electronic-structure calculations and materials modeling at the nanoscale, scientists aimed at achieving a realistic picture of the chemistry of ethylene epoxidation.

Materials Sciences and Chemistry

Principal Investigator: Martin Horsch, Laboratory of Engineering Thermodynamics, University of Kaiserslautern (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr83ri

Mechanical properties of liquid droplets are highly relevant in materials science and manufacturing. The thermodynamics of liquid droplets are also critical for many applications in energy technology, meteorology, and other fields where nucleation in a supersaturated vapour plays an important role. Using molecular dynamics simulations on SuperMUC, researchers investigated these phenomena to capture the length and time scale dependence of finite-size effects on the properties and the dynamics of nano-dispersed phases.

Materials Sciences and Chemistry

Principal Investigator: Prof. Dr. F. F. Assaad and Prof. Dr. W. Hanke, Institut für Theoretische Physik und Astrophysik, Universität Würzburg (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: h014z

Scientists of the Department of Theoretical Physics and Astrophysics of the Universität Würzburg are leveraging the computing power of high performance computing system SuperMUC of the LRZ to perform model calculations which are particularly relevant for our understanding of low energy phenomena. These model calculations are essential for computing critical phenomena and associated critical exponents which define universality classes.

Materials Sciences and Chemistry

Principal Investigator: Britta Nestler, Institute of Applied Materials-Computational Materials Science, Karlsruhe Institute of Technology

HPC Platform used: Hornet and Hazel Hen of HLRS

Local Project ID: TEDS

High performance materials with defined properties are crucial for the development and optimization of existing applications. Especially the possibility of exploiting the advantages of different materials are in focus of the research of high performance alloys as they are needed in applications with high mechanical and thermal requirements, e.g. in automobile, aerospace, and turbines.

Materials Sciences and Chemistry

Principal Investigator: Karsten Reuter, Lehrstuhl für Theoretische Chemie, Technische Universität München

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr85wa

Exothermic surface chemical reactions may easily release several electron volts of energy. Fundamental questions regarding the conversion and dissipation of this microscopically sizable amount of energy are critical in e.g. present day energy production and pollution mitigation, and yet in many cases remain unanswered. Scientists of the Technische Universität München promote microscopic understanding through a novel multi-scale approach which, for the first time, allows to model energy dissipation into substrate phonons from first-principles.

Materials Sciences and Chemistry

Principal Investigator: Wanda Andreoni, Institute of Theoretical Physics, Ecole Polytechnique Federale de Lausanne (Switzerland)

HPC Platform used: JUQUEEN of JSC

Local Project ID: PRA069

The disastrous impact of anthropogenic carbon dioxide (CO2) emissions on the environment is very well known. The most mature technology for post-combustion CO2 capture, currently in use in the chemical industry, exploits a cyclic process, in which CO2 is selectively and reversibly absorbed in an amine (aqueous) solution. However, the operating costs are still too high to allow for large-scale implementation. A large empirical effort is ongoing worldwide primarily to reduce the high energy penalty required for amine regeneration and to increase the rate of CO2 absorption into the solvent.

Materials Sciences and Chemistry

Principal Investigator: Joost VandeVondele, ETH Zürich

HPC Platform used: Hermit of HLRS

Local Project ID: PP12071273

Water is called the substance of life: it covers most of the planet, it constitutes the largest fraction of our body, we drink it every day. Water actively participates in most chemical processes in nature, and will be the source of Hydrogen as we transition to clean and renewable energy. Surprisingly, and despite its abundance and importance, water is still poorly understood. In fact, more than 100 anomalous properties of water are known, water ice floating on liquid water being the most eye-catching one. The origin of the complexity is the subtle forces between water molecules, which derive from electrostatic, repulsive, hydrogen bonding, and van der Waals interactions. Getting the balance between these forces right is key for all of soft...

Materials Sciences and Chemistry

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

HPC Platform used: Hermit of HLRS

Local Project ID: SFB716B7

Aluminum alloys are widely used construction materials. A long tradition in metallurgy provides a lot of knowledge concerning the material behavior while different alloying surcharges are added or manufacturing processes are passed through. The strengthening in Aluminum-Copper alloys is based on different mechanisms, which are namely solid solution hardening, precipitate- and grain-boundary-strengthening. To investigate these empirical well known effects on atomistic length scale Molecular Dynamics (MD) simulations are indispensable.

Materials Sciences and Chemistry

Principal Investigator: Bartolomeo Civalleri, Dept. of Chemistry, University of Torino (Italy)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr85qu

Metal-Organic Frameworks (MOFs) are a new class of materials that in the last decade have seen a paramount growth and are expected to have huge impact on the development of next-generation technologies. They consist of inorganic nodes (i.e. a metal ion or a cluster) connected through organic linkers to form a porous 3D framework. The combination of different nodes and linkers makes MOFs very versatile materials with interesting and promising applications in many fields, including: gas adsorption, catalysis, drug delivery, nonlinear optics.

Materials Sciences and Chemistry

Principal Investigator: Axel U.J. Lode, Department of Physics, University of Basel (Switzerland)

HPC Platform used: Hermit and Hornet of HLRS

Local Project ID: MCTDHB

It has been a long-standing goal to understand the quantum physics of interacting quantum many-body systems. From the experimental side, the realization of Bose-Einstein condensates in 1995 provided scientists with such a system that is under almost perfect control: the confinement, the strength of interactions, and even the dimensionality of the Bose-Einstein condensate – a vapor of ultracold bosonic atoms held and cooled with lasers and magnetic fields – can be altered almost at will.

