MATERIALS SCIENCE AND CHEMISTRY

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.