Dresden 2014 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 37: Poster Session 2
CPP 37.8: Poster
Mittwoch, 2. April 2014, 15:00–19:00, P3
ReaxFF reactive force field model for Twin Polymerization — •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,...).
The corresponding parameterizations known in literature are not able to describe the twin polymerization process to its full extent.
Here, we present out adapted ReaxFF model, so that the first steps of the twin polymerization are captured properly.
[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