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Projects from Materials Sciences and Chemistry

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

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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