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DY: Fachverband Dynamik und Statistische Physik

DY 13: Crystallization, Nucleation and Self Assembly II (joint session CPP/ DY)

DY 13.7: Vortrag

Montag, 16. März 2015, 17:45–18:00, PC 203

All-atom MD simulation of fullerene dyads in water: Exploring hydrophobic hydration — •Olga Guskova¹, Srinivasa Rao Varanasi^{1, 2}, and Jens-Uwe Sommer^{1, 3} — ¹Leibniz-Institut für Polymerforschung Dresden e. V., Theorie der Polymere, Hohe Str. 6, 01069 Dresden, Deutschland — ²University of Queensland, School of Chemical Engineering, St Lucia QLD 4072, Australia — ³Technische Universität Dresden, Institut für Theoretische Physik, Zellescher Weg 17, 01069 Dresden, Deutschland

The nanometer-sized C60 fullerene, being a boundary case between small and large hydrophobes, represents an interesting object for the investigation of hydrophobic hydration. Extensive MD simulations are performed to study the solvation of pristine fullerene and fullerene dyads as well as their self-assembly in water [1]. The solute-solvent interactions, which reflect in the structure of solvation shells, translational and orientational dynamics of water molecules near the hydrophobic C60 cage and hydrophilic side chain, the H-bond networks and their defects, as dangling -OH bonds, are described. The agglomeration behavior of fullerenes is evaluated by determining sizes of the clusters, solvent accessible surface areas, and shape parameters. [1] O. Guskova, S.R. Varanasi, and J.-U. Sommer, J. Chem. Phys. 141 (14), 144303 (2014).