Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: New Perspectives of Scattering at Soft Matter
CPP 30.5: Vortrag
Mittwoch, 28. März 2012, 16:15–16:30, C 264
Chain dynamics of n-alkanes studied by neutron scattering and MD simulations — •Humphrey Morhenn1, Sebastian Busch1, and Tobias Unruh2 — 1Physik Department E13 and Forschungs-Neutronenquelle Heinz-Maier-Leibnitz (FRM II), Technische Universität München, 85747 Garching, Germany — 2Lehrstuhl für Kristallographie und Strukturphysik, Friedrich-Alexander-Universität Erlangen-Nürnberg, 91058 Erlangen, Germany
The analysis of local molecular dynamics on time scales shorter than the long-range diffusion relaxation time is challenging. Quasielastic neutron scattering probes the dynamics on a molecular length and a picosecond time scale. Corresponding data was used to validate MD simulations of liquid hexadecane with respect to the short time dynamics. From the analysis of the MD simulations a detailed picture of the local molecular motions in the liquid could be gained. It is e.g. possible to distinguish and specify local torsional dynamics and global rotational diffusion of the molecules. Using this information a physical model describing the short time motion of medium chain molecules is being developed.