Modeling Structure Formation Processes
Developing new materials for further applications it is decisive to understand the structure formation processes of the unterlying chemical reaction mechanism as well as the influence factors on the resulting morphology in detail. Hereby, we are especially interested in the structure formation process of twin polymerization, which is an effective synthesis method to fabricate nanoporous hybrid materials with defined domaines in the range of 0.5 to 3 nm.
To investigate and to get insights into the structure formation process of twin polymerization on different levels of detail, we develop and extent various modeling approaches. Amongst others, we utilize coarse grained lattice based Monte Carlo models to analyze the dynamical behavior occuring during the reaction process. We analyze the reaction kinetics to characterize thermodynamical properties to the reaction mechanism and we apply reactive molecular dynamics simulations to investigate the twin polymerization on the atomic length scale.