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Projects from Materials Sciences and Chemistry

Find out about current applications from the field of materials sciences and chemistry.

Crystallization of Amorphous Phase Change Memory Material: Molecular Dynamics Simulations

Crystallization of Amorphous Phase Change Memory Material: Molecular Dynamics Simulations

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.

Principal Investigator: Robert O. Jones, Forschungszentrum Jülich (Germany)
HPC Platform: JUQUEEN of JSC - Date published: November 2016
More: Crystallization of Amorphous Phase Change Memory Material: Molecular Dynamics Simulations …

Steering Complex Chemical Reactions by Mechanical Forces

Steering Complex Chemical Reactions by Mechanical Forces

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.

Principal Investigator: Dominik Marx, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum (Germany)
HPC Platform: JUQUEEN of JSC - Date published: November 2016
More: Steering Complex Chemical Reactions by Mechanical Forces …

MDS of Deformation Processes in Nanostructured Metallic Glasses

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 from 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 2016
More: Molecular Dynamics Simulations of Deformation Processes in Nanostructured Metallic Glasses …

Finite-Temperature Lanczos Simulations of Magnetic Molecules

Finite-Temperature Lanczos Simulations of Magnetic Molecules

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.

Principal Investigator: Jürgen Schnack, Fakultät für Physik, Universität Bielefeld (Germany)
HPC Platform: SuperMUC of LRZ - Date published: September 2016
More: Finite-Temperature Lanczos Simulations of Magnetic Molecules …

Force Field Optimization for Ionic Liquids (FFOIL)

Force Field Optimization for Ionic Liquids (FFOIL)

Long charging times in mobile energy storage devices limits 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.

Principal Investigator: Christian Holm, Institute for Computational Physics, Universität Stuttgart (Germany)
HPC Platform: Hazel Hen of HLRS - Date published: July 2016
More: Force Field Optimization for Ionic Liquids (FFOIL) …

Dynamical Processes in Semiconductor Nanostructures

Dynamical Processes in Semiconductor Nanostructures

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.

Principal Investigator: Gabriel Bester, University of Hamburg and the Hamburg Centre for Ultrafast Imaging (Germany)
HPC Platform: Hazel Hen of HLRS - Date published: June 2016
More: Dynamical Processes in Semiconductor Nanostructures …

In Silico Exploration of Prebiotic Peptide Synthesis by Ab Initio Metadynamics

In Silico Exploration of Prebiotic Peptide Synthesis by Ab Initio Metadynamics

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.

Principal Investigator: Dominik Marx, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum (Germany)
HPC Platform: JUQUEEN of JSC - Date published: June 2016
More: In Silico Exploration of Prebiotic Peptide Synthesis by Ab Initio Metadynamics …

In Silico Study of the Optical Properties of Oxyluciferins

In Silico Study of the Optical Properties of Oxyluciferins

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.

Principal Investigator: Leonardo Guidoni, University of L’Aquila, Trieste (Italy)
HPC Platform: JUQUEEN of JSC - Date published: May 2016
More: In Silico Study of the Optical Properties of Oxyluciferins …

Kinetic Model of Ethylene Epoxidation on Ag Surfaces

Kinetic Model of Ethylene Epoxidation on Ag Surfaces

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.

Principal Investigator: Simone Piccinin, National Research Council-Istituto Officina dei Materiali (CNR-IOM), Trieste (Italy)
HPC Platform: Hermit of HLRS - Date published: April 2016
More: Kinetic Model of Ethylene Epoxidation on Ag Surfaces …

High Accuracy Molecular Dynamics Simulation of Fluids at Interfaces

High Accuracy Molecular Dynamics Simulation of Fluids at Interfaces

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.

Principal Investigator: Martin Horsch, Laboratory of Engineering Thermodynamics, University of Kaiserslautern (Germany)
HPC Platform: SuperMUC of LRZ - Date published: February 2016
More: High Accuracy Molecular Dynamics Simulation of Fluids at Interfaces …

Quantum Monte-Carlo and Exact Diagonalization Studies of Correlated Electron Systems

Quantum Monte-Carlo and Exact Diagonalization Studies of Correlated Electron Systems

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.

