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Scientific Subprojects

The scientists of the SFB 716 are working together in different sub-projects on four project areas (A-D). These connect several institutes of the University of Stuttgart, and so >combine the essential skills of various engineering and scientific disciplines and computer science.

Current Subprojects

Project Area A

Fluid Mechanics and Thermodynamics

The field of application cover chemical processes, chemical engineering, medical technology as well as classical fluid mechanics in mechanical engineering. Complex technical particle-simulations of these processes require new methods, additional extensions to existing simulation approaches and the coupling of different existing simulation methods.

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Subproject A.6
Simulation of the morphogenesis of open-porous materials
Prof. Dr.-Ing. Ulrich Nieken

Subproject A.8
Agglomeration of Nanosized Particles in Turbulent Flows
Prof. Dr. Andreas Kronenburg

Subproject A.9
Modeling and prediction of supramolecular complexes for the design of novel materials
Jun.-Prof. Dr. Niels Hansen, Prof. Dr. Joachim Groß

Project Area B

Material Sciences and Mechanics

Also in mechanics and materials science computer simulations play an increasing role. Compared with electron-theoretical calculation methods, they allow the analysis of a considerably higher numbers of particles. The scientists analyse different material aspects, such as fracture, laser ablations, process simulation and determination of resistance to different materials.

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Subproject B.2
Atomistic simulation of internal interfaces in copper matrix alloys
Prof. Dr. Siegfried Schmauder

Subproject B.5
Molecular Dynamic Simulation of Laser Ablation in Metals
PD Dr. Johannes Roth

Subproject B.6
Structure and Stability of Carbon Nanoclusters
Prof. Dr. Jörg Wrachtrup, Jun.-Prof. Dr. Maria Fyta

Subproject B.8
Coupled PIC-DSMC-Simulation of Laser Driven Ablative Gas Expansions
Prof. Dr. Claus-Dieter Munz, Prof. Dr. Stefanos Fasoulas

Project Area C

Biochemistry and Biophysics

The understanding of proteins and DNA including their structure and behavior is the basis for research works in many disciplines. For the reason of the complexity and dynamics of these systems and their interactions with surrounding solvents it is necessary to consider long time periods and many particles. In the SFB 716 methods for the study of biopolymers in complex environments and processes are used and further developed.

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Subproject C.1
Modeling the Influence of Organic Solvents on Structure and Flexibility of Enzymes
Apl. Prof. Dr. Jürgen Pleiss

Subproject C.5
Macromolecular Transport by Nanoscaled Pores
Prof. Dr. Christian Holm

Subproject C.6
Umbrella- Sampling- Simulation
Prof. Dr. Johannes Kästner

Subproject C.8
Molecular dynamics simulations for the detection of unfolding pathways and stable conformations of DNA Gquadruplexes
Dr. Jens Smiatek, Prof. Dr. Johannes Kästner

Subproject C.9
Diamondoid-functionalized nanopores as biosensors
Jun.-Prof. Dr. Maria Fyta

Project Area D

Scalable Algorithms and Efficient Implementation

For the calculation of realistic particle simulations of complex systems the available parallelism has to be used optimally. Therefore methods for scaling the processing power, heterogeneous platforms and new approaches for efficient data analysis are required.

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Subproject D.3
Visualization of Systems with Large Numbers of Particles
Prof. Dr. Thomas Ertl, Dr. Guido Reina

Subproject D.4
Interactive Visualization of Protein-Solvent Systems' Dynamic and Complex Properties
Prof. Dr. Thomas Ertl, Apl. Prof. Dr. Jürgen Pleiss

Subproject D.5
Aggregation and Multiscale Techniques
Prof. Dr. Daniel Weiskopf

Subproject D.8
Adaptive Grid Implementation for Parallel Continuum Mechanics Methods in Particle Simulations
Prof. Dr. Miriam Mehl

Subproject D.9
Load-balancing for scalable simulations with large particle numbers
Prof. Dr. Dirk Pflüger, Dr. Colin W. Glass

Further Subprojects

Subproject Ö
Public Relations
Prof. Dr. Thomas Ertl, Prof. Dr. Daniel Weiskopf, Petra Enderle M.A.


Terminated Subprojects

Subproject A.1
Molecular Dynamic Simulation of Multiphase Flows of Real Fluids in Nanoscopic Channels
Prof. Dr. Jandrec Vrabec

Subproject A.2
Development of Hybrid Simulation Methods for Microfluidics
PD Dr. Jens Harting

Subproject A.4
Molecular Simulation of Hydrogels
Prof. Dr.-Ing. Hans Hasse

Subproject A.5
Simulation of Abrasive Damage Processes using Hybrid Smoothed Particle
Prof. Dr. Peter Eberhard, Dr.-Ing. Florian Fleissner

Subproject A.7
Molecular Dynamics of Self-Assembling Nanocrystals
Prof. Dr.-Ing. Joachim Groß, Prof. Dr. Christian Holm

Subproject B.1
Molecular Dynamics of Large Systems with Long Range Interactions
Prof. Dr. Hans-Rainer Trebin, PD Dr. Johannes Roth

Subproject B.3
Mesoscopic Many Body Simulation of Fracture and Fractured Inhomogeneous Materials with Granular Microstructure
Prof. Dr. Rudolf Hilfer

Subproject B.4
Simulation of Fracture Phenomena in Impact Loaded Granular Solids
Prof. Dr. Peter Eberhard, Jun.-Prof. Dr.-Ing. Robert Seifried

Subproject B.7
MD-Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys
Prof. Dr. Siegfried Schmauder, Dr.-Ing. Peter Binkele

Subproject C.3
Modelling the Inhibitor Resistance in β-Lactamases
Prof. Dr. Jürgen Pleiss

Subproject C.4
Investigating Protein Translocation Using Molecular Dynamics Simulation
Prof. Dr. Jörg Wrachtrup

Subproject D.1
Software Environment for a Scalable Simulation of Real Fluid Flow in Nanoscale Channels
Dr.-Ing. Martin Bernreuther

Subproject D.2
Flexible Many Particle Simulations on Different High Performance Computing Architectures
Prof. Dr. Michael Resch

Subproject D.6
Accelerating MD using GPUs
Jun.- Prof. Dr. Axel Arnold

Subproject D.7
Meshfree Multiscale Methods for Solids
Prof. Marc A. Schweitzer