Statics and dynamics of ethane molecules in AlPO(4)-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 AlPO(4)-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 AlPO(4)-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 AlPO(4)-5 crystal structure.
Demontis
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Dipartimento di Chimica, Università di Sassari, Via Vienna 2, I-07100 Sassari, Italy.
Gulín González
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J
Suffritti
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GB
Tilocca
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A