Principal Investigators: Prof. Dr. F. F. Assaad and Prof. Dr. W. Hanke, Institut für Theoretische Physik und Astrophysik, Universität Würzburg (Germany)
HPC Platform: SuperMUC of LRZ - Date published: January 2016
More: Quantum Monte-Carlo and Exact Diagonalization Studies of Correlated Electron Systems …

Large-Scale Phase-Field Simulations of Ternary Eutectic Directional Solidification

Large-Scale Phase-Field Simulations of Ternary Eutectic Directional Solidification

Ternary super-alloys with defined properties for high-performance materials are of growing importance in many industries. Using the phase-field method and exploiting the computing power of GCS HPC systems, scientists simulated the ternary eutectic directional solidification of Al-Ag-Cu (Aluminum – Silver – Copper) to study the resulting patterns and the 3D-development of the micro structure with the aim to gain a better understanding of material- and process parameters of the highly complex solidifying process.

Principal Investigator: Britta Nestler, Institute of Applied Materials-Computational Materials Science, Karlsruhe Institute of Technology
HPC Platform: Hornet and Hazel Hen of HLRS - Date published: Nov. 2015
More: Large-Scale Phase-Field Simulations of Ternary Eutectic Directional Solidification …

Embedding Approach to Hot Adatom Motion

Embedding Approach to Hot Adatom Motion

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.

Principal Investigator: Karsten Reuter, Lehrstuhl für Theoretische Chemie, Technische Universität München
HPC Platform: SuperMUC of LRZ - Date published: November 2015
More: Embedding Approach to Hot Adatom Motion …

Carbon Dioxide (CO2) Capture and Release in Amine Solutions

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Scientists investigated the reference amine solution in industrial applications (as composition and concentration) with the aim of identifying the physico-chemical factors influencing the thermodynamics and kinetics of the key processes for the capture and release of carbon dioxide (CO2). The research benefited from frontier simulation methods and advanced software. In particular, it exploited the power of ab initio molecular dynamics, aided by accelerated sampling for rare events as provided by metadynamics techniques.

Principal Investigator: Wanda Andreoni, Institute of Theoretical Physics, Ecole Polytechnique Federale de Lausanne (Switzerland)
HPC Platform: JUQUEEN of JSC - Date published: August 2015
More: Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics …

„Iceberg“ von Created by Uwe Kils (iceberg) and User:Wiska Bodo (sky). - (Work by Uwe Kils) http://www.ecoscope.com/iceberg/. Lizenziert unter CC BY-SA 3.0 über Wikimedia Commons - http://commons.wikimedia.org/wiki/File:Iceberg.jpg#/media/File:Iceberg.jpg

H2O@RUNG5 - Enabling the Next Level of Accuracy in First Principles Simulations at Finite Temperature: Double Hybrid DFT and RPA Simulation of Bulk Liquid Water

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 matter, and the sensitivity of water makes it the ideal testcase.

Principal Investigator: Joost VandeVondele, Nanoscale Simulations, ETH Zurich (Switzerland)
HPC Platform: Hermit of HLRS - Date published: May 2015
More: H2O@RUNG5 - Enabling the Next Level of Accuracy in First Principles Simulations at Finite Temperature: Double Hybrid DFT and RPA Simulation of Bulk Liquid Water …

MD-Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys

Molecular Dynamics Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys

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.

Principal Investigator: Martin Hummel, IMWF, Universität Stuttgart (Germany)
HPC Platform: Hermit of HLRS - Date published: March 2015
More: Molecular Dynamics Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys …

Ab Initio Modelling of the Adsorption in Giant Metal-Organic Frameworks: From Small Molecules to Drugs

Ab Initio Modelling of the Adsorption in Giant Metal-Organic Frameworks: From Small Molecules to Drugs

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.

Principal Investigator: Bartolomeo Civalleri, Department of Chemistry, University of Torino (Italy)
HPC Platform: SuperMUC of LRZ - Date published: March 2015
More: Ab Initio Modelling of the Adsorption in Giant Metal-Organic Frameworks: From Small Molecules to Drugs …

Many-Body Dynamics of Ultracold Bosons

Project Many-Body Dynamics of Ultra-Cold Bosons

Scientists apply and further develop the multiconfigurational time-dependent Hartree method for bosons (MCTDHB), an in principle exact description of systems of interacting ultracold bosonic atoms. Leveraging the vast computing power of the HLRS supercomputer environment they were able to discover a new mode of angular momentum in interacting two-dimensional many-body systems: the phantom vortex. Phantom vortices are an interesting way how many-body systems can obscure angular momentum from detection as a topological defect in their correlations, but not the density -- making them elude experimental detection so far. Phantom vortices are likely to be of importance for the physics of superconductors in a magnetic field or the flow of superfluid Helium.

