Dynamics of intercalated molecules. Part 2.—A molecular-dynamics simulation of methane in ‘C24Cs’(CH4)

Abstract

The dynamics of molecular methane sorbed in the two-dimensional sandwich structure of ‘C₂₄Cs’(CH₄) is simulated for different assumptions of the sorption potential and graphite charge distribution. The effect of temperature on the spatial distribution of the sorbed molecule is followed. Correlation functions for the motions of and about the centre of mass are computed for different temperatures and the molecular behaviour up to the desorption point characterised by the evolution of the corresponding frequency spectra of motions in the sorption site.