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

From an experimental perspective, there has been disagreement among researc hers on whether ethane would display single-file or normal diffusive behavi or in the channels of AlPO4-5. Pulsed field gradient nuclear magnetic reson ance measurements implied single-file diffusion, while quasielastic neutron scattering showed normal diffusion. In this paper we present the results o f extensive classical molecular dynamics simulations of the diffusion of et hane molecules adsorbed in AlPO4-5. Our aim is to provide microscopic detai ls 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.