Chain dynamics in a hexadecane melt as seen by neutron scattering and identified by molecular dynamics simulations

Journal article


Publication Details

Author(s): Morhenn H, Busch S, Unruh T
Journal: Journal of Physics: Condensed Matter
Publisher: IOP PUBLISHING LTD
Publication year: 2012
Volume: 24
Journal issue: 37
ISSN: 0953-8984
eISSN: 1361-648X


Abstract


Different local and global chain dynamics in a C16H34 melt could be revealed by resolution resolved time-of-flight quasielastic neutron scattering and complementary molecular dynamics simulations. Thereby it has been demonstrated that the measured intermediate scattering functions can validate the simulated data on the pico- to nanosecond timescale. Remarkably the shape of the experimentally measured intermediate scattering functions can be reproduced excellently by molecular dynamics simulations. It was found that although the extracted apparent activation energy corresponds to the long-range diffusion value, the molecular dynamics in this time range are mainly due to local bond rotations and the rotation of entire molecules.



FAU Authors / FAU Editors

Unruh, Tobias Prof. Dr.
Professur für Nanomaterialcharakterisierung (Streumethoden)


External institutions with authors

Forschungs-Neutronenquelle Heinz Maier-Leibnitz (FRM I / II)
Technische Universität München (TUM)


How to cite

APA:
Morhenn, H., Busch, S., & Unruh, T. (2012). Chain dynamics in a hexadecane melt as seen by neutron scattering and identified by molecular dynamics simulations. Journal of Physics: Condensed Matter, 24(37). https://dx.doi.org/10.1088/0953-8984/24/37/375108

MLA:
Morhenn, Humphrey, Sebastian Busch, and Tobias Unruh. "Chain dynamics in a hexadecane melt as seen by neutron scattering and identified by molecular dynamics simulations." Journal of Physics: Condensed Matter 24.37 (2012).

BibTeX: 

Last updated on 2018-06-08 at 20:11