Diffusion of pentane isomers in faujasite-type zeolites : NMR and molecular dynamics study

Diffusion of pentane isomers in zeolites NaX has been investigated using pulsed field gradient nuclear magnetic resonance (PFG-NMR) and molecular dynamics (MD) techniques respectively. Temperature and concentration dependence of diffusivities have been studied. The diffusivities obtained from NMR are roughly an order of magnitude smaller than those obtained from MD. The dependence of diffusivity on loading at high temperatures exhibits a type I behavior according to the classification of Karger and Pfeifer [1]. NMR diffusivities of the isomers exhibit the order D(n-pentane)>D(isopentane)>D(neopentane)D(n-pentane)>D(isopentane)>D(neopentane). The results from MD suggest that the diffusivities of the isomers follow the order D(n-pentane)Ea(isopentane)>Ea(neopentane)Ea(n-pentane)>Ea(isopentane)>Ea(neopentane). The latter follows the predictions of levitation effect whereas those of NMR appears to be due to the presence of defects in the zeolite crystals. The differences between diffusivities estimated by NMR and MD are attributed to the longer time and length scales sampled by the NMR technique, as compared to MD.

Graphical abstractPentane isomers in zeolite NaY. Two alpha cages connected through a 12 membered window is shown in the figure. The blue molecules are the pentane isomers.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► NMR and MD study of pentane isomers in faujasite. ► Diffusivities and activation energies reported. ► Differences in the results attributed to differences in time scale of observation.