Regensburg 2007 – wissenschaftliches Programm
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SYPE: Symposium Polyelectrolytes
SYPE 2: Polyelectrolytes I
SYPE 2.7: Hauptvortrag
Donnerstag, 29. März 2007, 16:00–16:30, H37
Bundling Phenomena in Semiflexible Polyelectrolytes — •Christian Holm1,3, Mehmet Sayar2, and Berk Hess3 — 1Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe - Universität, Frankfurt, Germany — 2Koc University, College of Engineering, Istanbul, Turkey — 3Max-Planck-Institut für Polymerforschung, Mainz, Germany
We present the results of extensive computer simulations performed on solutions of monodisperse charged rod-like polyelectrolytes. In the first part of the talk we investigate the bundle formation of DNA-like semiflexible generic polyelectrolytes. DNA is known to aggregate in the presence of multivalent cationic condensing agents into toroidal and bundle like structures. We study a coarse-grained semiflexible bead-spring model in the presence of trivalent counterions, using a combination of parallel tempering and hybrid Monte Carlo techniques. Our results show that for small values of the electrostatic interaction the solution mostly consists of dispersed single rods. In the second part of the talk we investigate the bundle formation in solution of hydrophobically modified sulfonated poly(p-phenylene) oligomers (PPP) via atomistic simulations in the presence of Na and divalent Ca counterions. We show that the basic packing of the PPP oligomers does not change upon increase of the counterion valency, but the interaction among bundles goes from repulsive to attractive.