Diffusion anomaly as a function of molecular length of linear molecules: Levitation effect

Previous work on monatomic spherical sorbates has shown the existence of an anomalous peak in self-diffusivity (D) when plotted as a function of size of the diffusant. Molecular dynamics studies on linear molecules of different lengths / in zeolite NaY at 140 and 200 K are reported. It is seen that there is a peak in D as a function of I, suggesting that the levitation effect exists for linear molecules, the simplest member of polyatomics. This is confirmed by the lowering of the activation energy for the molecule whose length I exhibits highest D. Related quantities of interest such as the guest-host interaction energy and preexponential factor are discussed.