Rotational molecular dynamics in the R1 phase of n-nonadecane

Reorientational dynamics of n-nonadecane molecules in the R1 phase have been investigated by means of molecular dynamics computer simulations (MD) and incoherent quasielastic neutron scattering (IQNS) techniques. Models based on jump process and rotational diffusion are compared with the calculated intermediate scattering functions and with the experimental spectra. A four-site jump model must be ruled out while a model based on a fourfold potential with two different barriers could be used to interpret the data succesfully.SCOPUS: ar.j