Bayreuth 1998 – wissenschaftliches Programm
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SYB: Symposium Polymere und kleine Moleküle an Grenzflächen
SYB 7: Polymere und kleine Moleküle an Grenzflächen
SYB 7.6: Vortrag
Mittwoch, 11. März 1998, 15:40–16:00, H18
Molecular dynamics simulations of cylindrical micelles at solid-liquid interfaces — •Nikolai Severin1, Britta L. Schuermann1, Ernst W. Knapp2, and Jurgen P. Rabe1 — 1Humboldt University Berlin, Department of Physics, Invalidenstr. 110, 10115 Berlin — 2Free University Berlin, Institute for Crystallography, Takustr. 6, 14195 Berlin
Molecular dynamics (MD) simulations were performed in order to reveal the structure and dynamics of cylindrical micelles of tetradecyltrimethylammonium bromide (TAB) molecules in water and at the interfaces formed with different substrates. Recent scanning force microscopy (SFM) images allowed to establish the shape of these aggregates but did not give more detailed information on their molecular structure and dynamics. The structures established by SFM were adopted to create starting configurations for the MD simulations. Cylindrical micelles on gold, half micelles on paraffin and half micelles on gold were computed over 1 ns with the simulation program Insight. In order to probe how reliable the simulated structures are also a cylindrical micelle of TAB in water was simulated. Its structure and dynamics was compared quantitatively with NMR and SANS experiments. The results were also compared qualitatively to the standard picture of ionic micelles. Generally good agreement between simulated and experimental results was found.