Berlin 2018 – scientific programme

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DY: Fachverband Dynamik und Statistische Physik

DY 70: Poster: Flows, Patterns, Delay, Reaction Diffusion

DY 70.16: Poster

Thursday, March 15, 2018, 15:30–18:00, Poster A

Modeling Structure Formation of Twin Polymerization via a reactive Bond Fluctuation Model — •Janett Prehl, Constantin Huster, and Halit Taskin — Institut für Physik, Technische Universität Chemnitz, Chemnitz, Germany

Understanding the structure formation of new chemical processes is a big challenge for the development of new materials as for instance in the case of Twin Polymerisation (TP). The TP is a chemical method to synthesize interesting nano-porous hybrid materials with organic and inorganic domains in the range of 0.5 up to 3nm for further industrial applications.
In order to obtain the key mechanisms of structure formation processes of TP the reactive bond fluctuation model (rBFM) [1] is developed. In comparison to the classic BFM the rBFM can deal with multiple bond vectors instead of only 1 between the beads. The beads represent the monomers and the bond vector can form and cleave. Within reactive Monte Carlo steps of the rBFM the complex reaction mechanism of TP is defined. By doing so, resulting structural properties as for example the amount of bonds per particle (BpP) or the radial distribution function (RDF) are compared with experimental data.
This comparison will help us to find correlations between the structure formation process and morphological properties of emerging materials.
 [1]  K.H.Hoffmann, J.Prehl, Reac Kinet Mech Cat DOI: 10.1007/s11144-017-1303-y