Principal Investigator: Axel U. J. Lode, Department of Physics, University of Basel (Switzerland)
HPC Platform: Hermit/Hornet of HLRS - Date published: January 2015
More: Project Many-Body Dynamics of Ultra-Cold Bosons …

Controlling Nano-Scale Friction Through Phase Transitions

Controlling Nano-Scale Friction Through Phase Transitions

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.

Principal Investigator: Carlo A. Pignedoli, Empa Swiss Laboratories for Material Science and Technology, Dübendorf (Switzerland)
HPC Platform: SuperMUC of LRZ - Date published: September 2014
More: Controlling Nano-Scale Friction Through Phase Transitions …

Project Plasmonic Ligand-Stabilized Gold Nanoclusters

Project Plasmonic Ligand-Stabilized Gold Nanoclusters

A detailed understanding of the emergence of collective excitations in metallic nanostructures has for long been an open challenge in solid-state chemistry and physics. Through the computational studies of ligand stabilized gold nanoclusters that are defined “to the molecular precision”, i.e, by exact composition and structure, scientists aimed at break-throughs in microscopic understanding of the “birth of a plasmon” in nanoscale noble metal clusters.

Principal Investigator: Hannu Häkkinen, Nanoscience Center, University of Jyväskylä (Finland)
HPC Platform: Hermit of HLRS - Date published: May 2014
More: Project Plasmonic Ligand-Stabilized Gold Nanoclusters …

Massively-parallel molecular simulation studies of nano-scale crystal formation

Massively-parallel Molecular Simulation Studies of Nano-scale Crystal Formation

Scientists use the supercomputing resources of GCS in their efforts to understand how ice and gas hydrates form, especially at the molecular level.

Principal Investigator: Niall English, School of Chemistry and Bioprocess Engineering
University College of Dublin (Ireland)
HPC Platform: JUQUEEN of JSC - Date published: February 2014
More: Massively-parallel Molecular Simulation Studies of Nano-scale Crystal Formation …

MULTIDYN

MULTIDYN - Non-Adiabatic Molecular Dynamics With Explicitly Treated Electronic Degrees of Freedom

Using petascale system Hermit of HLRS, scientists performed large-scale simulation runs with the goal to get an insight into how ionic complexes of rare-gas atoms (clusters) disintegrate after they were electronically excited either by a collision or via absorbing a photon.

Principal Investigator: Rene Kalus, VSB - Technical University of Ostrava (Czech Republic)
HPC Platform: Hermit of HLRS - Date published: February 2014
More: MULTIDYN - Non-Adiabatic Molecular Dynamics With Explicitly Treated Electronic Degrees of Freedom …

Molecular simulations to understand droplets under extreme conditions in combustion chambers

Molecular Simulations to Understand Droplets Under Extreme Conditions in Combustion Chambers

In contrast to phenomenological methods, molecular modelling and simulation is based on a sound physical foundation and is therefore well suited for the prediction of such thermodynamic properties and processes under extreme ambient conditions. Jadran Vrabec and his chair of Thermodynamics and Energy Technology at the University of Paderborn are working to close this gap for a model fuel (consisting of acetone, nitrogen and oxygen), using the excellent predictive power of molecular modeling and simulation.

Principal Investigator: Jadran Vrabec, Thermodynamics and Energy Technology, Universität Paderborn (Germany)
HPC Platform: Hermit of HLRS - Date published: February 2014
More: Molecular Simulations to Understand Droplets Under Extreme Conditions in Combustion Chambers …

Mechanochemistry or the “Strange case of Dr. Jekyll and Mr. Hyde”

Mechanochemistry or the “Strange case of Dr. Jekyll and Mr. Hyde”

Applying novel mechanochemical simulation techniques such as isotensional ab initio metadynamics and thermodynamic integration on JSC supercomputer JUQUEEN, scientists simulate the mechanochemistry of covalent bond breaking of disulfides from first principles.

Principal Investigator: Dominik Marx, Lehrstuhl für Theoretische Chemie, Ruhr–Universität Bochum (Germany)
HPC Platform: JUQUEEN of JSC - Date published: July 2014
More: Mechanochemistry or the “Strange case of Dr. Jekyll and Mr. Hyde” …

From Molecules to Thin Films - GaP Nucleation on Si Substrates

From Molecules to Thin Films - GaP Nucleation on
Si Substrates

Combining silicon as the most prominent material in microelectronics with the optical activity of III/V semiconductor materials is the goal of a researcher team at the Philipps-Universität Marburg. Quantum chemical methods are therefore employed to shed light onto the growth processes of these composite films and help understand experimental procedures.

