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
 

Final Report

Final Report Year 2019

Final Report Abstract

Simulations are an ideal tool for solving complex problems in the field of condensed matter, material properties, and biochemical or engineering processes. Most of these questions cannot be answered at all or require an immense effort via theoretical descriptions or experiments. Simulations of certain models can be performed on many different scales, depending on which problem is to be solved. In the SFB 716, a wide variety of problems from the field of natural and engineering science at the University of Stuttgart have been investigated by means of particle methods, both on the atomistic length scale in proteins or DNA, but also on the macroscopic (millimeter) scale, such as in the case of fracture processes in granular solids or particle aggregation in turbulent flows. A major advantage of particle simulations is that they fill the gap between quantum-mechanical ab initio methods and macroscopic continuum methods without phenomenological assumptions. They have therefore been successfully used in multiscale hybrid simulations. The big challenge of the SFB was to develop accurate and efficient force fields, to investigate new coarse-graining strategies, to develop new algorithms, to adopt software for modern and optimized hardware architectures, and finally, to take advantage of the enormous amounts of simulation data by suitable visualization methods and data reduction mechanisms, and to analyze them to gain further knowledge. As part of the cooperation between the project leaders and staff, which came from six different faculties, a far-reaching understanding of the physicochemical basics as well as application-relevant questions has been achieved, but also many new solution strategies have been developed. Over the last twelve years, the SFB 716 has been involved intensively in the development, optimization and validation of particle simulation algorithms, program codes, visualization methods and force fields. Furthermore, we focused on the transference of our simulation results to experimentally accessible systems, and thus compare our models to real world experimental data. For this purpose, in particular the simulation program packages IMD, Pasimodo, ESPResSo, as well as the visualization framework MegaMol have been further extended, but new methodologies have also been integrated, validated, and optimized for other software environments. The application spectrum of the methods ranged from the agglomeration of soot particles, gold nanoparticles, or supramolecular complexes, to the material strength determination of copper-based alloys, the laser ablation of materials, up to protein interactions, the sequencing of DNA in nanopores, or investigations of certain DNA conformations to only name a few examples. In addition, many new algorithms have been developed in the HPC area, and interactive visualization techniques and novel data analysis have been implemented. In addition, the SFB 716 has also contributed significantly to the development of particle methods in the SimTech Cluster of Excellence, and members of the SFB have been actively teaching in the Elite Bachelor's and Master's courses "Simulation Technology". Ultimately, SFB 716 members have thus also contributed to the success of the new cluster of excellence "Daten-integrierte Simulationswissenschaft" that successfully attracted funding in the new excellence strategy 2018.

Publications

DFG Programme Collaborative Research Centres

Completed projects

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