Regensburg 2013 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: Poster: Organic Semiconductors
CPP 32.2: Poster
Mittwoch, 13. März 2013, 16:30–18:30, Poster C
Self-aggregation of fullerene derivatives in water: a molecular dynamics simulation study — •Srinivasa Rao Varanasi1, Olga Guskova1, Andreas Jonn1, Peter Friedel1, and Jens-Uwe Sommer1,2 — 1Leibniz Institute of Polymer Research, Dresden, Germany — 2TU Dresden, Dresden, Germany
Some of the amphiphilic derivatives of fullerene are known to self-assemble in solution at the nanoscale into various shapes (spherical, rod-like and vesicle depending on the length of the side chain, functionality of the substituent, concentration and temperature). This self aggregation behaviour seems to determine their photophysical as well as photochemical activities. The understanding of self aggregation behaviour in water is not only useful in photovoltaic applications but also in biomedical applications (for example, effects on lipid membranes) . We present here a molecular dynamics simulation study on amphiphilic fullerene derivatives in water. We used PCFF force field along with Girifalco`s parameters for modeling fullerene derivatives and TIP3P model for water. In this study, we analyze various structural and dynamic properties related to fullerene derivatives as well as water.