Molecular simulations provide a very useful tool for understanding the structure-property relations of various materials. Application of these techniques to polymeric materials, however, is not straight forward due to the broad range of length and time scales characterizing them [1]. For this reason multi-scale modeling techniques that are using information from different length and time scales are needed.

 

We develop hierarchical simulation approaches that combines microscopic (atomistic) and mesoscopic (coarse grained) simulations, which can generally be applied to polymeric materials. The general procedure involves the following steps:

First a coarse-grained (CG) model for the specific polymer is chosen. The CG force field bonded parameters are obtained from detailed atomistic simulations of random walks.  based on data obtained from atomistic simulations of isolated PS dimers, are chosen in a way which allows differentiating between meso- and racemic dyads. Nonbonded interactions between coarse-grained beads can be obtained either as purely repulsive or from potentials of mean force.