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

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 s...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2012-09, Vol.24 (37), p.375108-375108
Main Authors: Morhenn, Humphrey, Busch, Sebastian, Unruh, Tobias
Format: Article
Language:English
Subjects:
Alkanes - chemistry
Chain dynamics
Condensed matter
Condensed matter: structure, mechanical and thermal properties
Diffusion welding
Exact sciences and technology
Lattice dynamics
Melts
Molecular Conformation
Molecular dynamics
Molecular Dynamics Simulation
Neutron Diffraction
Neutron scattering
Phase Transition
Physics
Reproducibility of Results
Scattering functions
Simulation
Time Factors
Vibrational states in disordered systems
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Summary: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.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/24/37/375108