Berlin 2018 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster Session I
CPP 20.22: Poster
Monday, March 12, 2018, 17:30–19:30, Poster A
Molecular dynamics simulation of hyperbranched polymers as a twofold distributed polymer system — •Peter Friedel1, Shamila Firdaus1,2, Albena Lederer1,2, and Susanne Boye1 — 1Leibniz-Institut für Polymerforschung Dresden e.V., Dresden, Germany — 2Technische Universität Dresden, Dresden, Germany
The properties of hyperbranched polymers are determined by a molar mass and a configuration distribution which makes the experimental characterization difficult.
The developement of a simple simulation approach which may describe the properties of such a twofold distributed hyperbranched polymer system is the aim of the following denoted procedure. Starting with a well optimized monomer unit one may build up a set of hyperbranched polymer models (e.g., the specific poly(2,2-bis(hydroxymethyl)propionic acid) polymer system) with different molar masses and configurations (from linear over hyperbranched up to dendritic ones). Performing corresponding molecular dynamics simulations of every model of this set diluting it in an explicit solvent (i.e. THF) and equilibrating the whole NpT ensemble up to a standard state one is able to evaluate the corresponding trajectories (time averaged radii of gyration, monomer densities, pair distance distributions etc.).
These results may be weighted summarized and represent the properties of the called polymer system which are comparable to the experimental findings and to corresponding MC simulations (NVT ensemble with implicit solvent).