Dresden 2017 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 11: Modelling and Simulation of Soft Matter

CPP 11.10: Talk

Monday, March 20, 2017, 17:30–17:45, ZEU 255

Modeling Structure Formation of Twin Polymerization via a reactive Bond Fluctuation Model — •Janett Prehl and Constantin Huster — Technische Universität Chemnitz, Chemnnitz, Deutschland

Utilizing twin polymerization the formation of nanostructured organic-inorganic hybrid materials is possible in only one single reaction process. These hybrid materials consist of an interweaved organic polymer with an inorganic network. Both materials exhibit nanoporous structures at 0.5-3nm, which is a desirable property for i.e. gas storage- or fuel cell media.

Although a huge class of twin monomers triggering twin polymerization are identified and first quantum chemical calculations are performed, the structure formation process leading to the nanoporous materials as well as influence factors defining the porosity are still not known in detail. However, this knowledge would help to design customized materials for future applications.

To gain insights into the structure formation process and the resulting morphology we develop a Monte-Carlo-based reactive bond fluctuation model for twin polymerization. After introducing our model and explaining the obtained results we will also compare them with experimental data.