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

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Morhenn H, Busch S, Unruh T
Zeitschrift: Journal of Physics: Condensed Matter
Verlag: IOP PUBLISHING LTD
Jahr der Veröffentlichung: 2012
Band: 24
Heftnummer: 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-Autoren / FAU-Herausgeber

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


Autor(en) der externen Einrichtung(en)
Forschungs-Neutronenquelle Heinz Maier-Leibnitz (FRM I / II)
Technische Universität München (TUM)


Zitierweisen

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: 

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