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 C(16)H(34) 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.
Forschungs-Neutronenquelle Heinz Maier-Leibnitz (FRM II) and Physik Department E13, Technische Universität München, Garching, Germany. hmorhenn@frm2.tum.de
Humphrey
H
Morhenn
Sebastian
S
Busch
Tobias
T
Unruh
D000473:Alkanes / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D033363:Neutron Diffraction; D044367:Phase Transition; D015203:Reproducibility of Results; D013997:Time Factors
D000473:Alkanes; C007932:n-hexadecane