Computational Chemical Engineering

Fraunhofer Institute for Algorithms and Scientific Computing SCAI

A profound understanding of the microscopic behavior of chemical systems is of substantial importance both for material and drug design. Computer simulations can  contribute essentially to this purpose. We work on problems in the design and the investigation of polymer and protein systems and develop corresponding software and algorithms.

An appropriate modelling of the occurring force fields is a precondition for reliable molecular dynamics simulations. For this purpose SCAI develops a program package, which optimizes the force field paramters that have to be determined.

The computer simulation of polymer and protein systems has to face a scale problem, i.e. the interesting quantities require different scales of detail of the problem under consideration, reaching from the level of a single atom to the overall behavior of a polymer chain or even a polymer network. The time and length scales involved in a given problem can span several orders of magnitude. For the investigation of complex systems and effects (e.g. adsorption at surfaces, membranes or composites), it is necessary to simulate very large numbers of particles which means reaching fast the technically feasible due to limited computing resources. Here, the technique of  Mesoscale Coarse Graining opens up new possibilities.

A software package which will make this technique available for efficient simulations is ESPResSo++.