Studies of single-file diffusion in AlPO4-5 had shown that the diffusion of adsorbed molecules could occur via the concerted diffusion of weakly bound molecular clusters. Molecular dynamics methods were introduced which permitted metastable adsorbed clusters to be studied at arbitrary temperatures. These methods were used to provide the first detailed characterization of the diffusion and dissociation kinetics of isolated SF6 and CF4 clusters, containing up to 18 molecules, adsorbed in AlPO4-5 pores. The evolution of these clusters was dominated by the existence of concerted mechanisms for cluster motion.

Characterization of Molecular Cluster Diffusion in AlPO4-5 using Molecular Dynamics. Sholl, D.S.: Chemical Physics Letters, 1999, 305[3-4], 269-75