Regensburg 2022 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 10: Modeling and Simulation of Soft Matter (joint session CPP/DY)

DY 10.7: Talk

Monday, September 5, 2022, 16:45–17:00, H39

Modelling process-structure-properties of polymer nanocomposites — •Janett Prehl, Constantin Huster, and Karl Heinz Hoffmann — TU Chemnitz, Chemnitz, Germany

Twin polymerization is a complex chemical reaction process leading to a broad range of organic-inorganic nano composite materials.

Within this presentation we will show our latest results [1] on the theoretical analysis of the structure formation process of twin polymerization via a previously introduced lattice-based Monte Carlo method, the reactive bond fluctuation model [2]. We analyze the effects of various model parameters, such as movability, attraction, or reaction probabilities on structural properties, like the specific surface area, the radial distribution function, the local porosity distribution, or the total fraction of percolating elements.

From these examinations, we may identify structural key factors and thus chemical properties of the underlying components that need to be adapted to fulfill desired requirements for possible applications.

[1] Prehl, J. and Huster, C., polymers 11 (2019) 878

[2] Hoffmann, K.H. and Prehl, J., Reac. Kinet. Mech. Cat. 123 (2018) 367-383; Huster, C., Nagel, K., Spange, S., and Prehl, J., Chem. Phys. Lett. 713 (2018) 145-148