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.
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.
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.
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.
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