Statics and dynamics of ethane molecules in AlPO4-5:: A molecular dynamics simulation study

From an experimental perspective, there has been disagreement among researchers on whether ethane would display single-file or normal diffusive behavior in the channels of AlPO4-5. Pulsed field gradient nuclear magnetic resonance measurements implied single-file diffusion, while quasielastic neutron scattering showed normal diffusion. In this paper we present the results of extensive classical molecular dynamics simulations of the diffusion of ethane molecules adsorbed in AlPO4-5. Our aim is to provide microscopic details of the static and dynamic properties of the adsorbed molecules in order to verify whether the conditions for the single-file regime can be achieved in a nondefective AlPO4-5 crystal structure.