Materials Sciences and Chemistry

Principal Investigator: Carlo A. Pignedoli, Empa Swiss Laboratories for Materials Science and Technology Dübendorft (Switzerland)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr89mi

The ability to control and manipulate frictional forces at the nanoscale is extremely important for technology, being closely tied to progress in transportation, manufacturing, energy conversion, and lubricant consumption, impacting on innumerable aspects of our health and environment. In recent years a lot of effort has been devoted to gain control of friction at both the macroscopic and microscopic scale. However, most of the employed techniques cannot be straightforwardly extended to the nanoscale, where a flexible and almost cost-free way to dynamically tune friction forces is still lacking.

Materials Sciences and Chemistry

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

HPC Platform used: JUQUEEN of JSC

Local Project ID: hbo38

In order to initiate chemical reactions, energy must be provided in order to overcome the so-called activation barrier, which separates the reactants from the product of the reaction. This energy can be supplied in different forms such as heat, light, electrical current or as mechanical forces that distort the molecules involved.

Materials Sciences and Chemistry

Principal Investigator: Hannu Häkkinen, Nanoscience Center, University of Jyväskylä

HPC Platform used: Hermit of HLRS

Local Project ID: PP12061117

Prof. Hannu Häkkinen (University of Jyväskylä, Finland) and his team are employing large-scale time-dependent density functional theory calculations to study absorption of light by 2-3 nm gold and alloyed gold-silver nanoclusters that are defined to the molecular precision, i.e., by exact composition and structure. The project aims at breakthroughs in microscopic understanding of the "birth of a plasmon" in nanoscale noble metal clusters.

Materials Sciences and Chemistry

Principal Investigator: Rene Kalus, Technical University of Ostrava (Czech Republic)

HPC Platform used: Hermit of HLRS

Local Project ID: PP12060966

Molecular dynamics methods represent most powerful theoretical tools for getting insight in how processes run on the atomic scale. Everything seems to be fairly simple and maybe routine if classical Newtonian mechanics can be used and if (most importantly!) the electronic state of the studied system does not change during the time evolution. However, if the latter is not the case (we speak about non-adiabatic processes in this case), the situation is much more involved and very much more computationally demanding.

Materials Sciences and Chemistry

Principal Investigator: Jadran Vrabec, Universität Paderborn

HPC Platform used: Hermit of HLRS

Local Project ID: MMHBF

Droplets play a crucial role in many fields of science and technology. A fundamental understanding of droplet dynamics is essential for the optimization of technical systems or the better prediction of natural phenomena. Particularly in energy technology, many processes that are associated with droplets occur under extreme conditions of temperature or pressure, e.g. flash boiling in combustion chambers. Such processes are actively being used although striking gaps remain in the essential understanding of droplet dynamics.

Materials Sciences and Chemistry

Principal Investigator: Ralf Tonner, Theoretical Surface Chemistry Group, Philipps-Universität Marburg

HPC Platform used: Hermit of HLRS

Local Project ID: GaPSi

Silicon is the most popular semiconductor material in science and industry. It is used for electronic devices with a variety of large-scale applications such as photo-voltaics and computer chips. Up to now, silicon is mainly used in microelectronic applications using its ability for electric conduction. Nevertheless, applications are reaching several physical limits mainly connected with the rapidly decreasing size of electric devices (e.g. transistors). To circumvent the technological bottleneck we are approaching, many ideas were put forward. One idea is to use light instead of electrons for signal transmission combined with the highly developed silicon manufacturing processes.

Materials Sciences and Chemistry

Principal Investigator: Niall English, School of Chemistry and Bioprocess Engineering, University College of Dublin

HPC Platform used: JUQUEEN of JSC

Local Project ID: PRA061

The challenge of understanding how ice and gas hydrates form, especially at the molecular level, represents one of Nature’s most elusive mysteries. Concretely, such a knowledge of nucleation mechanisms may allow for the development of anti-nucleation agents to prevent the unwanted formation of ice or gas hydrates in gas pipelines, a major industrial goal of ‘flow assurance’. 

Materials Sciences and Chemistry

Principal Investigator: Fakher F. Assaad, Insitute for Theoretical Physics, University of Würzburg

HPC Platform used: JUQUEEN of JSC

In graphene, a two-dimensional material with remarkable properties, electrons move on a honeycomb lattice and exhibit the same energy-momentum dispersion relation as massless Dirac fermions. Because of the two-dimensional character, the Coulomb interaction between electrons is not screened and leads to a strongly correlated system whose collective properties can be very different from that of individual electrons. The study of such systems has a long and fruitful history, and spans research fields as distinct as high-temperature superconductors and biological systems. 

Materials Sciences and Chemistry

Principal Investigator: Wolfgang Paul, Institute of Physics, University of Halle-Wittenberg (Germany)

HPC Platform used: JUGENE of JSC

Local Project ID: hsk00

To yield molecular insight into the structure and dynamics of melt chains close to the surface and the resulting property changes of the composite, scientists study a melt of 1,4-polybutadiene.

Materials Sciences and Chemistry

Principal Investigator: Peter Virnau, Institute of Physics, Johannes Gutenberg-Universität Mainz (Germany)

HPC Platform used: JUROPA of JSC

To study phase separation of colloid-polymer mixtures after a quench into the two phase region in a slit-pore geometry, a team of scientists from the Institute of Physics of the Johannes Gutenberg-Universität Mainz and the Forschungszentrum Jülich employ a multiscale approach, the so-called "multiparticle collision dynamics" method using GCS supercomputers.

Materials Sciences and Chemistry

Principal Investigator: Wolfgang Eckhardt, Institut für Informatik, Technische Universität München (Germany)

HPC Platform used: SuperMUC of LRZ

Local Project ID: pr000ca

Using the vast computing power of GCS system SuperMUC, a team of scientists achieved a new world record with the to date largest molecular dynamics simulation: simulating 4.125*1012 particles on 146,016 cores with one time step taking roughly 40s.