DPG Phi
Verhandlungen
Verhandlungen
DPG

Berlin 2018 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

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 Friedrich21Institut 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

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2018 > Berlin