Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 38: Computational Physics of Soft Matter I

CPP 38.9: Talk

Wednesday, March 18, 2015, 12:15–12:30, C 264

Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals — •Florian Fürstenberg¹, Andrey A. Gurtovenko², Maxim Dolgushev¹, and Alexander Blumen¹ — ¹Theoretische Polymerphysik, Universität Freiburg, Hermann-Herder-Str. 3, 79104 Freiburg, Deutschland — ²Institute of Macromolecular Compounds, Russian Academy of Sciences, Bolshoi pr. V.O. 31, St. Petersburg, 199004 Russia

In the last few years hyperbranched macromolecular structures have become an important field of investigation. Within this broad class, highly symmetrical polymers (such as dendrimers) are of special theoretical interest. While dendrimers were extensively synthesized, Vicsek fractals (VF) constitute another interesting class of symmetrical, deterministic structures. Here we introduce the new class of polyamidoamine Vicsek fractals (PVF). Although a VF architecture is not being synthesized so far, we study PVF in silico and employ extensive molecular dynamics simulations along with the coarse-grained MARTINI force-field^[1] to unravel their structural and dynamic characteristics in dilute solution. Following the method developed for PAMAM dendrimers (PD) in Ref. [2], allows us to discuss the differences in the investigated quantities for PD and PVF brought about by their different molecular architectures^[3].

[1] S.J. Marrink et al., J. Phys. Chem. B 27, 7812 (2007).
[2] H. Lee and R.G. Larson, Macromolecules 44, 2291 (2011).
[3] F. Fürstenberg et al., Macromol. Theory Simul. (2014). DOI: 10.1002/mats.201400063