SFB 716:  Dynamic Simulation of Systems with Large Particle Numbers

• Subject Area: Chemistry ; Biology ; Computer Science, Systems and Electrical Engineering ; Mechanical and Industrial Engineering ; Materials Science and Engineering ; Mathematics ; Physics ; Thermal Engineering/Process Engineering
• Term: from 2007 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 17546514

Computer simulations, and especially particle-based simulations, are well established in modern research as a bridge between experimental applications and theoretical descriptions. One big advantage of particle-based simulations is that the gap between quantum mechanical Ab-initio- and coarse grained continuum-methods can be closed without phenomenological assumptions. If the forces between particles are simulated realistically, particle simulations provide exhaustive information on the state and dynamics of a many-body-system, without the need for any additional parameters.The SFB 716 aims to further promote particle simulations as an important addition to predictive interdisciplinary research, and to improve on its prospects and applications. To achieve this task, researchers from natural and engineering sciences have joined hands with computer scientists from the University of Stuttgart, the High Performance Computing Center Stuttgart (HLRS), and the Institute for Visualization (VISUS) to benefit mutually from the experience gained in their respective disciplines.It is a challenge for particle simulations to keep extending the accessible time and length scales while still keeping the force calculations intact. For this purpose, one has to develop precise and easy to implement force fields, well thought out coarse graining, and new algorithms. Finally, the enormous amounts of data produced in such simulations needs to be reduced and visualized appropriately. It is a declared objective for the SFB 716 to apply our results to systems accessible by experiment, and therefore make verifiable predictions.For the third funding period, it is of particular importance to keep the close connection with precise quantum mechanical calculations, while extending the time and length scales to areas within reach of experimenal verification by means of clever coarse graining. The software packages IMD, ESPResSo, and MegaMol are developed as Open Source projects within the SFB 716 and are freely available for academic research woldwide.

• DFG Programme: Collaborative Research Centres

Completed projects

• A01 - Molekulardynamische Simulation von mehrphasigen Strömungen realer Fluide in nanoskaligen Kanälen (Project Heads Hasse, Hans ;  Vrabec, Jadran )
• A02 - Entwicklung von Hybridansätzen zur Simulation von Mikrofluiden (Project Head Harting, Jens )
• A04 - Molekulare Simulation von Hydrogelen (Project Head Hasse, Hans )
• A05 - Simulation of Abrasive Damage Processes using Hybrid Smoothed Particle Hydrodynamics (Project Heads Eberhard, Peter ;  Fleißner, Florian )
• A06 - Simulation of manufacture of open-porous solids (Project Head Nieken, Ulrich )
• A07 - Molecular Dynamics of Self-Assembling Nanocrystals (Project Heads Groß, Joachim ;  Holm, Christian )
• A08 - Agglomeration of Nanosized Particles in Turbulent Flows (Project Heads Arnold, Axel ;  Kronenburg, Andreas )
• A09 - Modeling and prediction of supramolecular complexes for the design of novel materials (Project Heads Groß, Joachim ;  Hansen, Niels )
• B01 - Molekulardynamik großer Systeme mit weit reichenden Wechselwirkungen (Project Heads Roth, Johannes ;  Trebin, Hans-Rainer )
• B02 - Atomistic simulation of internal interfaces in copper matrix alloys (Project Head Schmauder, Siegfried )
• B03 - Mesoscopic Many Body Simulation of Fracture and Fractured Inhomogeneous Materials with Granular Microstructure (Project Head Hilfer, Rudolf )
• B04 - Simulation of Fracture Phenomena in Impact Loaded Granular Solids (Project Heads Eberhard, Peter ;  Seifried, Robert )
• B05 - Radiation induced modification of charge state and interaction by laser ablation (Project Heads Roth, Johannes ;  Trebin, Hans-Rainer )
• B06 - Structure and stability of color defect centers in carbon systems (Project Heads Fyta, Ph.D., Maria ;  Wrachtrup, Jörg )
• B07 - MD-Simulations on Strengthening Caused by GP-Zones in Al-Cu Alloys (Project Heads Binkele, Peter ;  Schmauder, Siegfried )
• B08 - Coupled PIC-DSMC-Simulation of Laser Driven Ablative Gas Expansions (Project Heads Fasoulas, Stefanos ;  Munz, Claus-Dieter )
• C01 - Modeling of proteins under non-natural conditions: organic solvents, high pressure, high temperature (Project Head Pleiss, Jürgen )
• C03 - Modellierung der Inhibitor-Resistenz von ß-Lactamasen (Project Head Pleiss, Jürgen )
• C04 - Untersuchung der Translokation von Proteinen mittels Molekulardynamiksimulationen (Project Head Wrachtrup, Jörg )
• C05 - Macromolecular transport through nanoscale pores (Project Head Holm, Christian )
• C06 - Minimum Free Energy Paths Calculated using Umbrella Sampling Simulations (Project Head Kästner, Johannes )
• C08 - Molecular dynamics simulations for the detection of unfolding pathways and stable conformations of DNA G-quadruplexes (Project Heads Kästner, Johannes ;  Smiatek, Jens )
• C09 - Diamondoid-functionalized nanopores as biosensors (Project Head Fyta, Ph.D., Maria )
• D01 - Softwareumgebung zur skalierbaren Simulation von Strömungen realer Fluide in nanoskaligen Kanälen (Project Heads Bernreuther, Martin ;  Resch, Ph.D., Michael M. )
• D02 - Many-Particle Simulations on Massively Parallel Architectures (Project Heads Keller, Rainer ;  Resch, Ph.D., Michael M. )
• D03 - Visualisation of Large Particle Systems (Project Heads Ertl, Thomas ;  Reina, Guido )
• D04 - Visualisation of Biomolecules' Dynamic and Complex Properties (Project Heads Ertl, Thomas ;  Pleiss, Jürgen )
• D05 - Aggregation- and Multiscale-Techniques (Project Head Weiskopf, Daniel )
• D06 - Accelerating MD using GPUs (Project Head Arnold, Axel )
• D07 - Meshfree multiscale methods for solids (Project Head Schweitzer, Marc Alexander )
• D08 - Adaptive Grid Implementation for Parallel Continuum Mechanics Methods in Particle Simulations (Project Head Schulte, Miriam )
• D09 - Load-balancing for scalable simulations with large particle numbers (Project Heads Glass, Colin William ;  Pflüger, Dirk )
• Z01 - Management and Office (Project Heads Ertl, Thomas ;  Holm, Christian ;  Trebin, Hans-Rainer )
• Ö - Public Relations (Project Heads Ertl, Thomas ;  Weiskopf, Daniel )

• Applicant Institution: Universität Stuttgart
• Spokespersons: Professor Dr. Christian Holm, since 10/2012; Professor Dr. Hans-Rainer Trebin, until 9/2012