Principal Investigator: Ralf Tonner, Theoretical Surface Chemistry Group, FB Chemie, Philipps-Universität Marburg (Germany)
HPC Platform: Hermit of HLRS - Date published: February 2014
More: From Molecules to Thin Films - GaP Nucleation on Si Substrates …

Simulating Interaction-Driven Magnetism in Graphene

Simulating Interaction-Driven Magnetism in Graphene

A team of scientists used quantum Monte Carlo methods to study a model for graphene that takes into account a local repulsion between electrons, as well as spin-orbit coupling which can give rise to remarkable new states of matter (so-called topological insulators).

Principal Investigator: Fakher F. Assaad, Institute for Theoretical Physics and Astrophysics, University of Würzburg (Germany)
HPC Platform: JUQUEEN of JSC - Date published: January 2014
More: Simulating Interaction-Driven Magnetism in Graphene …

Structure and Dynamics at a Polymer-Solid Interface

Structure and Dynamics at a Polymer-Solid Interface

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.

Principal Investigator: Wolfgang Paul, Institute of Physics, University of Halle-Wittenberg (Germany)
HPC Platform: Hermit of HLRS - Date published: September 2013
More: Structure and Dynamics at a Polymer-Solid Interface …

Phase Separation in Colloidal Suspensions

Phase Separation in Colloidal Suspensions

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.

Principal Investigator: Peter Virnau, Institute of Physics, Johannes Gutenberg-Universität Mainz (Germany)
HPC Platform: JUROPA of JSC - Date published: September 2013
More: Phase Separation in Colloidal Suspensions …

Scientists Achieve Largest Molecular Dynamics Simulation

Scientists Achieve World's Largest Molecular Dynamics Simulation

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.

Principal Investigator: Wolfgang Eckhardt, Institut für Informatik, Technische Universität München (Germany)
HPC Platform: SuperMUC of LRZ - Date published: September 2013
More: Scientists Achieve World's Largest Molecular Dynamics Simulation …

Structures and Processes at Metal-Liquid Interfaces

Structures and Processes at Metal-Liquid Interfaces

The interaction of water with surfaces is of ubiquitous relevance in many different contexts, such as corrosion, electrochemistry, or biological systems, just to name a few. Still, our knowledge of atomistic processes at such interfaces is limited.

Principal Investigator: Axel Groß, Institut für Theoretische Chemie, Universität Ulm (Germany)
HPC Platform: HPC Systems of HLRS - Date published: July 2013
More: Structures and Processes at Metal-Liquid Interfaces …

Stressing Molecules in the Virtual Lab

Stressing Molecules in the Virtual Lab

Mechanical stress can not only accelerate chemical reactions but also induce novel reaction pathways and possibly novel products. A team of scientists from the Lehrstuhl für Theoretische Chemie at Ruhr-Universität Bochum developed computational machinery to simulate such stressed molecules at the molecular level in the “virtual lab”.

Principal Investigator: Dominik Marx, Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum (Germany)
HPC Platform: JUGENE of JSC - Date published: July 2013
More: Stressing Molecules in the Virtual Lab …

Phase transitions

Phase Transitions

Phase transitions are striking, abrupt transitions in the structure of a substance. Some of them are familiar from everyday experience, for example the freezing of water, or the condensation of vapor to form mist or clouds in the atmosphere.

Principal Investigator: Jürg Diemand, Institute for Theoretical Physics, University of Zürich (Switzerland)
HPC Platform: Hermit of HLRS - Date published: July 2013

More: Phase Transitions …

Simulation of cyclohexane, by Jadran Vrabec, University Paderborn

Scientists Compute Expansion of the Compound Catalog

Chemical processes help create everything from plastic containers to antifreeze to fertilizers. Many products and materials humanity uses daily come from a field only around 100 years old. Through those hundred years, chemical companies pushing the boundaries of science have often had to play a dangerous game of trial and error while experimenting with compounds.

Principal Investigator: Jadran Vrabec, Thermodynamik und Energietechnik, Universität Paderborn (Germany)
HPC Platform: Hermit of HLRS - Date published: July 2013

More: Scientists Compute Expansion of the Compound Catalog …

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