Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster Session I
CPP 20.30: Poster
Montag, 12. März 2018, 17:30–19:30, Poster A
Molecular Modeling of Polycarbonate Materials: Glass Transition and Mechanical Properties — •Karol Palczynski1, Andreas Wilke2, Manfred Paeschke2, and Joachim Dzubiella1 — 1Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner Platz 1, 14109 Berlin, Germany — 2Bundesdruckerei GmbH, Kommandantenstraße 18, 10969 Berlin, Germany
Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step towards creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method to parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.