TP 1: Theory of the Mechanism of the Twin Polymerisation (1. FP)

In the group of A. Auer we focus on the molecular processes of the twin polymerization using electronic structure methods. Modern tools of quantum chemistry are applied to unravel the basic reaction mechanisms, possible intermediates and the most important influences on structure formation processes.

During the first funding period of the Forschergruppe our studies contributed to obtain detailed information about the reaction mechanism of prototype twin polymerization processes, including important side reactions or different initiation methods.
In cooperation with the experimental groups, basic mechanistic principles were derived for various types of twin polymerizations. A reoccuring motif is, for example, the fast formation of the organic network, in which demixing of the components is impeded. The formation of the inorganic network follows on a longer timescale.
In conjunction with a coarse grained model of the polymerization process, the information obtained from quantum chemical calculations has helped to identify the most important influences on the formation of nanocomposite materials by twin polymerization. This way, the influence of proton mobility or relative reaction rates on the formation of a nanocomposite were unraveled.

>>> TP 1 during 2nd Funding Period

>>> Overview of Subprojects of 1st Funding Period