Berlin 2015 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 58: Computational Physics of Soft Matter II
CPP 58.9: Vortrag
Mittwoch, 18. März 2015, 18:00–18:15, PC 203
Reactive molecular dynamics simulation of the twin polymerization process with ReaxFF — Thomas Schönfelder1, •Janett Prehl1, Joachim Friedrich2, Steffen Seeger1, Stefan Spange3, and Karl Heinz Hoffmann1 — 1Computerphysik, Technische Universität Chemnitz — 2Theoretische Chemie, Technische Universität Chemnitz — 3Polymerchemie, Technische Universität 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. To gain insights into formation processes we implement a first-principles-based ReaxFF reactive force field for C/H/O/Si for the initial electrophilic substitution of an aromatic system [1]. In this presentation we first give a brief introduction to the details of twin polymerization and afterward we present our progress [2] in establishing an appropriate reactive force field parametrization to model all partial reaction steps and the subsequent polymerization at least for small system sizes.
[1] T. Schönfelder, J. Friedrich, J. Prehl, S. Seeger, S. Spange, and K. H. Hoffmann, Chem. Phys. 440 (2014) 119-126
[2] T. Schönfelder, J. Prehl, J. Friedrich, and K. H. Hoffmann, to be submitted