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| - Simulation of Collective Dynamics of n-Nonadecane in the Urea Inclusion Compound
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| - Collective translational vibrations ofn-nonadecane molecules incorporated within the channels ofurea inclusioncompounds are investigated at 180K by molecular dynamics simulation.Incoherent inelastic neutron scattering(INS) profiles are calculated from the simulation trajectories andcompared to experiment. The results allowinterpretation of the peaks in the low-energy INS spectrum.Intermolecular intrachannel vibrations of theguest n-nonadecane molecules along the channel axis giverise in the simulation to a peak in the density ofstates at ≈20 cm-1, the cutoff frequency ofthe corresponding longitudinal acoustic mode propagatingalongthe channel axis. This is assigned to the experimental peak at≈23 cm-1. At lower wave numbers apeakin the dynamic structure factor arises from the relative displacementsof host and guest substructures (i.e., therigid-body sliding of the array of alkane molecules within thechannels).
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