Berlin 2018 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 63: Polymer and Molecular Dynamics II
CPP 63.12: Talk
Thursday, March 15, 2018, 12:30–12:45, C 264
Molecular Dynamics Simulation of Twin Polymerization via SDAT-ReaxFF — •Janett Prehl1, Thomas Schönfelder1, and Joachim Friedrich2 — 1Institut für Physik, Technische Universität Chemnitz, Chemnitz, Germany — 2Institut für Chemie, Technische Universität Chemnitz, Chemnitz, Germany
Twin polymerization enables the formation of two different macro-molecular structures from organic-inorganic hybrid materials in one single process step. To investigate in structure formation process on the atomic scale we utilize reactive molecular dynamics simulation via the SDAT-ReaxFF force field [1-3]. This recently developed extention of the ReaxFF force field is capable to cope with the complexity of the reaction mechanism of twin polymerization. The new feature of SDAT-ReaxFF is to define several atom types per chemical element instead of only one, as it is in the orginial ReaxFF.
In this presentation we introduce the SDAT-ReaxFF in the context of Twin Polymerization. We will show that we are able to model all partial reaction steps and the subsequent polymerization with this approach.
[1] T.Schönfelder et al., Chem Phys 440 (2014) 119–126
[2] J.Prehl et al., J Chem Phys C 121 (2017) 15984–15992
[3] K.H.Hoffmann, J.Prehl Reac Kinet Mech Cat DOI: 10.1007/s11144-017-1303-y