Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 49: Polymer Dynamics I
CPP 49.4: Vortrag
Donnerstag, 3. April 2014, 17:45–18:00, ZEU 260
Modeling Twin Polymerization processes by ReaxFF — •Thomas Schönfelder1, Joachim Friedrich2, Steffen Seeger1, Janett Prehl1, and Karl Heinz Hoffmann1 — 1Department of Physics, Computational Physics, TU Chemnitz — 2Department of Chemistry, Theoretical Chemistry, TU Chemnitz
Twin polymerization is a new synthesis concept which enables the formation of two different macromolecular structures from organic-inorganic hybrid materials in one single process step [1]. It is characterized by two main process types - electrophilic substitutions contributing to the organic network formation and condensation reactions building the inorganic structure for the reviewed monomer 2,2*-spirobi[4H-1,3,2-benzodioxasiline]. To understand the formation process we develop a first-principles-based ReaxFF reactive force field for C/O/H/Si(S,F,Ti,...).
In this work we focus on the required parameters to model the twin-monomer structure and the electrophilic substitution leading to implications on the force field. After extending the ReaxFF model accordingly we are able to present the first steps of the twin polymerization process by molecular dynamics simulations.
[1]: Nanocomposites Prepared by Twin Polymerization of a Single-Source Monomer. S. Grund, P. Kempe, G. Baumann, A. Seifert, S. Spange, Angew. Chem. Int. Ed. 2007, 46, 628-632. DOI: 10.1002/anie.200504327